<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="8.3282"
                        y3="-1.3456"
                        z3="-0.4369"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.9930"
                        y3="-0.0354"
                        z3="-0.3418"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7873"
                        y3="0.7767"
                        z3="0.1430"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.3363"
                        y3="0.5254"
                        z3="0.1312"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4100"
                        y3="0.2088"
                        z3="-0.2219"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.5298"
                        y3="-0.3384"
                        z3="-0.2933"/>
                  <atom elementType="C" id="a7" x3="0.7949" y3="0.9845" z3="0.3202"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.8749"
                        y3="0.2353"
                        z3="0.1639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1424"
                        y3="0.3403"
                        z3="-0.0219"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-8.0692"
                        y3="-0.6509"
                        z3="-0.2011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3342"
                        y3="1.1413"
                        z3="0.5181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-9.4125"
                        y3="-0.0626"
                        z3="0.2316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.6660"
                        y3="0.4780"
                        z3="0.2640"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-10.5674"
                        y3="-0.9712"
                        z3="-0.1616"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.1941"
                        y3="-0.4097"
                        z3="1.2015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.3688"
                        y3="0.7529"
                        z3="-0.9091"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.4247"
                        y3="-1.0224"
                        z3="0.9660"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.5995"
                        y3="0.1404"
                        z3="-1.1447"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.1276"
                        y3="-0.7473"
                        z3="-0.2071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9808"
                        y3="-0.0783"
                        z3="-1.4376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8907"
                        y3="-1.0673"
                        z3="0.0161"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8431"
                        y3="0.8665"
                        z3="1.2353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8638"
                        y3="1.7965"
                        z3="-0.2547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4625"
                        y3="1.5401"
                        z3="-0.2657"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3281"
                        y3="0.6104"
                        z3="1.2248"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3328"
                        y3="0.1520"
                        z3="-1.3149"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3539"
                        y3="-0.8239"
                        z3="0.1455"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.4080"
                        y3="-1.3471"
                        z3="0.1202"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.5339"
                        y3="-0.4403"
                        z3="-1.3854"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.7040"
                        y3="1.0681"
                        z3="1.4102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7693"
                        y3="2.0060"
                        z3="-0.0788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.0114"
                        y3="1.2279"
                        z3="-0.2824"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.8552"
                        y3="0.3771"
                        z3="1.2516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1672"
                        y3="-0.6774"
                        z3="0.3883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2323"
                        y3="0.2396"
                        z3="-1.1109"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.9386"
                        y3="-1.6369"
                        z3="0.2618"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.0772"
                        y3="-0.8096"
                        z3="-1.2867"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.2145"
                        y3="1.2995"
                        z3="1.5979"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3373"
                        y3="2.1447"
                        z3="0.0732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.4207"
                        y3="0.0842"
                        z3="1.3177"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.5533"
                        y3="0.9212"
                        z3="-0.2307"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-10.6044"
                        y3="-1.1118"
                        z3="-1.2466"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.4712"
                        y3="-1.9545"
                        z3="0.3097"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.5187"
                        y3="-0.5336"
                        z3="0.1567"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.6548"
                        y3="-0.6334"
                        z3="2.1181"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.9666"
                        y3="1.4412"
                        z3="-1.6476"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.8306"
                        y3="-1.7135"
                        z3="1.6996"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.1369"
                        y3="0.3625"
                        z3="-2.0627"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.6729"
                        y3="-1.0413"
                        z3="-1.2940"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20483.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=000066030.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066030</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">19 49 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 16 42 43 44 17 45 18 46 19 47 19 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.361 0.9726 1.5324 1.5306 1.0967 1.097 1.5338 1.0974 1.0973 1.5332 1.0968 1.0969 1.5321 1.0972 1.0975 1.5321 1.0969 1.0969 1.5322 1.097 1.097 1.5313 1.0968 1.0971 1.5341 1.0975 1.0973 1.529 1.0971 1.0972 1.5094 1.0979 1.0976 1.5212 1.096 1.0961 1.3949 1.3949 1.0947 1.0946 1.0944 1.3947 1.0868 1.3947 1.0867 1.395 1.0865 1.395 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 15 12 12 12 42 42 43 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">49 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 16 16 42 43 44 43 44 44 17 45 45 18 46 46 19 47 47 19 48 48 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">108.8985 113.4901 109.1524 108.779 109.4432 109.0067 106.7475 115.7874 108.5574 108.8454 108.2251 108.6924 106.3295 113.0286 109.1541 109.2643 109.3564 108.996 106.8539 115.7563 108.6231 108.3389 108.8656 108.5265 106.3296 112.9432 109.1028 109.3244 109.2272 109.1849 106.8765 113.5626 108.9652 108.9302 109.0723 109.3186 106.7693 113.3834 109.0681 109.177 109.2488 108.9731 106.779 112.649 109.0426 109.4024 109.5742 109.4865 106.4969 113.2708 109.0695 108.9801 109.3292 109.2241 106.7601 113.3754 109.6778 109.6833 108.9717 109.3296 105.5002 111.3488 109.7886 109.8065 109.2974 109.2424 107.2643 120.0372 119.9698 119.993 111.0126 111.0101 110.2381 108.3205 108.0734 108.0797 120.0079 120.6619 119.3301 120.007 120.6562 119.3368 119.997 119.672 120.331 119.9976 119.296 120.7064 119.9877 120.0148 119.9975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">49 49 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 10 10 10 40 40 40 41 41 41 11 11 16 16 11 11 15 15 13 13 45 45 13 13 46 46 15 15 47 47 16 16 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">17 18 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 16 15 16 15 16 42 43 44 42 43 44 42 43 44 17 45 17 45 18 46 18 46 19 47 19 47 19 48 19 48 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">179.9856 0.0187 176.0721 54.1619 -61.1764 -61.5732 176.5166 61.1783 54.5486 -67.3616 177.3001 -176.769 61.3005 -55.2202 61.0375 -60.893 -177.4137 -55.3728 -177.3033 66.1759 -177.181 60.0372 -55.0675 -55.0941 -177.8759 67.0194 59.9867 -62.7951 -177.8998 -179.1754 59.153 -57.3997 -57.3585 -179.0302 64.4172 59.1247 -62.5469 -179.0996 177.4701 55.6796 -60.4487 -59.8761 178.3334 62.2051 55.4564 -66.334 177.5376 -177.4597 60.5699 -55.764 -55.8583 -177.8287 65.8374 60.686 -61.2844 -177.6182 179.405 -58.7203 57.3871 -58.8642 63.0105 179.1179 57.5396 179.4143 -64.4783 -178.8486 59.1531 -57.0493 -56.979 -178.9773 64.8203 59.3417 -62.6565 -178.859 176.4638 54.4105 -61.0161 54.8904 -67.1628 177.4105 -61.5658 176.3809 60.9543 179.5454 -59.2752 58.4233 -58.6015 62.5779 -179.7236 57.8828 179.0622 -63.2394 -89.9861 90.0065 32.4596 -147.5478 147.2981 -32.7093 -60.3017 60.2444 179.9745 178.2325 -61.2215 58.5086 61.1497 -178.3042 -58.5741 179.9918 0.1266 -0.0009 -179.8661 -179.999 -0.1094 -0.0064 179.8833 0.0103 -179.9554 179.8773 -0.0884 0.0042 179.9668 -179.8869 0.0757 -179.9793 -0.0124 -0.0139 179.953 179.9721 0.0052 0.01 -179.9568</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">281</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= 15225 NPrTT= 75180 LenC2= 10513 LenP2D= 32572.</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= 250 RedAO= T EigKep= 6.73D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 281</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">0.00065 0.00170 0.00320 0.00324 0.00330 0.00338 0.00340 0.00350 0.00354 0.00369 0.00384 0.00485 0.01541 0.02148 0.02156 0.02157 0.02157 0.02158 0.02160 0.02162 0.02170 0.02198 0.03425 0.03428 0.03432 0.03436 0.03439 0.03441 0.03454 0.03470 0.03517 0.03540 0.04089 0.04765 0.04784 0.04788 0.04789 0.04795 0.04797 0.04799 0.04802 0.04813 0.04866 0.05455 0.05533 0.05614 0.08362 0.08433 0.08440 0.08447 0.08454 0.08456 0.08457 0.08464 0.08468 0.08476 0.09299 0.12245 0.12274 0.12282 0.12286 0.12295 0.12296 0.12301 0.12308 0.12313 0.12321 0.12852 0.15499 0.15887 0.15999 0.16000 0.16001 0.16007 0.16070 0.17319 0.21225 0.21836 0.21904 0.21906 0.21909 0.21910 0.21912 0.21933 0.21942 0.22005 0.22221 0.22457 0.22598 0.24320 0.24741 0.24979 0.28769 0.29092 0.29122 0.29204 0.29232 0.29233 0.29283 0.29361 0.29531 0.29702 0.30563 0.31686 0.33831 0.33914 0.33959 0.33961 0.33971 0.33981 0.33986 0.33991 0.34001 0.34009 0.34015 0.34017 0.34020 0.34023 0.34025 0.34032 0.34034 0.34037 0.34052 0.34105 0.34124 0.34241 0.34278 0.34281 0.34652 0.35152 0.35203 0.35251 0.35557 0.42231 0.42348 0.45305 0.46118 0.46724 0.49408 0.52280 0.53268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.95706288D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155117 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">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 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 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</array>
