<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285882</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="C"
                        id="a1"
                        x3="-0.40206"
                        y3="-0.00172"
                        z3="-0.66303"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.39897"
                        y3="0.00285"
                        z3="0.65037"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8812"
                        y3="-0.00081"
                        z3="-0.38221"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8781"
                        y3="0.00245"
                        z3="0.36948"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56846"
                        y3="-1.21419"
                        z3="-0.24304"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.56574"
                        y3="-1.21159"
                        z3="0.23807"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.56894"
                        y3="1.21344"
                        z3="-0.25343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5654"
                        y3="1.21606"
                        z3="0.2327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.94551"
                        y3="-1.2141"
                        z3="0.02321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.94303"
                        y3="-1.21279"
                        z3="-0.02679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94667"
                        y3="1.21509"
                        z3="0.00926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.94272"
                        y3="1.21646"
                        z3="-0.03216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.63428"
                        y3="0.00092"
                        z3="0.14783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.63137"
                        y3="0.00165"
                        z3="-0.15942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.68187"
                        y3="-2.50909"
                        z3="0.15686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.68044"
                        y3="-2.50816"
                        z3="-0.15064"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.67847"
                        y3="2.51099"
                        z3="0.1583"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.67964"
                        y3="2.51155"
                        z3="-0.16168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.11832"
                        y3="-0.88448"
                        z3="-1.2722"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.11834"
                        y3="0.8768"
                        z3="-1.2783"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1156"
                        y3="-0.87594"
                        z3="1.2654"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.11495"
                        y3="0.88544"
                        z3="1.25963"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.03413"
                        y3="-2.15456"
                        z3="-0.3415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.03139"
                        y3="-2.15145"
                        z3="0.34121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03418"
                        y3="2.15315"
                        z3="-0.35582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.03083"
                        y3="2.15624"
                        z3="0.33169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.70084"
                        y3="0.00158"
                        z3="0.35159"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.69863"
                        y3="0.00133"
                        z3="-0.35951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.54733"
                        y3="-2.42938"
                        z3="0.82753"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.04441"
                        y3="-3.3126"
                        z3="0.54824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.05862"
                        y3="-2.84065"
                        z3="-0.82211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.53926"
                        y3="-2.43523"
                        z3="-0.83061"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0411"
                        y3="-3.31795"
                        z3="-0.52564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.06724"
                        y3="-2.82638"
                        z3="0.8288"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.22973"
                        y3="3.31418"
                        z3="-0.44069"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.73057"
                        y3="2.43288"
                        z3="-0.14538"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.66654"
                        y3="2.84192"
                        z3="1.20731"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.06207"
                        y3="2.8367"
                        z3="0.8172"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.54133"
                        y3="2.4349"
                        z3="-0.83757"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.04108"
                        y3="3.3182"
                        z3="-0.54474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
               </bondArray>