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                     </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">0.000020 0.000003 0.005845 0.001551</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">-5.900470e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">19 49 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 16 42 43 44 17 45 18 46 19 47 19 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4094 0.9892 1.5453 1.5453 1.1102 1.1104 1.5455 1.1104 1.1103 1.5454 1.1103 1.1104 1.5454 1.1101 1.1102 1.5454 1.1104 1.1103 1.5447 1.1106 1.1104 1.5454 1.1104 1.1104 1.5543 1.109 1.1089 1.5459 1.1104 1.1103 1.5216 1.1086 1.108 1.5441 1.1093 1.1094 1.421 1.4169 1.1065 1.1066 1.1057 1.409 1.0972 1.4133 1.0969 1.4136 1.0942 1.4148 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 15 12 12 12 42 42 43 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">49 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 16 16 42 43 44 43 44 44 17 45 45 18 46 46 19 47 47 19 48 48 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">110.61 113.4113 109.3141 109.1753 109.3447 109.1523 106.1893 113.3185 109.1984 109.3301 109.1588 109.3766 106.2119 113.3653 109.3676 109.1613 109.2931 109.2047 106.1986 113.3718 109.3665 109.1485 109.3161 109.1952 106.1914 113.3973 109.1913 109.3039 109.195 109.3114 106.1891 113.1832 109.2406 109.3686 109.2168 109.4016 106.1906 113.4044 109.323 109.1874 109.2572 109.2212 106.195 112.953 109.5758 109.8116 109.0001 109.0568 106.2168 113.3701 109.293 109.3561 109.1738 109.2065 106.1903 112.8421 108.3631 108.6626 110.055 110.0733 106.6345 113.0269 109.1191 109.1653 109.5468 109.5323 106.2218 120.8695 121.3226 117.7741 110.9646 110.9713 111.5731 107.575 107.7892 107.7956 121.6867 119.2968 119.0156 121.4521 119.4187 119.129 119.3814 121.6575 118.9604 119.4845 120.1533 120.3618 116.8948 122.8838 120.2209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="130">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">49 49 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 10 10 10 40 40 40 41 41 41 11 11 16 16 11 11 15 15 13 13 45 45 13 13 46 46 15 15 47 47 16 16 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">17 18 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 16 15 16 15 16 42 43 44 42 43 44 42 43 44 17 45 17 45 18 46 18 46 19 47 19 47 19 48 19 48 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">-179.9152 -0.1731 177.8651 55.9596 -59.8536 -59.8426 178.2519 62.4387 55.9218 -65.9838 178.203 -179.9731 57.7936 -58.0038 57.7516 -64.4817 179.7209 -58.0169 179.7498 63.9523 -179.8852 57.8481 -57.933 -57.9576 179.7757 63.9946 57.8594 -64.4073 179.8116 178.3807 56.3805 -59.3869 -59.3445 178.6552 62.8878 56.4357 -65.5645 178.6681 178.201 56.2824 -59.5504 -59.5043 178.5771 62.7443 56.2748 -65.6438 178.5234 -179.9616 57.8571 -57.9257 -57.9634 179.8554 64.0725 57.8103 -64.371 179.8462 -179.6809 -57.9551 58.3505 -57.749 63.9768 -179.7176 58.0889 179.8147 -63.8797 179.2058 57.1772 -58.6775 -58.5764 179.395 63.5403 57.1887 -64.8399 179.3054 178.7466 56.6133 -58.8846 56.697 -65.4362 179.0659 -58.8616 179.0051 63.5072 -179.9382 -57.7904 57.8992 -57.8433 64.3045 -180.0058 57.8618 -179.9904 -64.3007 -82.6916 95.1471 38.4854 -143.6758 155.734 -26.4272 -59.7866 59.7618 -180.0061 178.3055 -62.1461 58.086 62.1702 -178.2814 -58.0493 177.7848 -2.5548 -0.1286 179.5318 -177.7554 2.4148 0.148 -179.6818 -0.0221 179.6969 -179.6834 0.0356 -0.0171 -179.7773 179.8132 0.053 179.9072 0.1579 0.1805 -179.5688 -179.8726 -0.1389 -0.113</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.3282"
                                 y3="-1.3456"
                                 z3="-0.4369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.9930"
                                 y3="-0.0354"
                                 z3="-0.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.7873"
                                 y3="0.7767"
                                 z3="0.1430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.3363"
                                 y3="0.5254"
                                 z3="0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4100"
                                 y3="0.2088"
                                 z3="-0.2219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.5298"
                                 y3="-0.3384"
                                 z3="-0.2933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.7949" y3="0.9845" z3="0.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.8749"
                                 y3="0.2353"
                                 z3="0.1639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1424"
                                 y3="0.3403"
                                 z3="-0.0219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-8.0692"
                                 y3="-0.6509"
                                 z3="-0.2011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.3342"
                                 y3="1.1413"
                                 z3="0.5181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-9.4125"
                                 y3="-0.0626"
                                 z3="0.2316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.6660"
                                 y3="0.4780"
                                 z3="0.2640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-10.5674"
                                 y3="-0.9712"
                                 z3="-0.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.1941"
                                 y3="-0.4097"
                                 z3="1.2015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.3688"
                                 y3="0.7529"
                                 z3="-0.9091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.4247"
                                 y3="-1.0224"
                                 z3="0.9660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.5995"
                                 y3="0.1404"
                                 z3="-1.1447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.1276"
                                 y3="-0.7473"
                                 z3="-0.2071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.9808"
                                 y3="-0.0783"
                                 z3="-1.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8907"
                                 y3="-1.0673"
                                 z3="0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8431"
                                 y3="0.8665"
                                 z3="1.2353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.8638"
                                 y3="1.7965"
                                 z3="-0.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4625"
                                 y3="1.5401"
                                 z3="-0.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3281"
                                 y3="0.6104"
                                 z3="1.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.3328"
                                 y3="0.1520"
                                 z3="-1.3149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3539"
                                 y3="-0.8239"
                                 z3="0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.4080"
                                 y3="-1.3471"
                                 z3="0.1202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.5339"
                                 y3="-0.4403"
                                 z3="-1.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.7040"
                                 y3="1.0681"
                                 z3="1.4102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7693"
                                 y3="2.0060"
                                 z3="-0.0788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.0114"
                                 y3="1.2279"
                                 z3="-0.2824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.8552"
                                 y3="0.3771"
                                 z3="1.2516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.1672"
                                 y3="-0.6774"
                                 z3="0.3883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2323"
                                 y3="0.2396"
                                 z3="-1.1109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.9386"
                                 y3="-1.6369"
                                 z3="0.2618">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.0772"
                                 y3="-0.8096"
                                 z3="-1.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.2145"
                                 y3="1.2995"
                                 z3="1.5979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3373"
                                 y3="2.1447"
                                 z3="0.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.4207"
                                 y3="0.0842"
                                 z3="1.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.5533"
                                 y3="0.9212"
                                 z3="-0.2307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-10.6044"
                                 y3="-1.1118"
                                 z3="-1.2466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.4712"
                                 y3="-1.9545"
                                 z3="0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-11.5187"
                                 y3="-0.5336"
                                 z3="0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.6548"
                                 y3="-0.6334"
                                 z3="2.1181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.9666"
                                 y3="1.4412"
                                 z3="-1.6476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.8306"
                                 y3="-1.7135"
                                 z3="1.6996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.1369"
                                 y3="0.3625"
                                 z3="-2.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.6729"
                                 y3="-1.0413"
                                 z3="-1.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.753566 9.587271 10.204971 0.000000 11.231490 1.096985 2.152657 2.153996 2.799812 2.755335 4.229185 4.194337 5.226364 5.199753 6.624145 6.602252 7.717067 7.679358 8.197658 8.508141 9.363813 9.636903 10.025894 1.760535 0.000000 10.542532 2.150102 1.097405 2.747987 2.147039 4.168952 2.794705 5.183177 4.212084 6.567349 5.233959 7.691974 6.592628 9.024516 7.152064 7.524816 8.485104 8.801654 9.228127 3.054734 2.514656 0.000000 10.666905 2.153726 1.097274 2.806754 2.152998 4.242504 2.838757 5.265329 4.268999 6.670804 5.295820 7.789455 6.681750 9.133536 7.536696 7.336746 8.839431 8.669614 9.344435 2.482301 3.054375 1.756539 0.000000 13.113298 2.155788 2.811852 1.096846 4.265798 2.160707 5.319044 2.776100 6.717415 4.220538 7.846140 5.226706 9.205333 6.602065 9.960137 9.883729 11.252316 11.184795 11.813808 2.487570 3.057532 3.093217 2.611341 0.000000 12.913912 2.157263 2.766516 1.096929 4.195918 2.156138 5.215686 2.784313 6.595042 4.197606 7.713114 5.224031 9.046242 6.584256 9.576713 9.929940 10.879142 11.191420 11.624403 3.062336 2.518283 2.498184 3.109426 1.761816 0.000000 8.833267 2.838786 2.152044 4.273014 1.097194 5.319113 2.153675 6.707672 2.798914 7.857295 4.217285 9.212962 5.252352 10.360440 6.098721 5.747521 7.228107 6.934399 7.595626 2.660826 3.130672 3.048776 2.484425 4.481302 4.756325 0.000000 8.717237 2.797149 2.148619 4.204798 1.097542 5.217106 2.149552 6.606488 2.759510 7.725019 4.195584 9.090942 5.187329 10.219178 5.662773 6.028912 6.830962 7.137525 7.490196 3.156379 2.551733 2.502565 3.050648 4.757959 4.360776 1.756586 0.000000 13.747493 2.786795 4.197680 2.157526 5.245747 1.096947 6.629655 2.158169 7.737962 2.769461 9.098160 4.206943 10.239001 5.180745 10.698245 11.027641 11.867333 12.165224 12.554209 3.150856 2.534941 4.341887 4.752276 3.062485 2.493618 5.483108 5.081172 0.000000 13.923973 2.776548 4.225412 2.160300 5.294281 1.096851 6.707670 2.157556 7.835436 2.806183 9.206952 4.219109 10.373127 5.207270 11.035532 10.978135 12.201477 12.149673 12.719914 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9065841 0.0526427 0.0523549</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                        <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="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5576 0.9916 -1.3009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7281</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.3321 -122.4919 -112.2880</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0722 -14.0735 -3.2008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6281 -2.7879 7.4160 5.0722 -14.0735 -3.2008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">156.9979 2.6288 -1.6774 22.2842 51.1630 -128.8438 80.7023 -4.4041 0.4837 -1.7639</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26226.1416 -598.9529 -424.7799 123.6113 -1236.8185 -26.5970 -17.2228 -27.6521 -7.7674 -4637.7192 -4032.5017 -166.9372 -46.6592 0.9242 -53.2374</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="8.388421"
                                 y3="-1.446794"
                                 z3="-0.508542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.97776"
                                 y3="-0.095121"
                                 z3="-0.194294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.777036"
                                 y3="0.773372"
                                 z3="0.243951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.346464"
                                 y3="0.510998"
                                 z3="0.189477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.408296"
                                 y3="0.140286"
                                 z3="-0.094289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.546417"
                                 y3="-0.358671"
                                 z3="-0.248684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.793364"
                                 y3="1.006492"
                                 z3="0.345965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.913998"
                                 y3="0.227047"
                                 z3="0.169585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.158875"
                                 y3="0.349698"
                                 z3="0.045673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-8.114028"
                                 y3="-0.642976"
                                 z3="-0.267676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.363446"
                                 y3="1.221793"
                                 z3="0.497713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-9.480518"
                                 y3="-0.066332"
                                 z3="0.168036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.706435"
                                 y3="0.559163"
                                 z3="0.228357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-10.673655"
                                 y3="-0.942419"
                                 z3="-0.271517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.241286"
                                 y3="-0.398345"
                                 z3="1.131905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.443265"
                                 y3="0.839664"
                                 z3="-0.948962">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.46087"
                                 y3="-1.056229"
                                 z3="0.876784">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.668266"
                                 y3="0.19093"
                                 z3="-1.224355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.174239"
                                 y3="-0.760039"
                                 z3="-0.307099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.93849"
                                 y3="-0.248277"
                                 z3="-1.293191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.884773"
                                 y3="-1.103046"
                                 z3="0.262292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.835564"
                                 y3="0.951756"
                                 z3="1.33833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.850279"
                                 y3="1.771312"
                                 z3="-0.237134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.441364"
                                 y3="1.521125"
                                 z3="-0.261644">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.384368"
                                 y3="0.65817"
                                 z3="1.289403">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.347684"
                                 y3="-0.043306"
                                 z3="-1.187392">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.337735"
                                 y3="-0.855613"
                                 z3="0.391275">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.437245"
                                 y3="-1.375695"
                                 z3="0.183515">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.523616"
                                 y3="-0.48681"
                                 z3="-1.351282">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.717666"
                                 y3="1.21095"
                                 z3="1.434947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.740061"
                                 y3="1.994033"
                                 z3="-0.158912">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.024301"
                                 y3="1.245295"
                                 z3="-0.259392">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.935595"
                                 y3="0.35173"
                                 z3="1.272751">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.216525"
                                 y3="-0.635559"
                                 z3="0.551408">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.247035"
                                 y3="0.145765"
                                 z3="-1.040754">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.998749"
                                 y3="-1.664579"
                                 z3="0.151976">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.101719"
                                 y3="-0.758664"
                                 z3="-1.371899">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.25441"
                                 y3="1.433657"
                                 z3="1.58039">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.309736"
                                 y3="2.198027"
                                 z3="-0.023491">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.491174"
                                 y3="0.048809"
                                 z3="1.271333">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a41"
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                                 z3="-0.25121">
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                           </atom>
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                                 z3="-1.372635">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="-1.958823"
                                 z3="0.159475">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-11.637737"
                                 y3="-0.508405"
                                 z3="0.052168">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.695178"
                                 y3="-0.628954"
                                 z3="2.055159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.057927"
                                 y3="1.578204"
                                 z3="-1.662614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.874685"
                                 y3="-1.789832"
                                 z3="1.575185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.223736"
                                 y3="0.427399"
                                 z3="-2.141941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.808425"
                                 y3="-1.169091"
                                 z3="-1.360041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.680369 9.617037 10.173571 0.000000 11.304745 1.110419 2.179074 2.178757 2.793915 2.810612 4.240972 4.244101 5.253168 5.276138 6.670873 6.677388 7.771135 7.808804 8.202784 8.636983 9.365941 9.754233 10.080951 1.775681 0.000000 10.662732 2.179334 1.110366 2.796203 2.178984 4.243379 2.810524 5.261336 4.241341 6.673945 5.273449 7.800731 6.647099 9.181032 7.207440 7.630571 8.548442 8.914109 9.317415 3.095388 2.545763 0.000000 10.735960 2.180968 1.110266 2.828661 2.181734 4.265958 2.813148 5.309559 4.263130 6.712992 5.293855 7.858857 6.684047 9.231331 7.541351 7.387181 8.849351 8.719967 9.373076 2.525510 3.095406 1.775944 0.000000 13.170911 2.181495 2.813077 1.110347 4.266188 2.180583 5.294942 2.823918 6.710428 4.262843 7.847375 5.300727 9.211281 6.701536 9.968955 9.931902 11.260439 11.230321 11.837567 2.540375 3.095765 3.110353 2.603251 0.000000 13.069338 2.178841 2.811480 1.110376 4.241692 2.179458 5.274496 2.799802 6.667536 4.245921 7.808525 5.268122 9.153049 6.674840 9.684742 10.080951 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2.596758 3.153864 4.785939 4.453521 2.527921 3.095495 5.197483 5.483237 1.775719 0.000000 8.347528 4.244576 2.798837 5.261801 2.180063 6.673610 1.110592 7.798173 2.179202 9.183398 2.806898 10.355649 4.217933 11.717987 4.810904 5.305860 6.199681 6.597118 6.971861 4.789526 4.439287 2.568171 3.115157 5.439690 5.133955 3.095932 2.544368 6.792624 7.042661 0.000000 8.393982 4.264740 2.826321 5.309755 2.181576 6.712904 1.110395 7.862236 2.181450 9.239076 2.812412 10.431310 4.235676 11.785938 5.258394 4.906819 6.565396 6.287286 7.000394 4.454916 4.786307 3.156251 2.601074 5.203975 5.490165 2.528183 3.095938 7.044957 6.841782 1.775981 0.000000 15.648048 4.263266 5.292433 2.812736 6.709681 2.181045 7.844703 1.110413 9.231786 2.180170 10.415327 2.817101 11.760903 4.254882 12.453187 12.493207 13.727263 13.766961 14.339531 4.471392 4.787750 5.437083 5.200739 2.597624 3.116525 6.862863 7.038987 3.095884 2.538595 7.925277 7.801026 0.000000 15.531682 4.244567 5.277020 2.811129 6.672266 2.179277 7.811814 1.110400 9.176878 2.179693 10.364745 2.805674 11.690622 4.246490 12.200773 12.586113 13.476068 13.832079 14.241466 4.787579 4.421148 5.135625 5.491393 3.153259 2.569619 7.043361 6.765089 2.532880 3.095542 7.703050 7.978879 1.775892 0.000000 6.314578 5.275296 4.245957 6.672212 2.812215 7.808975 2.182643 9.179125 1.108974 10.362977 2.183590 11.717159 2.780535 12.920066 3.089081 3.852173 4.277534 4.863580 5.033036 5.488781 5.130827 4.422470 4.791005 7.045554 6.766843 3.154261 2.568718 7.698269 7.971960 2.537088 3.098266 9.465087 9.233438 0.000000 6.366798 5.298396 4.270539 6.717223 2.818973 7.849823 2.185635 9.240998 1.108911 10.419759 2.184283 11.791592 2.798248 12.989229 3.739257 3.271973 4.783111 4.425272 5.063207 5.206597 5.439937 4.793462 4.480646 6.872649 7.047531 2.605727 3.120017 7.928545 7.802538 3.098820 2.542579 9.368946 9.471822 1.773804 0.000000 16.401922 5.271947 6.682946 4.251321 7.805969 2.807108 9.190946 2.180652 10.355961 1.110437 11.728178 2.179516 12.898549 2.802853 13.336496 13.717544 14.490549 14.847846 15.206857 5.449830 5.145895 6.799815 7.054107 4.793201 4.444396 7.934811 7.707322 2.577936 3.126213 9.267717 9.478865 3.096149 2.540065 10.274739 10.472633 0.000000 16.527057 5.299245 6.705200 4.260502 7.850423 2.819782 9.229807 2.181394 10.417186 1.110334 11.784213 2.179864 12.974833 2.803473 13.580672 13.645516 14.738186 14.801215 15.313023 5.188991 5.477746 7.038151 6.838784 4.452898 4.786298 7.789149 7.962262 3.146341 2.592478 9.462522 9.339472 2.532657 3.096287 10.496687 10.393476 1.775804 0.000000 6.246496 6.657823 5.247618 7.781980 4.229985 9.165834 2.786220 10.336478 2.174976 11.703381 1.108587 12.900507 2.168204 14.250132 2.739534 3.397283 4.120193 4.589703 4.872369 7.031243 6.772135 5.118462 5.429111 7.913638 7.683552 4.776727 4.422472 9.240594 9.451806 2.550651 3.108238 10.443762 10.251897 2.533311 3.089315 11.758954 11.936663 0.000000 6.270011 6.694797 5.289274 7.842756 4.250067 9.220567 2.808626 10.413778 2.178436 11.774265 1.107958 12.990558 2.167964 14.333845 3.436128 2.693249 4.618477 4.092705 4.874932 6.829119 7.025005 5.466430 5.182035 7.784245 7.955758 4.444655 4.775018 9.451138 9.327352 3.133718 2.581314 10.380542 10.490751 3.091088 2.525061 11.951248 11.865139 1.777570 0.000000 18.030105 6.677824 7.815909 5.277507 9.185421 4.247069 10.370400 2.808462 11.718209 2.177991 12.931189 1.109340 14.245012 2.182012 14.739904 15.119280 15.995140 16.351641 16.759525 7.042920 6.781553 7.708967 7.976576 5.478897 5.143066 9.468750 9.240018 4.432483 4.786075 10.276078 10.512263 3.140090 2.573470 11.749761 