               <formula concise="C18H22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-4057.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=000285882.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285882</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 19 20 4 21 22 5 7 6 8 9 23 10 24 11 25 12 26 13 15 14 16 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5384 1.5056 1.1094 1.1094 1.5056 1.1094 1.1094 1.4014 1.4014 1.4014 1.4014 1.4026 1.086 1.4025 1.086 1.4025 1.086 1.4025 1.0861 1.4022 1.4957 1.4022 1.4957 1.4022 1.4957 1.4022 1.4957 1.0859 1.0859 1.0978 1.0978 1.1001 1.0978 1.0978 1.1001 1.0978 1.0978 1.1 1.1001 1.0978 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 19 1 1 1 4 4 21 1 1 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 2 2 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 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 19 20 19 20 20 4 21 22 21 22 22 5 7 7 6 8 8 9 23 23 10 24 24 11 25 25 12 26 26 13 15 15 14 16 16 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.6287 109.7539 109.7526 110.7416 110.7444 105.079 110.626 109.7514 109.7501 110.7409 110.7434 105.0889 119.9863 119.9865 120.0263 119.9856 119.9867 120.0269 120.0189 119.9609 120.0202 120.019 119.958 120.023 120.0192 119.9599 120.0209 120.0192 119.959 120.0218 119.9464 120.0187 120.0304 119.9455 120.035 120.0151 119.9461 120.0197 120.0299 119.9453 120.0285 120.0217 120.0425 119.9787 119.9788 120.0435 119.9773 119.9791 112.324 112.3148 110.4891 107.0445 107.1904 107.189 112.2988 112.3343 110.4967 107.0393 107.1938 107.1891 112.3041 112.3138 110.5103 107.0282 107.2036 107.1926 110.4964 112.3077 112.3255 107.1936 107.1893 107.0395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">3 3 3 19 19 19 20 20 20 2 2 19 19 20 20 1 1 21 21 22 22 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 14 14 14 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">4 21 22 4 21 22 4 21 22 5 7 5 7 5 7 6 8 6 8 6 8 9 23 9 23 11 25 11 25 10 24 10 24 12 26 12 26 13 15 13 15 14 16 14 16 13 17 13 17 14 18 14 18 11 27 11 27 29 30 31 29 30 31 12 28 12 28 32 33 34 32 33 34 9 27 9 27 35 36 37 35 36 37 10 28 10 28 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-179.9795 57.5271 -57.484 57.5228 -64.9705 -179.9816 -57.4793 -179.9726 65.0163 -89.7922 89.8874 32.1271 -148.1933 148.2883 -32.0321 -89.7736 89.898 32.1402 -148.1882 148.3125 -32.0159 179.7767 -0.224 0.0973 -179.9034 -179.948 -0.0306 -0.2685 179.6489 179.8465 -0.1383 0.175 -179.8098 -179.8469 0.1381 -0.1754 179.8096 0.1046 179.3294 -179.8947 -0.6699 0.0263 179.258 -179.9889 -0.7573 0.2377 179.4777 -179.6796 -0.4397 -0.0255 -179.257 179.9895 0.7581 -0.1352 179.8527 -179.36 0.6279 150.9157 30.1823 -89.4471 -29.8601 -150.5936 89.7771 -0.2273 179.6917 -179.4591 0.4599 150.2195 29.497 -90.1506 -30.5495 -151.272 89.0805 -0.0358 179.9763 -179.2757 0.7364 30.1488 150.8459 -89.5064 -150.6119 -29.9148 89.7329 0.2269 -179.6921 179.4584 -0.4606 89.8736 -150.4911 -29.7682 -89.3573 30.278 151.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 9953 LenP2D= 31531.</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= 224 RedAO= T EigKep= 7.34D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 16 out of a maximum of 216</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="114">0.00009 0.00044 0.00160 0.00386 0.00687 0.00789 0.00820 0.00823 0.01492 0.01529 0.01546 0.01556 0.01575 0.01880 0.01983 0.02056 0.02058 0.02060 0.02061 0.02062 0.02063 0.02065 0.02072 0.02093 0.02127 0.04071 0.04111 0.04763 0.05462 0.06327 0.07115 0.07146 0.07149 0.07193 0.07230 0.07244 0.07247 0.07723 0.09140 0.09241 0.12789 0.12837 0.14710 0.15984 0.15987 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16025 0.16160 0.17212 0.21246 0.21931 0.23289 0.23451 0.23455 0.23494 0.23506 0.23727 0.24762 0.24970 0.24980 0.24984 0.24999 0.25294 0.30956 0.31789 0.31814 0.32656 0.32660 0.32665 0.32683 0.32833 0.32834 0.32836 0.33663 0.33672 0.33682 0.33813 0.33913 0.33921 0.33922 0.33925 0.33926 0.33932 0.34117 0.34287 0.35145 0.35273 0.35273 0.35274 0.35295 0.35303 0.41504 0.41514 0.41562 0.41656 0.45001 0.45134 0.45201 0.45230 0.45322 0.45331 0.45353 0.47693</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30993309D-08.</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">0.00843771 0.00007422 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00007104 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.95733 2.87436 2.09169 2.09154 2.87436 2.09171 2.09158 2.67696 2.67852 2.67704 2.67859 2.67823 2.07617 2.67817 2.07611 2.67666 2.07594 2.67656 2.07592 2.67774 2.87263 2.67773 2.87259 2.67938 2.87239 2.67933 2.87252 2.07516 2.07524 2.08633 2.08839 2.09298 2.08654 2.08804 2.09312 2.08750 2.08693 2.09336 2.09330 2.08709 2.08734 1.95989 1.89039 1.88988 1.92882 1.92656 1.86523 1.95998 1.89049 1.88997 1.92830 1.92682 1.86521 2.10714 2.10484 2.07071 2.10702 2.10470 2.07070 2.11885 2.08136 2.08294 2.11879 2.08138 2.08301 2.11917 2.08092 2.08308 2.11920 2.08100 2.08299 2.06856 2.10650 2.10790 2.06859 2.10719 2.10730 2.06823 2.10807 2.10677 2.06821 2.10852 2.10632 2.12082 2.08118 2.08117 2.12083 2.08103 2.08132 1.94608 1.94599 1.93956 1.88464 1.87431 1.86973 1.94573 1.94676 1.93910 1.88508 1.87352 1.87013 1.94593 1.94686 1.93903 1.88538 1.87110 1.87198 1.93865 1.94608 1.94672 1.87186 1.87137 1.88561 -3.12885 1.02001 -0.99676 1.01948 -1.11485 -3.13161 -0.99721 -3.13153 1.13489 -1.53806 1.56910 0.57486 -2.60118 2.63446 -0.54157 -1.53968 1.55909 0.57306 -2.61135 2.63248 -0.55194 3.10919 -0.04101 0.00137 3.13436 -3.10241 0.04285 0.00545 -3.13247 3.09935 -0.04264 -0.00024 3.14096 -3.09997 0.04267 -0.00032 -3.14087 -0.00593 3.11315 -3.13891 -0.01983 -0.00452 3.12139 3.13747 -0.01981 -0.00740 3.11773 3.13051 -0.02754 0.00561 -3.11820 -3.13702 0.02234 0.00388 3.14120 -3.11518 0.02213 2.81178 0.70374 -1.38091 -0.35283 -2.46088 1.73767 0.01007 -3.13350 -3.11585 0.02377 2.76484 0.65595 -1.42940 -0.39278 -2.50168 1.69617 0.00264 -3.13467 -3.12250 0.02337 0.57206 2.68154 -1.51392 -2.58636 -0.47688 1.61084 -0.01060 3.13297 3.11324 -0.02638 1.54707 -2.64933 -0.53953 -1.57636 0.51043 2.62023</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.95755 2.87435 2.09169 2.09151 2.87435 2.09171 2.09156 2.67685 2.67860 2.67695 2.67868 2.67835 2.07618 2.67829 2.07611 2.67656 2.07592 2.67646 2.07589 2.67766 2.87265 2.67764 2.87261 2.67950 2.87240 2.67944 2.87253 2.07508 2.07517 2.08616 2.08847 2.09294 2.08642 2.08810 2.09309 2.08749 2.08687 2.09334 2.09329 2.08704 2.08731 1.95984 1.89046 1.88988 1.92897 1.92649 1.86513 1.95993 1.89059 1.88995 1.92844 1.92674 1.86511 2.10723 2.10468 2.07077 2.10715 2.10450 2.07076 