11.964142 2.532980 3.093424 12.824322 13.044501 0.000000 18.145330 6.700676 7.836214 5.286124 9.224531 4.256650 10.406140 2.810066 11.773656 2.178639 12.983320 1.109403 14.315425 2.181872 14.962383 15.055376 16.221027 16.310726 16.857232 6.844543 7.037781 7.921060 7.788197 5.185212 5.442157 9.348465 9.454887 4.786350 4.457276 10.453243 10.388128 2.587617 3.124209 11.945537 11.896333 3.093695 2.534113 12.988633 12.967020 1.774549 0.000000 19.115168 7.872476 9.252205 6.728736 10.441612 5.322482 11.804266 4.284898 13.015115 2.843895 14.370628 2.198042 15.575531 1.106534 16.152891 16.261761 17.310681 17.416041 17.911313 7.806001 7.987571 9.485748 9.359902 6.858712 7.065563 10.405602 10.516072 5.500702 5.209751 11.975670 11.902521 4.475537 4.811467 13.068548 13.009188 3.165139 2.617331 14.480609 14.446904 3.108312 2.548061 0.000000 19.005719 7.853441 9.235418 6.722409 10.407402 5.315276 11.773101 4.284252 12.965212 2.843813 14.323789 2.198141 15.510987 1.106552 15.946296 16.321865 17.098437 17.455168 17.819384 7.982124 7.761885 9.308753 9.518679 7.085166 6.836866 10.515018 10.322656 5.194300 5.495926 11.820887 12.012196 4.818486 4.471692 12.889276 13.072166 2.616512 3.165464 14.333013 14.517443 2.548200 3.108305 1.785588 0.000000 20.055971 8.673335 9.945509 7.363471 11.249115 6.100583 12.526512 4.782091 13.823273 3.540754 15.107204 2.205097 16.379949 1.105710 16.913881 17.163338 18.125664 18.363778 18.817089 8.806507 8.775655 9.993442 10.053613 7.483666 7.450035 11.367415 11.310420 6.262232 6.273166 12.550867 12.629989 4.945334 4.933538 13.863838 13.943074 3.819547 3.820212 15.095798 15.190703 2.530727 2.530303 1.787349 1.787435 0.000000 4.569625 8.013676 6.865607 9.302234 5.590824 10.501001 4.562914 11.792417 3.380626 13.018123 2.761234 14.311818 2.179210 15.547112 1.097184 3.426546 2.165364 3.914141 3.426834 8.344414 7.803512 6.757446 7.338862 9.667824 9.202240 6.023918 5.305667 10.330860 10.772549 4.426117 5.236900 12.091987 11.698238 2.899143 4.022223 12.877515 13.248476 2.560388 3.772540 14.224146 14.561922 15.780690 15.468142 16.455717 0.000000 4.644855 8.338360 7.141391 9.644259 5.865735 10.872111 4.748446 12.186450 3.582174 13.430558 2.768629 14.745241 2.176640 15.992853 3.427784 1.096916 3.918804 2.170205 3.432721 8.210675 8.601212 7.544423 7.056387 9.602214 9.935683 5.663547 6.265389 11.058134 10.785651 5.344869 4.591078 12.167994 12.408270 4.228026 3.215541 13.575167 13.368685 3.713575 2.475293 14.920571 14.734452 15.980853 16.154227 16.912706 4.338775 0.000000 2.598267 10.152526 9.121101 11.538119 7.717144 12.635605 6.805357 14.006116 5.399617 15.145063 4.749698 16.505853 3.468866 17.665578 2.191056 3.915932 1.094157 3.435615 2.166379 10.339360 9.871291 9.134596 9.596418 11.932701 11.525652 7.927471 7.368406 12.397252 12.805466 6.850784 7.413389 14.344318 13.978611 4.907027 5.657280 14.941895 15.298408 4.847402 5.582799 16.471620 16.796819 17.838628 17.531409 18.619114 2.515604 5.012745 0.000000 2.745374 10.398889 9.318051 11.803052 7.907163 12.933644 6.919156 14.326856 5.517655 15.488886 4.743488 16.870443 3.460127 18.046924 3.915358 2.182485 3.449031 1.098376 2.186115 10.219968 10.502598 9.718959 9.368679 11.866184 12.106835 7.645857 8.077076 12.998436 12.804527 7.465723 6.958792 14.395121 14.565456 5.784131 5.104849 15.535845 15.390558 5.533882 4.789817 17.064056 16.933373 18.003807 18.128103 19.011708 5.012498 2.498967 4.342231 0.000000 0.989228 11.892290 10.881082 13.351959 9.394922 14.420589 8.478492 15.858232 6.964142 16.965833 6.230199 18.385770 4.726118 19.513782 4.419087 3.940607 3.244555 2.539360 1.986599 11.783140 11.805389 11.183636 11.113724 13.564684 13.579699 9.226675 9.317598 14.330539 14.348275 8.884646 8.749089 16.053532 16.034920 6.884144 6.699450 16.882322 16.915128 6.802023 6.584788 18.527891 18.559171 19.511844 19.482486 20.505521 5.373467 4.658907 3.569345 2.381467 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8208594 0.0518783 0.0515225</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= 225 226 226 226 227 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= 15225 NPrTT= 75180 LenC2= 10471 LenP2D= 32367.</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= 250 RedAO= T EigKep= 7.53D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 226 226 226 226 226 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">-777.544843617967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.720826529157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175982911190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.045726433819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324899904661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.044078678704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001647755115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056276752103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012198073399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056789091311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000512339208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056804584450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015493139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056808128424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003543974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853278542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045150118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853277697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853398171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853442174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853445691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853445753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.056853445813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-778.056853446</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.748740410244e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.299939389923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.500701623855e+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=500327148.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209648 IEndB=      209648 NGot=  4160749568 MDV=  3668328921</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3668328921 LenY=  3668265980</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=  31375 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">-2.19374575e-01 3.90120697e-01 -5.11794168e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025429196 -0.020942372 0.009266894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004745866 -0.000400791 0.000494964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003012416 0.004861964 0.003272434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459315 -0.002644448 -0.002407989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636935 -0.005325616 -0.003291240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149877 0.003938363 0.002151943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004138986 0.000796408 -0.000583730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908203 -0.003093944 -0.001252044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388929 0.001046562 0.000731355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003511920 0.005259454 0.001649991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002618286 0.002185375 0.001816380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552727 -0.003482484 -0.001963846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021315391 0.013240923 0.003689517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006121756 0.001183800 0.001234853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004363714 -0.005213327 0.002348019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003340642 0.000958391 -0.006494473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003321498 -0.010685853 0.013138298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003649454 0.007338018 -0.009679792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014286555 0.007917891 0.000942267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300147 -0.001548931 -0.008410733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594367 -0.008537652 0.001814078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001009322 0.001747437 0.008671012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001056181 0.008593466 -0.001990248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001344954 0.008104531 -0.002010397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169154 0.001518072 0.008159072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203806 -0.001689935 -0.008558065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778990 -0.008581481 0.001838569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038227 -0.007968484 0.002257723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126164 -0.001747074 -0.008173892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420740 0.001789041 0.008464059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258793 0.008568658 -0.001868374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219409 0.007967771 -0.002537568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244316 0.002068313 0.008147464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345217 -0.006809248 0.002341662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469895 -0.001295426 -0.007278623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520944 -0.007811006 0.002715490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569255 -0.002139000 -0.008031715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225899 -0.000192244 0.006773707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002065947 0.005901349 -0.003998750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910578 0.002565449 0.007805290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126100 0.007934769 -0.002201670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000709490 -0.001835245 -0.007046297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031914 -0.006985603 0.002368267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008158669 0.000768755 0.001120262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518269 -0.000211769 0.005101553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296942 0.004599682 -0.003180939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004884668 -0.003948219 0.001946003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005630421 0.000906810 -0.006914962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009985770 0.001328901 -0.012385780</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025429196</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005908997</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">-778.067813917242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837961879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024044637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837972174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837977512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837980313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837980482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067837980486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-778.067837980</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.737339439892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.272241206747e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.487581600922e+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=500327148.