2.11879 2.08136 2.08301 2.11872 2.08139 2.08308 2.11917 2.08088 2.08314 2.11920 2.08096 2.08303 2.06858 2.10631 2.10808 2.06863 2.10708 2.10737 2.06820 2.10807 2.10680 2.06818 2.10854 2.10632 2.12083 2.08116 2.08119 2.12084 2.08098 2.08136 1.94612 1.94597 1.93963 1.88452 1.87459 1.86946 1.94567 1.94685 1.93913 1.88497 1.87375 1.86993 1.94599 1.94688 1.93901 1.88533 1.87103 1.87204 1.93864 1.94612 1.94677 1.87187 1.87134 1.88556 -3.12699 1.02165 -0.99504 1.02113 -1.11341 -3.13010 -0.99547 -3.13001 1.13649 -1.53578 1.57130 0.57730 -2.59881 2.63682 -0.53929 -1.53794 1.56058 0.57499 -2.60967 2.63432 -0.55034 3.10911 -0.04113 0.00137 3.13432 -3.10243 0.04280 0.00536 -3.13260 3.09930 -0.04273 -0.00004 3.14111 -3.09999 0.04272 -0.00058 -3.14106 -0.00582 3.11335 -3.13876 -0.01959 -0.00456 3.12148 3.13747 -0.01968 -0.00734 3.11790 3.13061 -0.02733 0.00578 -3.11810 -3.13693 0.02238 0.00375 3.14106 -3.11540 0.02191 2.83300 0.72509 -1.35925 -0.33152 -2.43944 1.75941 0.01001 -3.13364 -3.11603 0.02351 2.78246 0.67368 -1.41150 -0.37503 -2.48381 1.71420 0.00269 -3.13462 -3.12257 0.02331 0.57759 2.68707 -1.50832 -2.58071 -0.47123 1.61656 -0.01060 3.13304 3.11330 -0.02625 1.54500 -2.65137 -0.54159 -1.57849 0.50833 2.61812</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000004 0.051747 0.008439</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 NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.215038e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 19 20 4 21 22 5 7 6 8 9 23 10 24 11 25 12 26 13 15 14 16 13 17 14 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5649 1.521 1.1069 1.1068 1.521 1.1069 1.1068 1.4166 1.4174 1.4166 1.4174 1.4173 1.0987 1.4172 1.0986 1.4164 1.0985 1.4164 1.0985 1.417 1.5201 1.417 1.5201 1.4179 1.52 1.4178 1.5201 1.0981 1.0982 1.104 1.1051 1.1076 1.1042 1.1049 1.1076 1.1047 1.1044 1.1078 1.1077 1.1044 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 19 1 1 1 4 4 21 1 1 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 9 9 9 29 29 30 10 10 10 32 32 33 11 11 11 35 35 36 12 12 12 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 2 2 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 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 19 20 19 20 20 4 21 22 21 22 22 5 7 7 6 8 8 9 23 23 10 24 24 11 25 25 12 26 26 13 15 15 14 16 16 13 17 17 14 18 18 11 27 27 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">112.2937 108.3111 108.2821 110.5135 110.3835 106.87 112.2987 108.3171 108.2872 110.4836 110.3985 106.8689 120.73 120.5986 118.6427 120.7231 120.5903 118.6423 121.4012 119.2531 119.3439 121.398 119.2543 119.3477 121.4197 119.2282 119.3517 121.4212 119.2324 119.3464 118.5196 120.6938 120.7738 118.5215 120.7331 120.7393 118.5007 120.7833 120.7091 118.4996 120.8093 120.6832 121.5142 119.243 119.2424 121.5148 119.2344 119.2507 111.5019 111.4967 111.1284 107.9822 107.3902 107.1278 111.482 111.5409 111.102 108.007 107.3446 107.1503 111.4935 111.5466 111.0984 108.0242 107.206 107.2568 111.0767 111.5023 111.539 107.2495 107.2216 108.0375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">3 3 3 19 19 19 20 20 20 2 2 19 19 20 20 1 1 21 21 22 22 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 5 5 15 15 5 5 5 13 13 13 6 6 16 16 6 6 6 14 14 14 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 21 22 4 21 22 4 21 22 5 7 5 7 5 7 6 8 6 8 6 8 9 23 9 23 11 25 11 25 10 24 10 24 12 26 12 26 13 15 13 15 14 16 14 16 13 17 13 17 14 18 14 18 11 27 11 27 29 30 31 29 30 31 12 28 12 28 32 33 34 32 33 34 9 27 9 27 35 36 37 35 36 37 10 28 10 28 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-179.2699 58.4421 -57.11 58.4119 -63.8761 -179.4282 -57.1357 -179.4237 65.0242 -88.1241 89.9027 32.9369 -149.0364 150.9433 -31.0299 -88.2171 89.3295 32.8339 -149.6195 150.8298 -31.6236 178.1432 -2.3497 0.0785 179.5856 -177.7552 2.4553 0.3121 -179.4774 177.5799 -2.4428 -0.0137 179.9636 -177.6153 2.4446 -0.0184 -179.9585 -0.3396 178.3706 -179.8463 -1.1361 -0.2592 178.8424 179.7636 -1.1348 -0.4242 178.6326 179.365 -1.5782 0.3216 -178.6598 -179.7383 1.2802 0.2224 179.9773 -178.4868 1.2682 161.1032 40.3211 -79.1201 -20.2158 -140.9979 99.5609 0.5768 -179.5364 -178.5248 1.362 158.4137 37.5829 -81.8985 -22.5047 -143.3354 97.1832 0.1515 -179.6035 -178.9061 1.339 32.7765 153.6411 -86.7414 -148.1876 -27.3229 92.2946 -0.6073 179.5059 178.3755 -1.5113 88.6406 -151.7953 -30.9127 -90.3186 29.2455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="C"
                                 id="a1"
                                 x3="-0.402057"
                                 y3="-0.001724"
                                 z3="-0.663026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.398967"
                                 y3="0.002854"
                                 z3="0.650366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.881202"
                                 y3="-0.000812"
                                 z3="-0.382211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8781"
                                 y3="0.002445"
                                 z3="0.369478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.568458"
                                 y3="-1.214185"
                                 z3="-0.243044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.565735"
                                 y3="-1.211593"
                                 z3="0.238069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.56894"
                                 y3="1.213441"
                                 z3="-0.253427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.565403"
                                 y3="1.21606"
                                 z3="0.232704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.945509"
                                 y3="-1.214104"
                                 z3="0.023211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.94303"
                                 y3="-1.212792"
                                 z3="-0.026793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.946667"
                                 y3="1.215091"
                                 z3="0.009255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.942716"
                                 y3="1.21646"
                                 z3="-0.032156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.634277"
                                 y3="0.000917"
                                 z3="0.147834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.631368"
                                 y3="0.001647"
                                 z3="-0.159424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.68187"
                                 y3="-2.509093"
                                 z3="0.156857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.68044"
                                 y3="-2.50816"
                                 z3="-0.150642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.67847"
                                 y3="2.510991"
                                 z3="0.158302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.679636"
                                 y3="2.511553"
                                 z3="-0.16168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.118322"
                                 y3="-0.88448"
                                 z3="-1.272204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.118343"
                                 y3="0.876798"
                                 z3="-1.278302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.1156"
                                 y3="-0.875937"
                                 z3="1.265402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.114946"
                                 y3="0.885444"
                                 z3="1.259634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.034132"
                                 y3="-2.154555"
                                 z3="-0.341498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.031394"
                                 y3="-2.151453"
                                 z3="0.341212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.034182"
                                 y3="2.153147"
                                 z3="-0.35582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.030825"
                                 y3="2.156238"
                                 z3="0.331685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.700843"
                                 y3="0.001577"
                                 z3="0.351589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.698634"
                                 y3="0.00133"
                                 z3="-0.359512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.547326"
                                 y3="-2.429379"
                                 z3="0.827526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.044413"
                                 y3="-3.312604"
                                 z3="0.548244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.058617"
                                 y3="-2.840649"
                                 z3="-0.822111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.53926"
                                 y3="-2.435229"
                                 z3="-0.830609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.041096"
                                 y3="-3.317948"
                                 z3="-0.525639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.067239"
                                 y3="-2.826379"
                                 z3="0.828802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.229735"
                                 y3="3.314183"
                                 z3="-0.440686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.730566"
                                 y3="2.43288"
                                 z3="-0.145382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.666544"
                                 y3="2.841922"
                                 z3="1.207307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.062072"
                                 y3="2.836699"
                                 z3="0.817202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.54133"
                                 y3="2.434902"
                                 z3="-0.837571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.041082"
                                 y3="3.318196"
                                 z3="-0.544744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                        </bondArray>
                        <formula concise="C18H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.538395 0.000000 1.505566 2.503078 0.000000 2.503038 1.505567 3.833719 0.000000 2.517884 3.329411 1.401414 4.650511 0.000000 3.329196 2.517887 4.650375 1.401427 5.156686 0.000000 2.517892 3.330290 1.401420 4.650880 2.427648 5.699758 0.000000 3.330338 2.517887 4.650935 1.401411 5.699908 2.427659 5.157306 0.000000 3.807471 4.555083 2.428540 5.959389 1.402555 6.514788 2.804362 6.952809 0.000000 4.555355 3.807456 5.959605 2.428532 6.515078 1.402532 6.952965 2.804375 7.888698 0.000000 3.807474 4.556871 2.428541 5.960552 2.804371 6.953598 1.402546 6.515903 2.429235 8.254892 0.000000 4.556207 3.807471 5.960060 2.428535 6.953265 2.804379 6.515415 1.402548 8.254381 2.429258 7.889492 0.000000 4.309198 5.058269 2.803636 6.516148 2.428346 7.301951 2.428341 7.301998 1.402215 8.664513 1.402223 8.664569 0.000000 5.058556 4.309174 6.516380 2.803609 7.302242 2.428331 7.302172 2.428328 8.664538 1.402235 8.665078 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8443409 0.1616918 0.1380903</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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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4338 5.2052 -10.6390 0.0385 -2.6772 0.1662</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.5107 -0.3011 2.9117 0.0442 -0.6498 1.9671 0.7967 0.0872 0.2465 -1.2818</array>