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209648 IEndB=      209648 NGot=  4160749568 MDV=  3668328921</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3668328921 LenY=  3668265980</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=  31375 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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.788383 -9.963054 -9.906301 -9.904965 -9.903711 -9.901518 -9.899497 -9.892959 -9.887253 -9.885409 -9.884342 -9.883864 -9.883052 -9.882379 -9.882080 -9.881844 -9.881686 -9.881543 -9.876303 -0.964981 -0.773831 -0.729653 -0.720958 -0.706884 -0.688606 -0.674920 -0.666479 -0.640777 -0.611706 -0.580294 -0.559181 -0.546461 -0.525673 -0.513584 -0.510546 -0.505013 -0.502936 -0.488629 -0.431690 -0.425341 -0.418714 -0.412527 -0.399469 -0.388325 -0.378501 -0.378034 -0.372844 -0.368907 -0.365082 -0.355765 -0.350605 -0.346735 -0.336807 -0.332986 -0.323862 -0.319134 -0.309324 -0.304996 -0.300164 -0.292781 -0.286967 -0.285661 -0.281888 -0.277008 -0.276147 -0.272599 -0.271673 -0.271294 -0.268479 -0.267552 -0.247439 -0.223934 -0.187845 -0.036091 -0.020481 0.035007 0.086207 0.087064 0.087651 0.089226 0.093256 0.097855 0.102043 0.109521 0.116656 0.121837 0.135006 0.136835 0.143671 0.146771 0.147945 0.151017 0.151579 0.156674 0.159345 0.161931 0.163290 0.169091 0.174517 0.181098 0.181611 0.185806 0.187611 0.188700 0.191894 0.193917 0.197620 0.201509 0.203056 0.209021 0.213671 0.216789 0.226544 0.232435 0.235766 0.238998 0.241340 0.246366 0.249903 0.259538 0.265828 0.281920 0.284368 0.287814 0.292563 0.301587 0.307029 0.308909 0.310822 0.311639 0.312404 0.320346 0.326621 0.330272 0.332614 0.334666 0.344740 0.349046 0.355477 0.361626 0.369702 0.374075 0.379441 0.383270 0.385448 0.390396 0.397161 0.407441 0.415642 0.417654 0.420270 0.429855 0.438014 0.442318 0.460314 0.463265 0.469303 0.475727 0.485036 0.489775 0.505059 0.508428 0.517886 0.519253 0.521256 0.526774 0.541048 0.556246 0.560254 0.569541 0.594879 0.618341 0.631335 0.634305 0.657834 0.689077 0.703981 0.721459 0.726178 0.757785 0.769491 0.824786 0.838136 0.852429 0.864379 0.879779 0.899218 0.918573 0.928239 0.946101 0.957644 0.961705 0.970634 0.975247 0.983384 0.996219 1.005132 1.008881 1.017931 1.028254 1.032033 1.042744 1.052041 1.065394 1.083481 1.087055 1.095666 1.113222 1.123122 1.138258 1.144863 1.150710 1.167285 1.169849 1.175467 1.178507 1.184060 1.186786 1.189089 1.206360 1.236374 1.246393 1.310075 1.332391 1.367192 1.374553 1.423428 1.460834 1.507738 1.572563 1.719569 22.319521 22.487900 22.521784 22.545435 22.573342 22.577980 22.597423 22.618943 22.636080 22.651846 22.667108 22.680484 22.686208 22.693588 22.696949 22.697928 22.701472 22.783009 41.522091</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.117054 15.957502 15.954889 15.955489 15.955194 15.955041 15.954737 15.957006 15.958053 15.958085 15.958936 15.958127 15.958125 15.958210 15.958160 15.958260 15.958198 15.957920 15.957732 2.581648 1.519175 1.322407 1.345017 1.384966 1.435288 1.599901 1.475310 1.490846 1.493398 1.504938 1.481411 1.505866 1.557544 1.303730 1.184268 1.232283 1.262856 1.448723 1.115402 0.925074 1.087693 1.086280 0.977910 1.227844 1.039711 1.033752 1.166798 1.169289 1.061065 1.063318 1.257126 1.253969 1.271128 1.198750 1.370293 1.386872 1.292645 1.345625 1.236244 1.512325 1.269195 1.249602 1.392092 1.100365 1.194313 1.249607 1.284553 1.182837 1.029417 1.004528 1.576224 1.132883 1.645945 1.365328 1.639585 1.465444 1.047490 1.151778 0.950739 1.082178 0.957945 1.217634 1.333134 1.119587 1.061653 1.101448 1.179026 1.178442 1.233848 1.165166 1.394647 1.056629 0.993847 1.283937 1.269130 1.140614 1.342025 1.273079 1.299660 1.175711 0.849634 1.215469 1.211604 1.240908 1.434503 1.067142 1.076952 1.101364 1.131920 1.402430 1.165083 1.322733 1.377692 1.280849 1.438429 1.390895 1.391585 1.267745 1.661441 1.391034 1.359263 1.258988 1.415767 1.373694 1.815597 1.124854 1.290621 1.118211 1.167535 1.146094 1.178990 1.440335 1.876665 1.340811 1.586586 1.320936 1.625709 1.614347 1.850969 1.479432 1.827878 1.797506 1.619901 1.437955 1.629735 1.677873 2.268948 1.829410 1.626965 1.761600 1.957161 2.102438 2.172842 2.335886 1.856864 1.835552 2.198699 1.818002 2.393053 1.980772 2.602272 2.134153 2.765309 1.585610 1.792309 2.569307 2.403507 1.223683 1.214490 2.185434 2.377872 2.419012 1.861280 2.907321 2.103356 1.790874 2.538180 2.438311 2.198610 2.328773 2.314250 1.909485 3.087624 2.940885 3.049571 2.833562 3.053093 2.798685 3.091376 3.035952 3.052667 3.077813 2.396735 3.077721 3.121160 3.093146 3.042896 2.484950 3.062650 3.033119 2.991947 2.822359 2.869651 2.555299 2.906138 2.600976 2.608734 2.600088 2.695168 2.538180 2.565840 2.601182 2.708210 2.515446 2.553783 2.563524 2.560763 2.548682 2.572774 2.589018 2.820152 2.628670 2.682154 2.755601 2.829404 2.730960 2.764376 2.867760 2.830474 2.841639 5.071051 57.407102 57.416861 57.413522 57.414594 57.415867 57.408543 57.413383 57.408633 57.403160 57.397557 57.389812 57.384665 57.374935 57.377321 57.371062 57.376879 57.394375 57.382744 105.845664</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.737339439892D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2555.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:06:30.000+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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.413669 -0.395774 -0.391620 -0.393599 -0.394878 -0.395025 -0.376892 -0.386418 -0.392805 -0.359728 -0.577985 -0.371342 0.533961 -0.701623 -0.406396 -0.411370 -0.364939 -0.433749 0.304870 0.201504 0.195149 0.192383 0.197987 0.200053 0.197740 0.198702 0.193894 0.197245 0.199384 0.196095 0.198183 0.196105 0.194825 0.213941 0.211768 0.192912 0.191564 0.207127 0.208966 0.200687 0.200690 0.211778 0.211850 0.217317 0.243575 0.240225 0.248858 0.216478 0.351996</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="68">-9.90152 -9.89950 -9.89296 -9.88725 -9.88541 -9.88434 -9.88386 -9.88305 -9.88238 -9.88208 -9.88184 -9.88169 -9.88154 -9.87630 -0.96498 -0.77383 -0.72965 -0.72096 -0.70688 -0.68861 -0.67492 -0.66648 -0.64078 -0.61171 -0.58029 -0.55918 -0.54646 -0.52567 -0.51358 -0.51055 -0.50501 -0.50294 -0.48863 -0.43169 -0.42534 -0.41871 -0.41253 -0.39947 -0.38833 -0.37850 -0.37803 -0.37284 -0.36891 -0.36508 -0.35577 -0.35061 -0.34674 -0.33681 -0.33299 -0.32386 -0.31913 -0.30932 -0.30500 -0.30016 -0.29278 -0.28697 -0.28566 -0.28189 -0.27701 -0.27615 -0.27260 -0.27167 -0.27129 -0.26848 -0.26755 -0.24744 -0.22393 -0.18785</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.03609 -0.02048 0.03501 0.08621 0.08706 0.08765 0.08923 0.09326 0.09785 0.10204 0.10952 0.11666 0.12184 0.13501 0.13683 0.14367 0.14677 0.14794 0.15102 0.15158 0.15667 0.15934 0.16193 0.16329 0.16909 0.17452 0.18110 0.18161 0.18581 0.18761 0.18870 0.19189 0.19392 0.19762 0.20151 0.20306 0.20902 0.21367 0.21679 0.22654 0.23243 0.23577 0.23900 0.24134 0.24637 0.24990 0.25954 0.26583 0.28192 0.28437 0.28781 0.29256 0.30159 0.30703 0.30891 0.31082 0.31164 0.31240 0.32035 0.32662 0.33027 0.33261 0.33467 0.34474 0.34905 0.35548 0.36163 0.36970 0.37408 0.37944 0.38327 0.38545 0.39040 0.39716 0.40744 0.41564 0.41765 0.42027 0.42985 0.43801 0.44232 0.46031 0.46327 0.46930 0.47573 0.48504 0.48977 0.50506 0.50843 0.51789 0.51925 0.52126 0.52677 0.54105 0.55625 0.56025 0.56954 0.59488 0.61834 0.63133 0.63430 0.65783 0.68908 0.70398 0.72146 0.72618 0.75778 0.76949 0.82479 0.83814 0.85243 0.86438 0.87978 0.89922 0.91857 0.92824 0.94610 0.95764 0.96171 0.97063 0.97525 0.98338 0.99622 1.00513 1.00888 1.01793 1.02825 1.03203 1.04274 1.05204 1.06539 1.08348 1.08705 1.09567 1.11322 1.12312 1.13826 1.14486 1.15071 1.16728 1.16985 1.17547 1.17851 1.18406 1.18679 1.18909 1.20636 1.23637 1.24639 1.31008 1.33239 1.36719 1.37455 1.42343 1.46083 1.50774 1.57256 1.71957 22.31952 22.48790 22.52178 22.54544 22.57334 22.57798 22.59742 22.61894 22.63608 22.65185 22.66711 22.68048 22.68621 22.69359 22.69695 22.69793 22.70147 22.78301 41.52209</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="250">-18.78838 -9.96305 -9.90630 -9.90497 -9.90371 -9.90152 -9.89950 -9.89296 -9.88725 -9.88541 -9.88434 -9.88386 -9.88305 -9.88238 -9.88208 -9.88184 -9.88169 -9.88154 -9.87630 -0.96498 -0.77383 -0.72965 -0.72096 -0.70688 -0.68861 -0.67492 -0.66648 -0.64078 -0.61171 -0.58029 -0.55918 -0.54646 -0.52567 -0.51358 -0.51055 -0.50501 -0.50294 -0.48863 -0.43169 -0.42534 -0.41871 -0.41253 -0.39947 -0.38833 -0.37850 -0.37803 -0.37284 -0.36891 -0.36508 -0.35577 -0.35061 -0.34674 -0.33681 -0.33299 -0.32386 -0.31913 -0.30932 -0.30500 -0.30016 -0.29278 -0.28697 -0.28566 -0.28189 -0.27701 -0.27615 -0.27260 -0.27167 -0.27129 -0.26848 -0.26755 -0.24744 -0.22393 -0.18785 -0.03609 -0.02048 0.03501 0.08621 0.08706 0.08765 0.08923 0.09326 0.09785 0.10204 0.10952 0.11666 0.12184 0.13501 0.13683 0.14367 0.14677 0.14794 0.15102 0.15158 0.15667 0.15934 0.16193 0.16329 0.16909 0.17452 0.18110 0.18161 0.18581 0.18761 0.18870 0.19189 0.19392 0.19762 0.20151 0.20306 0.20902 0.21367 0.21679 0.22654 0.23243 0.23577 0.23900 0.24134 0.24637 0.24990 0.25954 0.26583 0.28192 0.28437 0.28781 0.29256 0.30159 0.30703 0.30891 0.31082 0.31164 0.31240 0.32035 0.32662 0.33027 0.33261 0.33467 0.34474 0.34905 0.35548 0.36163 0.36970 0.37408 0.37944 0.38327 0.38545 0.39040 0.39716 0.40744 0.41564 0.41765 0.42027 0.42985 0.43801 0.44232 0.46031 0.46327 0.46930 0.47573 0.48504 0.48977 0.50506 0.50843 0.51789 0.51925 0.52126 0.52677 0.54105 0.55625 0.56025 0.56954 0.59488 0.61834 0.63133 0.63430 0.65783 0.68908 0.70398 0.72146 0.72618 0.75778 0.76949 0.82479 0.83814 0.85243 0.86438 0.87978 0.89922 0.91857 0.92824 0.94610 0.95764 0.96171 0.97063 0.97525 0.98338 0.99622 1.00513 1.00888 1.01793 1.02825 1.03203 1.04274 1.05204 1.06539 1.08348 1.08705 1.09567 1.11322 1.12312 1.13826 1.14486 1.15071 1.16728 1.16985 1.17547 1.17851 1.18406 1.18679 1.18909 1.20636 1.23637 1.24639 1.31008 1.33239 1.36719 1.37455 1.42343 1.46083 1.50774 1.57256 1.71957 22.31952 22.48790 22.52178 22.54544 22.57334 22.57798 22.59742 22.61894 22.63608 22.65185 22.66711 22.68048 22.68621 22.69359 22.69695 22.69793 22.70147 22.78301 41.52209</array>
                        <matrix cols="250"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
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               <formula convention="iupac:inchi"
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066030</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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(C18H30O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="8.38842"
                        y3="-1.44679"
                        z3="-0.50854"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.97776"
                        y3="-0.09512"
                        z3="-0.19429"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.77704"
                        y3="0.77337"
                        z3="0.24395"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.34646"
                        y3="0.5110"
                        z3="0.18948"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4083"
                        y3="0.14029"
                        z3="-0.09429"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.54642"
                        y3="-0.35867"
                        z3="-0.24868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.79336"
                        y3="1.00649"
                        z3="0.34597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-6.9140"
                        y3="0.22705"
                        z3="0.16959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.15888"
                        y3="0.3497"
                        z3="0.04567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-8.11403"
                        y3="-0.64298"
                        z3="-0.26768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36345"
                        y3="1.22179"
                        z3="0.49771"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-9.48052"
                        y3="-0.06633"
                        z3="0.16804"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70643"
                        y3="0.55916"
                        z3="0.22836"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-10.67366"
                        y3="-0.94242"
                        z3="-0.27152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.24129"
                        y3="-0.39835"
                        z3="1.13191"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.44327"
                        y3="0.83966"
                        z3="-0.94896"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.46087"
                        y3="-1.05623"
                        z3="0.87678"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.66827"
                        y3="0.19093"
                        z3="-1.22436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.17424"
                        y3="-0.76004"
                        z3="-0.3071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.93849"
                        y3="-0.24828"
                        z3="-1.29319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.88477"
                        y3="-1.10305"
                        z3="0.26229"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.83556"
                        y3="0.95176"
                        z3="1.33833"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.85028"