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                  </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="C"
                                 id="a1"
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                                 y3="-0.022749"
                                 z3="-0.665234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.414167"
                                 y3="-0.017737"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.915187"
                                 y3="-0.01326"
                                 z3="-0.407703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.913242"
                                 y3="-0.009294"
                                 z3="0.403814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.628081"
                                 y3="-1.225482"
                                 z3="-0.237354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.627019"
                                 y3="-1.222514"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.619637"
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                                 x3="-4.01757"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-1.23036"
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                                 y3="1.241055"
                                 z3="-0.005821">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.001027"
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                                 z3="-0.02202">
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                           <atom elementType="C"
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                                 x3="-4.690462"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.684003"
                                 y3="0.010893"
                                 z3="-0.182051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.774039"
                                 y3="-2.54276"
                                 z3="0.185149">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-2.541166"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.741365"
                                 y3="2.562984"
                                 z3="0.145579">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.745896"
                                 y3="2.563237"
                                 z3="-0.135526">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.128999"
                                 y3="-0.9164"
                                 z3="-1.251843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.121958"
                                 y3="0.861531"
                                 z3="-1.26231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.127987"
                                 y3="-0.90756"
                                 z3="1.254167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.119233"
                                 y3="0.870411"
                                 z3="1.252256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.093359"
                                 y3="-2.180592"
                                 z3="-0.331674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.09331"
                                 y3="-2.177123"
                                 z3="0.34847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.078033"
                                 y3="2.156856"
                                 z3="-0.430907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.070983"
                                 y3="2.161346"
                                 z3="0.389838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.767165"
                                 y3="0.018482"
                                 z3="0.37217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.757211"
                                 y3="0.018521"
                                 z3="-0.414734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.730828"
                                 y3="-2.401624"
                                 z3="0.717628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.182274"
                                 y3="-3.293264"
                                 z3="0.740002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.007818"
                                 y3="-2.979233"
                                 z3="-0.80557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.699486"
                                 y3="-2.41075"
                                 z3="-0.771169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.157501"
                                 y3="-3.310886"
                                 z3="-0.691223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.056113"
                                 y3="-2.946416"
                                 z3="0.80183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.313446"
                                 y3="3.341446"
                                 z3="-0.511038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.813534"
                                 y3="2.461327"
                                 z3="-0.098808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.675563"
                                 y3="2.938972"
                                 z3="1.185499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.132019"
                                 y3="2.888817"
                                 z3="0.850359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.612053"
                                 y3="2.482149"
                                 z3="-0.815959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.089596"
                                 y3="3.36811"