                        y3="1.77131"
                        z3="-0.23713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44136"
                        y3="1.52113"
                        z3="-0.26164"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.38437"
                        y3="0.65817"
                        z3="1.2894"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.34768"
                        y3="-0.04331"
                        z3="-1.18739"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.33774"
                        y3="-0.85561"
                        z3="0.39128"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.43724"
                        y3="-1.3757"
                        z3="0.18352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.52362"
                        y3="-0.48681"
                        z3="-1.35128"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.71767"
                        y3="1.21095"
                        z3="1.43495"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.74006"
                        y3="1.99403"
                        z3="-0.15891"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.0243"
                        y3="1.2453"
                        z3="-0.25939"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.9356"
                        y3="0.35173"
                        z3="1.27275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.21652"
                        y3="-0.63556"
                        z3="0.55141"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.24703"
                        y3="0.14577"
                        z3="-1.04075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.99875"
                        y3="-1.66458"
                        z3="0.15198"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.10172"
                        y3="-0.75866"
                        z3="-1.3719"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.25441"
                        y3="1.43366"
                        z3="1.58039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.30974"
                        y3="2.19803"
                        z3="-0.02349"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.49117"
                        y3="0.04881"
                        z3="1.27133"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.5955"
                        y3="0.95435"
                        z3="-0.25121"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-10.70304"
                        y3="-1.04774"
                        z3="-1.37264"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.59865"
                        y3="-1.95882"
                        z3="0.15948"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.63774"
                        y3="-0.50841"
                        z3="0.05217"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.69518"
                        y3="-0.62895"
                        z3="2.05516"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.05793"
                        y3="1.5782"
                        z3="-1.66261"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.87469"
                        y3="-1.78983"
                        z3="1.57519"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.22374"
                        y3="0.4274"
                        z3="-2.14194"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.80842"
                        y3="-1.16909"
                        z3="-1.36004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7687.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=000066030-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000066030</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000159 0.000046 0.081114 0.024664</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.080262e-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">1232.8578195143</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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="8.388421"
                                 y3="-1.446794"
                                 z3="-0.508542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.97776"
                                 y3="-0.095121"
                                 z3="-0.194294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.777036"
                                 y3="0.773372"
                                 z3="0.243951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.346464"
                                 y3="0.510998"
                                 z3="0.189477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.680369 9.617037 10.173572 0.000000 11.304745 1.110419 2.179074 2.178757 2.793915 2.810612 4.240972 4.244101 5.253168 5.276139 6.670873 6.677388 7.771134 7.808805 8.202784 8.636983 9.365940 9.754232 10.080951 1.775681 0.000000 10.662732 2.179335 1.110366 2.796203 2.178985 4.243379 2.810524 5.261336 4.241342 6.673945 5.273449 7.800732 6.647099 9.181033 7.207440 7.630571 8.548441 8.914109 9.317415 3.095388 2.545763 0.000000 10.735960 2.180968 1.110266 2.828662 2.181735 4.265958 2.813148 5.309560 4.263131 6.712993 5.293855 7.858858 6.684047 9.231332 7.541351 7.387182 8.849350 8.719967 9.373076 2.525510 3.095406 1.775944 0.000000 13.170911 2.181496 2.813077 1.110348 4.266188 2.180583 5.294942 2.823918 6.710428 4.262843 7.847374 5.300728 9.211281 6.701537 9.968955 9.931902 11.260439 11.230321 11.837568 2.540375 3.095765 3.110352 2.603251 0.000000 13.069339 2.178841 2.811480 1.110375 4.241693 2.179458 5.274496 2.799801 6.667537 4.245920 7.808525 5.268122 9.153050 6.674840 9.684743 10.080952 10.987657 11.344515 11.754213 3.095481 2.530933 2.566123 3.160855 1.775862 0.000000 8.874128 2.811802 2.181457 4.265356 1.110069 5.292207 2.180654 6.710511 2.820947 7.843569 4.267615 9.232896 5.283127 10.405427 6.061500 5.862728 7.186323 7.019956 7.607098 2.601054 3.108288 3.095676 2.540398 4.479137 4.787630 0.000000 8.792324 2.809087 2.178734 4.240077 1.110210 5.271325 2.179191 6.668473 2.793793 7.807059 4.245667 9.179503 5.241353 10.357513 5.646512 6.171723 6.818871 7.265643 7.544973 3.157564 2.562277 2.531203 3.095710 4.786957 4.412869 1.775424 0.000000 13.843159 2.798513 4.244911 2.179323 5.259820 1.110429 6.672458 2.179398 7.790829 2.811693 9.181385 4.250027 10.326661 5.273971 10.765021 11.161354 11.922576 12.287384 12.636030 3.113761 2.568201 4.441028 4.790295 3.095402 2.543255 5.436752 5.130171 0.000000 13.970560 2.823725 4.262592 2.180653 5.304694 1.110253 6.709310 2.180777 7.853146 2.812263 9.236773 4.259366 10.404002 5.281702 11.047948 11.054134 12.203132 12.211365 12.743645 2.596757 3.153864 4.785939 4.453521 2.527921 3.095494 5.197483 5.483236 1.775719 0.000000 8.347529 4.244575 2.798836 5.261800 2.180063 6.673609 1.110592 7.798173 2.179202 9.183397 2.806898 10.355649 4.217934 11.717987 4.810905 5.305861 6.199681 6.597118 6.971862 4.789526 4.439286 2.568171 3.115157 5.439689 5.133956 3.095931 2.544367 6.792624 7.042660 0.000000 8.393983 4.264740 2.826321 5.309756 2.181577 6.712904 1.110396 7.862237 2.181450 9.239077 2.812412 10.431310 4.235676 11.785938 5.258394 4.906819 6.565396 6.287286 7.000394 4.454916 4.786307 3.156251 2.601074 5.203975 5.490166 2.528183 3.095938 7.044958 6.841782 1.775981 0.000000 15.648048 4.263267 5.292434 2.812736 6.709682 2.181046 7.844703 1.110413 9.231786 2.180170 10.415328 2.817102 11.760903 4.254882 12.453188 12.493208 13.727263 13.766962 14.339532 4.471392 4.787750 5.437083 5.200740 2.597624 3.116525 6.862863 7.038988 3.095885 2.538595 7.925277 7.801027 0.000000 15.531682 4.244568 5.277020 2.811129 6.672266 2.179277 7.811815 1.110400 9.176879 2.179693 10.364745 2.805674 11.690622 4.246490 12.200774 12.586114 13.476068 13.832080 14.241467 4.787579 4.421149 5.135625 5.491394 3.153259 2.569619 7.043361 6.765089 2.532881 3.095542 7.703049 7.978879 1.775891 0.000000 6.314578 5.275295 4.245956 6.672212 2.812214 7.808974 2.182642 9.179125 1.108974 10.362976 2.183590 11.717159 2.780535 12.920066 3.089082 3.852174 4.277534 4.863581 5.033037 5.488781 5.130826 4.422470 4.791004 7.045554 6.766843 3.154260 2.568718 7.698269 7.971959 2.537088 3.098266 9.465087 9.233438 0.000000 6.366798 5.298396 4.270539 6.717224 2.818973 7.849823 2.185635 9.240998 1.108911 10.419760 2.184283 11.791593 2.798247 12.989230 3.739257 3.271973 4.783111 4.425272 5.063207 5.206598 5.439937 4.793462 4.480646 6.872649 7.047531 2.605728 3.120016 7.928546 7.802538 3.098820 2.542580 9.368947 9.471822 1.773803 0.000000 16.401922 5.271948 6.682947 4.251321 7.805970 2.807108 9.190947 2.180652 10.355961 1.110437 11.728178 2.179516 12.898549 2.802853 13.336496 13.717545 14.490549 14.847846 15.206857 5.449829 5.145895 6.799816 7.054108 4.793201 4.444396 7.934811 7.707323 2.577935 3.126213 9.267717 9.478866 3.096149 2.540066 10.274738 10.472633 0.000000 16.527057 5.299245 6.705201 4.260502 7.850424 2.819783 9.229807 2.181394 10.417186 1.110335 11.784213 2.179865 12.974833 2.803473 13.580672 13.645516 14.738186 14.801215 15.313024 5.188991 5.477746 7.038151 6.838784 4.452898 4.786298 7.789149 7.962263 3.146341 2.592478 9.462522 9.339473 2.532657 3.096287 10.496686 10.393477 1.775804 0.000000 6.246495 6.657823 5.247618 7.781981 4.229985 9.165834 2.786220 10.336479 2.174976 11.703381 1.108587 12.900508 2.168204 14.250133 2.739534 3.397284 4.120192 4.589703 4.872369 7.031243 6.772135 5.118462 5.429112 7.913639 7.683553 4.776727 4.422472 9.240594 9.451806 2.550651 3.108238 10.443763 10.251898 2.533311 3.089315 11.758955 11.936664 0.000000 6.270011 6.694797 5.289274 7.842756 4.250067 9.220567 2.808626 10.413778 2.178436 11.774265 1.107958 12.990558 2.167965 14.333846 3.436128 2.693249 4.618476 4.092705 4.874933 6.829119 7.025005 5.466430 5.182035 7.784245 7.955758 4.444655 4.775018 9.451138 9.327352 3.133718 2.581314 10.380543 10.490751 3.091089 2.525062 11.951249 11.865139 1.777570 0.000000 18.030105 6.677825 7.815909 5.277506 9.185421 4.247070 10.370399 2.808461 11.718209 2.177991 12.931188 1.109340 14.245012 2.182013 14.739904 15.119280 15.995139 16.351641 16.759525 7.042919 6.781553 7.708967 7.976576 5.478897 5.143065 9.468750 9.240018 4.432482 4.786075 10.276077 10.512263 3.140089 2.573470 11.749760 11.964142 2.532981 3.093424 12.824322 13.044501 0.000000 18.145330 6.700677 7.836215 5.286125 9.224532 4.256651 10.406141 2.810066 11.773657 2.178639 12.983321 1.109404 14.315426 2.181872 14.962383 15.055377 16.221027 16.310727 16.857233 6.844544 7.037782 7.921061 7.788198 5.185213 5.442157 9.348465 9.454888 4.786350 4.457276 10.453244 10.388129 2.587618 3.124210 11.945538 11.896334 3.093695 2.534113 12.988634 12.967021 1.774549 0.000000 19.115168 7.872476 9.252206 6.728736 10.441613 5.322482 11.804266 4.284898 13.015115 2.843895 14.370628 2.198042 15.575531 1.106534 16.152891 16.261761 17.310681 17.416041 17.911313 7.806001 7.987571 9.485748 9.359902 6.858713 7.065562 10.405602 10.516072 5.500702 5.209751 11.975670 11.902522 4.475538 4.811467 13.068547 13.009188 3.165138 2.617331 14.480609 14.446904 3.108313 2.548061 0.000000 19.005719 7.853441 9.235417 6.722408 10.407402 5.315276 11.773101 4.284251 12.965212 2.843812 14.323788 2.198140 15.510986 1.106552 15.946296 16.321865 17.098436 17.455168 17.819384 7.982123 7.761885 9.308753 9.518678 7.085166 6.836864 10.515018 10.322656 5.194299 5.495926 11.820886 12.012196 4.818486 4.471692 12.889275 13.072166 2.616511 3.165464 14.333012 14.517442 2.548200 3.108304 1.785587 0.000000 20.055971 8.673336 9.945509 7.363471 11.249115 6.100583 12.526512 4.782090 13.823273 3.540753 15.107203 2.205096 16.379948 1.105710 16.913881 17.163338 18.125664 18.363778 18.817089 8.806506 8.775655 9.993442 10.053613 7.483666 7.450034 11.367415 11.310420 6.262232 6.273166 12.550866 12.629989 4.945334 4.933538 13.863837 13.943074 3.819546 3.820212 15.095798 15.190703 2.530728 2.530303 1.787348 1.787435 0.000000 4.569625 8.013675 6.865606 9.302234 5.590823 10.501001 4.562914 11.792417 3.380625 13.018123 2.761234 14.311818 2.179210 15.547113 1.097184 3.426546 2.165364 3.914141 3.426834 8.344414 7.803512 6.757446 7.338862 9.667824 9.202240 6.023917 5.305667 10.330860 10.772548 4.426117 5.236900 12.091987 11.698238 2.899143 4.022222 12.877516 13.248476 2.560387 3.772540 14.224146 14.561922 15.780690 15.468142 16.455717 0.000000 4.644856 8.338360 7.141391 9.644259 5.865735 10.872111 4.748446 12.186450 3.582174 13.430558 2.768629 14.745242 2.176640 15.992854 3.427784 1.096917 3.918804 2.170205 3.432722 8.210675 8.601212 7.544423 7.056387 9.602214 9.935683 5.663547 6.265389 11.058135 10.785651 5.344869 4.591078 12.167995 12.408270 4.228026 3.215541 13.575167 13.368685 3.713575 2.475293 14.920571 14.734453 15.980853 16.154227 16.912706 4.338775 0.000000 2.598267 10.152525 9.121101 11.538119 7.717144 12.635604 6.805356 14.006116 5.399617 15.145063 4.749698 16.505853 3.468866 17.665578 2.191056 3.915933 1.094157 3.435615 2.166379 10.339361 9.871291 9.134596 9.596418 11.932701 11.525652 7.927471 7.368406 12.397253 12.805465 6.850784 7.413389 14.344319 13.978612 4.907028 5.657280 14.941896 15.298408 4.847401 5.582799 16.471620 16.796819 17.838628 17.531409 18.619114 2.515604 5.012746 0.000000 2.745375 10.398888 9.318051 11.803052 7.907163 12.933644 6.919155 14.326856 5.517654 15.488886 4.743488 16.870444 3.460127 18.046925 3.915358 2.182484 3.449031 1.098375 2.186116 10.219968 10.502597 9.718958 9.368679 11.866184 12.106835 7.645857 8.077075 12.998436 12.804527 7.465723 6.958792 14.395121 14.565456 5.784131 5.104849 15.535845 15.390558 5.533882 4.789817 17.064055 16.933374 18.003807 18.128102 19.011707 5.012498 2.498967 4.342232 0.000000 0.989228 11.892289 10.881082 13.351959 9.394921 14.420589 8.478492 15.858233 6.964142 16.965833 6.230198 18.385770 4.726118 19.513782 4.419086 3.940607 3.244555 2.539360 1.986599 11.783140 11.805389 11.183635 11.113724 13.564684 13.579699 9.226675 9.317597 14.330540 14.348275 8.884646 8.749089 16.053532 16.034920 6.884144 6.699450 16.882322 16.915128 6.802023 6.584788 18.527891 18.559172 19.511843 19.482486 20.505521 5.373466 4.658907 3.569345 2.381467 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30O</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="8.723458"
                                 y3="-1.515939"
                                 z3="-0.248991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.640324"
                                 y3="-0.110612"
                                 z3="-0.175724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.439202"
                                 y3="0.807148"
                                 z3="0.145369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.009061"
                                 y3="0.54508"
                                 z3="0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.070699"
                                 y3="0.130964"
                                 z3="-0.096767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.209416"
                                 y3="-0.373834"
                                 z3="-0.205646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.131344"
                                 y3="1.04673"
                                 z3="0.226634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-6.577236"
                                 y3="0.26636"
                                 z3="0.122245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.496388"
                                 y3="0.352253"
                                 z3="0.025314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.777672"
                                 y3="-0.652782"
                                 z3="-0.197661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.701306"
                                 y3="1.275457"
                                 z3="0.359599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-9.144502"
                                 y3="-0.019195"
                                 z3="0.148754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.043678"
                                 y3="0.579472"
                                 z3="0.189616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-10.338052"
                                 y3="-0.944671"
                                 z3="-0.172562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.572009"
                                 y3="-0.246682"
                                 z3="1.218023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.786392"
                                 y3="0.694943"
                                 z3="-1.011518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.790928"
                                 y3="-0.935766"
                                 z3="1.060914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.010841"
                                 y3="0.012142"
                                 z3="-1.189933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.510252"
                                 y3="-0.805602"
                                 z3="-0.148976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.596666"
                                 y3="-0.412576"
                                 z3="-1.243191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.552034"
                                 y3="-1.046878"
                                 z3="0.414733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.502031"
                                 y3="1.133526"
                                 z3="1.204823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.507668"
                                 y3="1.730134"
                                 z3="-0.4679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.099283"
                                 y3="1.484279"
                                 z3="-0.470154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.051374"
                                 y3="0.841255"
                                 z3="1.18451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.005806"
                                 y3="-0.200404"
                                 z3="-1.154235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.004929"
                                 y3="-0.789384"
                                 z3="0.520648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.104859"
                                 y3="-1.32248"
                                 z3="0.361973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.182143"
                                 y3="-0.651488"
                                 z3="-1.280274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.051439"
                                 y3="1.398235"
                                 z3="1.277098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.082893"
                                 y3="1.956123"
                                 z3="-0.40869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.682935"
                                 y3="1.216661"
                                 z3="-0.442355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.603316"
                                 y3="0.540666"
                                 z3="1.197914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.549188"
                                 y3="-0.55477"
                                 z3="0.661196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.588745"
                                 y3="0.001591"
                                 z3="-1.022632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.666966"
                                 y3="-1.607691"
                                 z3="0.358183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.760851"
                                 y3="-0.918302"
                                 z3="-1.27565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.588111"
                                 y3="1.633506"
                                 z3="1.402648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.65249"
                                 y3="2.171419"
                                 z3="-0.290356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.159668"
                                 y3="0.245654"
                                 z3="1.225908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.254913"
                                 y3="0.934855"
                                 z3="-0.40656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-10.362906"
                                 y3="-1.199416"
                                 z3="-1.249086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.267656"
                                 y3="-1.892798"
                                 z3="0.393616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-11.302371"
                                 y3="-0.468514"
                                 z3="0.084256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.021258"
                                 y3="-0.34784"
                                 z3="2.161555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.406155"
                                 y3="1.329826"
                                 z3="-1.82119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.199722"
                                 y3="-1.5679"
                                 z3="1.854938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.570945"
                                 y3="0.11986"
                                 z3="-2.128607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.147919"
                                 y3="-1.358065"
                                 z3="-1.128469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8208596 0.0518783 0.0515225</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= 15225 NPrTT= 75180 LenC2= 10471 LenP2D= 32367.</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= 250 RedAO= T EigKep= 7.53D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 224 224 225 225 225 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">-777.590372807539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.748913734710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158540927171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.055025477277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306111742566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.055050023365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024546088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067400648983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012350625618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067883639110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482990127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067905133881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021494771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067909042055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003908174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751628781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000157413274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751737793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751800784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751926475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751929503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751929705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751929746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-778.067751929764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-778.067751930</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.737343571306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.272241863523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.487581934948e+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=500327572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      210072 IEndB=      210072 NGot=  4160749568 MDV=  3668328497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3668328497 LenY=  3668265556</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=  31375 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= 4160748824 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=500131862.</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= 31375 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= 1.29D-14 1.00D-09 XBig12= 2.78D+02 9.82D+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= 1.29D-14 1.00D-09 XBig12= 9.27D+01 2.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.39D-01 4.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.22D-05 7.52D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 6.67D-09 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.52D-13 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.51D-16 1.