                                 z3="-0.511735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.564949 0.000000 1.521043 2.562935 0.000000 2.563013 1.521048 3.913495 0.000000 2.553890 3.394328 1.416587 4.744873 0.000000 3.395197 2.553844 4.745415 1.416631 5.277122 0.000000 2.552931 3.409278 1.417410 4.745620 2.437358 5.808458 0.000000 3.404093 2.552861 4.741804 1.417446 5.804958 2.437422 5.264261 0.000000 3.864267 4.636661 2.471326 6.066359 1.417260 6.647680 2.834658 7.072928 0.000000 4.633413 3.864041 6.063712 2.471297 6.644948 1.417228 7.073086 2.834624 8.032172 0.000000 3.863021 4.644577 2.471539 6.064224 2.835051 7.080650 1.416425 6.627027 2.473576 8.392869 0.000000 4.639749 3.862905 6.060416 2.471545 7.077081 2.835098 6.626244 1.416375 8.392140 2.473561 8.007568 0.000000 4.352721 5.129600 2.832138 6.608361 2.436027 7.421024 2.435816 7.404834 1.416997 8.794807 1.417864 8.780375 0.000000 5.123084 4.352416 6.603090 2.832094 7.416080 2.436021 7.402438 2.435737 8.792743 1.416995 8.778930 1.417839 9.380576 0.000000 5.105384 5.789640 3.863015 7.154439 2.553208 7.518126 4.354507 8.289812 1.520130 8.888628 3.865592 9.559134 2.553994 9.803598 0.000000 5.785470 5.105738 7.151079 3.863401 7.514903 2.553658 8.288956 4.354581 8.888122 1.520108 9.559101 3.865264 9.804981 2.553536 9.551950 0.000000 5.104024 5.788401 3.863993 7.139125 4.354892 8.284493 2.553512 7.479702 3.864823 9.543836 1.520003 8.843062 2.553809 9.770265 5.106002 10.800066 0.000000 5.797798 5.104919 7.147198 3.864289 8.290976 4.354971 7.490223 2.553857 9.551643 3.864562 8.852675 1.520072 9.780115 2.553519 10.807553 5.104740 9.491425 0.000000 1.106873 2.182354 2.172257 2.781149 2.714798 3.150812 3.413416 3.791885 4.110233 4.326347 4.608946 4.820041 4.862926 5.016902 5.127026 5.270312 5.944142 6.092507 0.000000 1.106793 2.181913 2.170549 2.770622 3.418597 3.764282 2.702248 3.155093 4.610794 4.791845 4.100324 4.322370 4.858997 4.998780 5.943585 6.055418 5.120158 5.278394 1.777977 0.000000 2.182443 1.106887 2.781392 2.171893 3.149859 2.713726 3.798619 3.415024 4.331380 4.110657 4.826831 4.610228 5.026300 4.864521 5.276981 5.128767 6.081467 5.941614 2.519168 3.086230 0.000000 2.181999 1.106817 2.770415 2.170761 3.762902 3.418394 3.162656 2.704910 4.795699 4.611907 4.329204 4.102556 5.007459 4.861392 6.060739 5.945611 5.264499 5.118361 3.086231 2.526122 1.777994 0.000000 2.753295 3.457107 2.175972 4.616095 1.098663 4.850935 3.432655 5.835601 2.177566 6.187541 3.933707 6.997052 3.432297 7.124439 2.753964 6.874904 5.453552 8.325731 2.510698 3.742595 3.011624 4.088155 0.000000 3.459224 2.753238 4.617591 2.175999 4.851839 1.098631 5.839792 3.432707 6.191131 2.177551 7.001246 3.933727 7.130122 3.432281 6.879015 2.754795 8.320010 5.453576 3.014811 4.090898 2.508899 3.741828 4.241557 0.000000 2.750909 3.483216 2.176341 4.617277 3.432233 5.832108 1.098542 4.837143 3.933170 6.981079 2.176802 6.160942 3.432213 7.098747 5.452923 8.308656 2.755107 6.842397 3.730626 2.489041 4.134809 3.052205 4.338610 6.065551 0.000000 3.474075 2.750840 4.610263 2.176409 5.826248 3.432328 4.834205 1.098529 6.979017 3.933152 6.159511 2.176688 7.099375 3.432110 8.308119 5.453090 6.828547 2.755483 4.124022 3.037779 3.733696 2.493914 6.059270 4.338724 4.229418 0.000000 5.450821 6.188196 3.930261 7.680523 3.431154 8.486387 3.430858 8.467568 2.175789 9.869563 2.176561 9.852539 1.098126 10.465855 2.753405 10.858669 2.752835 10.828573 5.941409 5.937223 6.032271 6.012488 4.339145 8.161392 4.339040 8.125807 0.000000 6.178563 5.450435 7.672467 3.930254 8.478923 3.431111 8.462224 3.430875 9.865021 2.175730 9.848469 2.176665 10.463282 1.098170 10.854827 2.752547 10.817040 2.752507 6.018497 5.999474 5.943991 5.940655 8.153187 4.339068 8.121810 4.339046 11.551211 0.000000 5.984758 6.591438 4.640018 8.015830 3.452874 8.453875 4.873578 9.106636 2.181738 9.844769 4.094595 10.418239 2.685468 10.728390 1.104036 10.541380 5.094469 11.624950 6.120881 6.784376 6.070074 6.724228 3.792238 7.836058 5.953300 9.044135 2.444908 11.794676 0.000000 5.182159 5.644692 4.149137 6.932013 2.765225 7.134442 4.878274 8.169835 2.182503 8.488507 4.598607 9.387503 3.392394 9.506761 1.105126 9.032271 5.912831 10.713421 5.103525 6.144733 4.953211 6.008457 2.598095 6.386081 5.958412 8.305336 3.689830 10.540148 1.787048 0.000000 5.462971 6.349806 4.303447 7.627858 3.010259 7.904360 4.850491 8.766150 2.179735 9.221191 4.410557 9.980024 3.155955 10.161742 1.107559 9.807638 5.629551 11.238455 5.315760 6.231509 5.908538 6.733576 3.058835 7.238867 5.924814 8.829720 3.309075 11.181464 1.782276 1.780149 0.000000 6.566169 5.976037 7.991452 4.634999 8.428416 3.447176 9.086047 4.872177 9.821985 2.181556 10.398465 4.098319 10.708417 2.691212 10.517923 1.104151 11.601286 5.104305 6.036172 6.696138 6.115813 6.782293 7.808621 3.783210 9.025996 5.951305 11.776778 2.455959 11.526868 10.035520 10.722440 0.000000 5.632996 5.165911 6.916086 4.139603 7.113299 2.752956 8.157122 4.876505 8.467033 2.182898 9.372366 4.605499 9.488488 3.401569 9.007244 1.104946 10.695438 5.929615 4.941855 6.004080 5.079124 6.129271 6.362396 2.574347 8.297340 5.955466 10.522095 3.704116 10.029489 8.461711 9.172030 1.787276 0.000000 6.375389 5.490407 7.659334 4.320039 7.942817 3.030386 8.797717 4.853971 9.265447 2.179440 10.015917 4.398128 10.205431 3.138816 9.857744 1.107634 11.259429 5.597424 5.934974 6.750819 5.352380 6.256503 7.279167 3.094438 8.857712 5.930427 11.230253 3.280613 10.801017 9.245103 10.191541 1.781908 1.780323 0.000000 5.150789 5.916821 4.125091 7.129941 4.875673 8.340877 2.730329 7.288998 4.616264 9.511347 2.181992 8.589114 3.418807 9.599734 5.943122 10.827225 1.104655 9.100456 6.015617 4.927774 6.395024 5.372509 5.954315 8.499405 2.531155 6.554780 3.733021 10.605152 6.041643 6.752902 6.365523 11.550508 10.772322 11.359994 0.000000 5.968535 6.745944 4.627754 8.127710 4.874307 9.215819 3.435260 8.527901 4.109283 10.498290 2.182429 9.890183 2.708675 10.780067 5.118796 11.707124 1.104357 10.559986 6.712114 6.025539 6.962874 6.289206 5.953263 9.177879 3.762574 7.905338 2.488265 11.830016 4.931704 6.039862 5.545123 12.519539 11.536505 12.173909 1.787402 0.000000 5.508153 5.909508 4.344381 7.260555 4.853799 8.457638 3.065119 7.547549 4.374749 9.716547 2.179399 8.922863 3.104780 9.901783 5.573130 11.006822 1.107759 9.521039 6.440169 5.571611 6.154236 5.222401 5.931233 8.526001 3.157790 6.837665 3.222167 10.951373 5.463923 6.267581 6.252991 11.835950 10.982068 11.379390 1.780828 1.781170 0.000000 6.446413 