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 651 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 200.66 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">273.496 -21.544 158.615 -11.237 -8.459 169.877</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">352.764 -56.464 279.462 -24.895 -31.966 327.715</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">PT2179.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:11:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.78839 -9.96304 -9.90629 -9.90496 -9.90370 -9.90150 -9.89949 -9.89295 -9.88725 -9.88541 -9.88434 -9.88386 -9.88305 -9.88237 -9.88208 -9.88184 -9.88168 -9.88154 -9.87630 -0.96498 -0.77381 -0.72965 -0.72095 -0.70688 -0.68860 -0.67492 -0.66648 -0.64078 -0.61170 -0.58029 -0.55918 -0.54646 -0.52567 -0.51358 -0.51054 -0.50501 -0.50293 -0.48861 -0.43169 -0.42534 -0.41871 -0.41252 -0.39947 -0.38832 -0.37850 -0.37803 -0.37285 -0.36890 -0.36508 -0.35576 -0.35060 -0.34673 -0.33681 -0.33299 -0.32386 -0.31913 -0.30932 -0.30499 -0.30016 -0.29278 -0.28697 -0.28566 -0.28189 -0.27701 -0.27615 -0.27260 -0.27167 -0.27129 -0.26848 -0.26755 -0.24744 -0.22393 -0.18784</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.03609 -0.02048 0.03500 0.08622 0.08708 0.08765 0.08924 0.09326 0.09786 0.10205 0.10953 0.11666 0.12184 0.13501 0.13684 0.14368 0.14677 0.14795 0.15102 0.15158 0.15668 0.15935 0.16194 0.16329 0.16909 0.17452 0.18110 0.18161 0.18581 0.18761 0.18871 0.19190 0.19392 0.19762 0.20151 0.20306 0.20903 0.21368 0.21680 0.22655 0.23244 0.23577 0.23900 0.24134 0.24637 0.24991 0.25954 0.26584 0.28192 0.28439 0.28787 0.29257 0.30159 0.30704 0.30892 0.31084 0.31165 0.31242 0.32036 0.32663 0.33027 0.33261 0.33467 0.34474 0.34903 0.35549 0.36163 0.36971 0.37411 0.37948 0.38327 0.38546 0.39040 0.39714 0.40747 0.41570 0.41767 0.42035 0.42986 0.43803 0.44233 0.46031 0.46327 0.46932 0.47573 0.48504 0.48978 0.50506 0.50844 0.51789 0.51926 0.52128 0.52679 0.54107 0.55624 0.56025 0.56955 0.59488 0.61835 0.63134 0.63431 0.65777 0.68905 0.70399 0.72146 0.72620 0.75779 0.76950 0.82479 0.83814 0.85244 0.86439 0.87979 0.89923 0.91857 0.92824 0.94610 0.95765 0.96171 0.97064 0.97525 0.98338 0.99622 1.00514 1.00888 1.01793 1.02826 1.03203 1.04273 1.05205 1.06539 1.08345 1.08705 1.09567 1.11322 1.12312 1.13826 1.14487 1.15071 1.16732 1.16986 1.17547 1.17851 1.18406 1.18679 1.18909 1.20636 1.23637 1.24639 1.31008 1.33239 1.36719 1.37455 1.42343 1.46083 1.50773 1.57256 1.71958 22.31953 22.48791 22.52179 22.54544 22.57335 22.57799 22.59743 22.61895 22.63609 22.65185 22.66711 22.68049 22.68621 22.69359 22.69695 22.69793 22.70149 22.78302 41.52209</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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.437664 -0.385137 -0.385587 -0.384972 -0.387973 -0.381710 -0.366659 -0.372747 -0.387366 -0.353207 -0.572127 -0.356675 0.517622 -0.696737 -0.384636 -0.403359 -0.351843 -0.387287 0.276694 0.194702 0.192590 0.192476 0.194587 0.193696 0.191981 0.196175 0.194157 0.191058 0.192635 0.191010 0.193735 0.189684 0.188686 0.209141 0.209415 0.187212 0.187889 0.204564 0.205384 0.194643 0.194661 0.209623 0.209655 0.214821 0.232888 0.231550 0.246975 0.214889 0.350888</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.086776 0.002155 0.001476 0.000705 0.002359 0.001984 0.018086 0.005623 0.031190 0.021894 -0.162179 0.032628 0.517622 -0.062638 -0.151748 -0.171809 -0.104868 -0.172398 0.276694</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.25098622e-01 3.24863080e-01 -5.48088523e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73496280e+02 -2.15436866e+01 1.58614522e+02 -1.12374807e+01 -8.45861954e+00 1.69877043e+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">-28.7489 -9.4603 -4.5106 -0.0018 -0.0006 0.0010 2.2778 10.2479 16.2365</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">-25.8488 9.8044 15.6936 25.0353 41.6578 48.0912 58.8735 81.0947 88.9391 96.5663 117.8318 128.2130 131.4543 145.8159 150.7245 152.7437 206.7757 230.7942 259.9748 294.8469 302.3083 349.4956 353.7004 393.5300 403.1249 410.5005 421.7832 477.8293 481.7583 505.5603 547.5474 636.4196 717.5873 718.1499 719.9912 724.8267 735.1348 753.6315 756.0301 786.7228 806.2304 823.9245 828.8705 838.4380 878.5964 886.8832 928.6658 931.5184 959.8445 979.1099 981.0893 982.4874 1004.0016 1016.3897 1021.1791 1023.6021 1047.9061 1067.6732 1068.0939 1073.4243 1079.6898 1080.6733 1083.9376 1116.8865 1122.1777 1142.2081 1178.7428 1180.5762 1197.8299 1200.3420 1214.0594 1224.6401 1227.9602 1245.0542 1249.1729 1254.2016 1269.0694 1275.6856 1279.2493 1280.1379 1285.3266 1287.5956 1293.1295 1294.4666 1303.8128 1319.5397 1324.7136 1338.9528 1348.4209 1351.1872 1354.3025 1354.5242 1387.6374 1390.3876 1425.1625 1458.1956 1458.3002 1461.5717 1461.7192 1464.5107 1466.3010 1470.4985 1475.3622 1476.4485 1480.2049 1484.4459 1487.8116 1489.2075 1504.6506 1598.2300 1626.7550 2947.4914 2947.6701 2948.9608 2950.1809 2950.5845 2953.7682 2958.3436 2962.8225 2966.8027 2967.3289 2971.1165 2976.5346 2980.4859 2983.1345 2986.8641 2992.4721 3000.2112 3008.8809 3015.8930 3024.2456 3033.2208 3040.6746 3047.3598 3067.8691 3069.6108 3107.1952 3121.5113 3134.2046 3167.3149 3583.1072</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">1.8487 3.4371 4.3232 3.8177 3.4606 2.8732 1.9429 2.5577 3.2093 2.0086 2.0746 2.0031 5.2632 1.9828 2.3367 3.1201 3.9920 1.1009 3.7674 3.4204 3.1305 1.1135 3.6657 4.0431 3.1858 2.9448 3.2272 3.7240 3.0157 3.2635 2.8764 6.7593 3.7029 1.0586 1.0667 1.0792 1.1025 1.2878 2.9420 1.1913 1.4370 2.8422 1.2447 1.9140 1.2500 1.9017 1.3581 1.2583 1.3695 3.0910 2.1634 2.1359 2.8450 4.0719 2.4584 1.2730 3.2708 2.5257 1.4025 2.6313 2.1494 2.1970 2.4069 1.2789 2.8510 1.3718 1.1100 1.9040 1.3320 1.5218 2.1229 1.4349 1.3454 2.8440 1.3468 1.3346 1.2543 1.0250 1.2959 1.0888 1.1455 1.0841 1.1085 1.1227 1.3537 1.2698 1.3852 1.4526 1.5437 1.7230 1.6341 1.6517 1.2169 6.1322 2.7967 1.0736 1.0737 1.0675 1.0743 1.0682 1.0818 1.0881 1.0882 1.0428 1.0894 1.0924 1.0898 1.1007 2.7622 6.4472 6.4633 1.0584 1.0585 1.0587 1.0590 1.0591 1.0594 1.0592 1.0587 1.0587 1.0589 1.0364 1.0594 1.0959 1.0967 1.0981 1.1000 1.1018 1.1025 1.1034 1.1048 1.1050 1.1047 1.1046 1.1006 1.0993 1.0873 1.0897 1.0960 1.0951 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0007 0.0002 0.0006 0.0014 0.0035 0.0039 0.0040 0.0099 0.0150 0.0110 0.0170 0.0194 0.0536 0.0248 0.0313 0.0429 0.1006 0.0346 0.1500 0.1752 0.1686 0.0801 0.2702 0.3689 0.3050 0.2924 0.3383 0.5010 0.4124 0.4915 0.5081 1.6130 1.1234 0.3217 0.3258 0.3341 0.3511 0.4309 0.9908 0.4344 0.5503 1.1368 0.5039 0.7927 0.5685 0.8813 0.6901 0.6433 0.7434 1.7459 1.2269 1.2147 1.6897 2.4784 1.5105 0.7859 2.1161 1.6963 0.9427 1.7863 1.4763 1.5117 1.6662 0.9399 2.1153 1.0545 0.9086 1.5635 1.1260 1.2918 1.8436 1.2679 1.1953 2.5975 1.2382 1.2369 1.1902 0.9828 1.2495 1.0513 1.1150 1.0590 1.0921 1.1084 1.3558 1.3027 1.4322 1.5344 1.6537 1.8533 1.7659 1.7855 1.3806 6.9846 3.3467 1.3450 1.3454 1.3435 1.3525 1.3499 1.3704 1.3863 1.3955 1.3393 1.4063 1.4183 1.4214 1.4382 3.6845 9.7028 10.0775 5.4174 5.4186 5.4247 5.4307 5.4327 5.4458 5.4615 5.4756 5.4905 5.4931 5.3901 5.5298 5.7357 5.7503 5.7722 5.8037 5.8434 5.8810 5.9132 5.9532 5.9898 6.0177 6.0435 6.1033 6.1029 6.1852 6.2561 6.3434 6.4729 8.0632</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.0437 0.4796 0.1557 0.2186 0.0595 0.0226 0.0233 0.0711 0.1004 0.0443 0.0086 0.0144 0.1340 0.0044 0.0392 0.0778 0.1741 0.0006 0.0793 0.8982 2.4586 139.4902 5.7338 0.0585 10.9413 1.9106 0.2149 2.4380 3.8598 10.0870 25.5450 0.7757 1.9642 18.5685 0.4260 6.2184 0.0236 4.4444 14.2189 0.4617 29.3203 11.5998 0.7539 35.1539 0.3608 4.9079 0.0890 0.2496 0.1157 0.0564 0.1288 0.2955 3.1829 0.5834 3.0291 0.1558 0.2467 1.9348 9.4209 0.5731 0.1367 0.0219 0.4402 49.1097 18.4025 206.3756 6.0588 0.3389 19.1283 6.0781 3.4777 0.4241 1.0790 27.3144 0.3568 0.6486 0.1710 0.1574 0.2409 0.2855 0.1172 0.2816 0.2198 0.0142 0.8365 11.8821 2.4145 0.1897 0.7181 0.3351 0.1681 0.0231 11.2656 13.6879 13.4442 0.0311 0.0032 0.0063 0.0499 0.0208 0.2837 0.4213 0.5979 12.2904 1.1126 0.5507 9.6076 38.1662 106.5606 9.1630 23.7899 0.0333 0.3266 1.2775 0.5351 1.5212 3.4836 0.1920 89.3455 109.8824 92.2095 38.6505 116.5518 0.2097 0.2267 0.3500 0.4447 0.5714 0.3362 0.8719 2.7090 2.3544 144.8268 208.2320 96.4592 56.9070 20.9655 20.7284 16.9136 7.1623 36.0954</array>
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               <property dictRef="cc:thermochemistry">
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               <property>
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                        x3="-1.835564"
                        y3="0.951756"
                        z3="1.33833"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.850279"
                        y3="1.771312"
                        z3="-0.237134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.441364"
                        y3="1.521125"
                        z3="-0.261644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.384368"
                        y3="0.65817"
                        z3="1.289403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.347684"
                        y3="-0.043306"
                        z3="-1.187392"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.337735"
                        y3="-0.855613"
                        z3="0.391275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.437245"
                        y3="-1.375695"
                        z3="0.183515"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.523616"
                        y3="-0.48681"
                        z3="-1.351282"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.717666"
                        y3="1.21095"
                        z3="1.434947"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.740061"
                        y3="1.994033"
                        z3="-0.158912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.024301"
                        y3="1.245295"
                        z3="-0.259392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.935595"
                        y3="0.35173"
                        z3="1.272751"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.216525"
                        y3="-0.635559"
                        z3="0.551408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.247035"
                        y3="0.145765"
                        z3="-1.040754"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.998749"
                        y3="-1.664579"
                        z3="0.151976"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.101719"
                        y3="-0.758664"
                        z3="-1.371899"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.25441"
                        y3="1.433657"
                        z3="1.58039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.309736"
                        y3="2.198027"
                        z3="-0.023491"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-9.491174"
                        y3="0.048809"
                        z3="1.271333"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.595497"
                        y3="0.954349"
                        z3="-0.25121"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-10.703037"
                        y3="-1.047744"
                        z3="-1.372635"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.598652"
                        y3="-1.958823"
                        z3="0.159475"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-11.637737"
                        y3="-0.508405"
                        z3="0.052168"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.695178"
                        y3="-0.628954"
                        z3="2.055159"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.057927"
                        y3="1.578204"
                        z3="-1.662614"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.874685"
                        y3="-1.789832"
                        z3="1.575185"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.223736"
                        y3="0.427399"
                        z3="-2.141941"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.808425"
                        y3="-1.169091"
                        z3="-1.360041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,15,16,17,18,13,19,1/E:(13,14)(15,16)/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:49OCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