5.544541 7.724499 4.354191 8.850408 4.852365 8.012956 3.078738 10.067287 4.361348 9.325296 2.179162 10.259232 3.090152 11.317002 5.540301 9.903868 1.107729 6.824752 6.014776 6.294115 5.418811 8.905179 5.928693 7.359501 3.179817 11.280944 3.198425 12.083370 11.179730 11.831838 5.571067 6.462390 5.835929 9.553799 10.994944 9.813435 0.000000 6.529646 5.953964 7.940597 4.623455 9.054342 4.874319 8.345682 3.429761 10.356665 4.114421 9.732095 2.181999 10.639571 2.714816 11.581142 5.131787 10.398286 1.104442 6.685792 5.975326 6.771303 6.086567 9.019372 5.953677 7.706588 3.754470 11.703329 2.500303 12.444440 11.476292 11.941878 4.893886 5.974156 5.691716 9.967291 11.448091 10.490451 1.781131 0.000000 5.641196 5.133099 6.892162 4.120874 8.142699 4.876931 7.050825 2.723756 9.337765 4.622579 8.386148 2.182558 9.424162 3.425335 10.676519 5.957152 8.891916 1.104573 6.058163 4.958174 6.090494 5.011382 8.309600 5.956066 6.285962 2.518713 10.447824 3.743006 11.456085 10.694138 11.096758 6.004521 6.681753 6.521721 8.403084 9.953128 8.938276 1.780917 1.787555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8192873 0.1565530 0.1337897</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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 58414 LenC2= 9913 LenP2D= 31275.</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= 224 RedAO= T EigKep= 7.81D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 217 218 MxSgAt= 40 MxSgA2= 40.</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">-697.761406806470</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.916475951400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155069144929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.155482073535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239006122135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.155361543840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120529695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.155951551718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000590007878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079198613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127646894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156088034144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008835531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079267796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008766348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079892068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000624272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079852485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079981978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079982588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079982952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079982980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.156079983007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-698.156079983</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">6.951748241108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.983012594778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408032928440e+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=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   939524096 MDV=   621819651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819651 LenY=   621769034</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=  25200 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">1.34010055e-02 2.30660286e-04 5.34239525e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132643 -0.000087550 -0.008870152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064319 0.000013640 0.008636772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010642180 -0.000013497 -0.008738390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010404613 0.000051254 0.009898607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417175 0.003407360 0.001150696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370894 0.003376392 -0.001291879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376171 -0.003358352 0.001040462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002357976 -0.003389057 -0.001273679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003111948 -0.007857349 0.004007150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353127 -0.007883247 -0.002759720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004076504 0.007897680 -0.000820421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003393321 0.007845897 -0.002800749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004213742 0.000001893 -0.000914558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004288864 0.000012781 0.000615865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005649375 -0.009529534 0.000509669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005565538 -0.009539672 -0.000677478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463081 0.009446593 0.001214402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005558536 0.009540839 -0.000718662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113111 -0.000365735 0.002968664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000076430 0.000399380 0.002991560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094697 -0.000397985 -0.002964958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068007 0.000391197 -0.002963503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003618699 -0.006588688 -0.001101642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003652822 -0.006582723 0.000903287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514369 0.006575763 -0.001630916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003657151 0.006581493 0.000876792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404794 0.000010252 0.001266110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007271046 0.000000418 -0.001961771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003920158 0.001282726 0.002140986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003414482 -0.003058379 0.000790162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416948 -0.002877918 -0.004004304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003906185 0.001227464 -0.002177154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410411 -0.003072396 -0.000718618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002466161 -0.002783987 0.004039773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875536 0.003021377 -0.001956014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004444060 -0.001188573 -0.000516584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000738191 0.002852126 0.004685696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002440112 0.002816516 0.004032958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003913021 -0.001252665 -0.002156329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003401171 0.003074264 -0.000752128</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.010642180</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004236538</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163352561223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163699159525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346598302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740090960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040931435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740212041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740581128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740734326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740755374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740756031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740756110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163740756112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-698.163740756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.943033051827e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.950499852059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392276591340e+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=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   939524096 MDV=   621819651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819651 LenY=   621769034</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=  25200 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">
                  <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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.943033051827D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4247.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T12:16:43.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.608065 -0.607499 0.560613 0.559915 -0.611687 -0.612581 -0.610826 -0.612478 0.488546 0.487757 0.486830 0.487813 -0.595948 -0.593095 -0.835179 -0.835024 -0.834367 -0.835035 0.225475 0.225415 0.225252 0.225309 0.248368 0.248336 0.248462 0.248381 0.245147 0.245644 0.224398 0.224720 0.234695 0.224398 0.224710 0.234496 0.225198 0.224361 0.233941 0.234500 0.224383 0.224718</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  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">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.17428 0.81410 0.72203 0.70886 0.86042 0.93622 0.87050 0.09029 0.27930 0.13790 1.17428 0.81410 0.72206 0.70859 0.86044 0.93607 0.87060 0.09072 0.27853 0.13839 1.17442 0.81393 0.75777 0.38129 0.89915 0.91931 0.75606 -0.15244 -0.27707 0.18258 1.17442 0.81393 0.75780 0.38189 0.89899 0.91929 0.75612 -0.15075 -0.27691 0.18120 1.17436 0.81396 0.74560 0.58844 0.91152 0.92261 0.78880 0.13715 0.22882 0.26352 1.17436 0.81396 0.74573 0.58768 0.91123 0.92263 0.78879 0.13924 0.23087 0.26400 1.17436 0.81396 0.74609 0.58628 0.91049 0.92206 0.78952 0.15001 0.23149 0.26353 1.17436 0.81396 0.74613 0.58600 0.91128 0.92229 0.78831 0.14944 0.23306 0.26543 1.17443 0.81402 0.75859 0.37453 0.90993 0.90403 0.75621 -0.19600 -0.14964 0.18898 1.17443 0.81402 0.75852 0.37510 0.90942 0.90408 0.75673 -0.19391 -0.15186 0.18880 1.17443 0.81402 0.75856 0.37511 0.90993 0.90349 0.75678 -0.19776 -0.15258 0.19233 1.17443 0.81402 0.75855 0.37526 0.90985 0.90354 0.75682 -0.19169 -0.15505 0.18842 1.17438 0.81398 0.74720 0.58477 0.91991 0.91020 0.78814 0.25111 0.13516 0.26317 1.17437 0.81398 0.74707 0.58504 0.91797 0.91034 0.79034 0.24733 0.12897 0.26561 1.17420 0.81432 0.72333 0.73297 0.91690 0.89031 0.92258 0.22800 0.18306 0.23430 1.17420 0.81432 0.72334 0.73294 0.91724 0.89002 0.92255 0.22786 0.18327 0.23429 1.17420 0.81432 0.72338 0.73249 0.91794 0.88850 0.92335 0.22938 0.18202 0.23400 1.17420 0.81432 0.72338 0.73270 0.91872 0.88822 0.92286 0.22855 0.18225 0.23480 0.51348 0.26559 0.51353 0.26522 0.51351 0.26572 0.51355 0.26527 0.51637 0.24741 0.51640 0.24725 0.51650 0.24669 0.51649 0.24661 0.51676 0.24916 0.51671 0.24901 0.51111 0.26626 0.50975 0.26635 0.50731 0.25954 0.51092 0.26643 0.50996 0.26630 0.50730 0.25944 0.51025 0.26604 0.51062 0.26642 0.50727 0.25973 0.50724 0.25908 0.51048 0.26661 0.51048 0.26637</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.593903 -0.593788 0.544990 0.544018 -0.574768 -0.578485 -0.587785 -0.590264 0.464902 0.464669 0.465686 0.465848 -0.588014 -0.581036 -0.819968 -0.820024 -0.819577 -0.819991 0.220927 0.221247 0.220772 0.221171 0.236223 0.236351 0.236811 0.236897 0.234087 0.234275 0.222634 0.223899 0.233159 0.222647 0.223733 0.233256 0.223707 0.222951 0.233002 0.233678 0.222913 0.223149</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.62465708e-02 -6.79459814e-03 4.63267816e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0413 -0.0173 0.1178</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1260</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8402 -97.5022 -114.7615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0330 -2.9991 0.1929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5278 5.8658 -11.3936 0.0330 -2.9991 0.1929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.9049 -0.3607 2.7590 -0.0383 0.0084 1.6778 1.0762 0.0319 0.4478 -1.0040</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8282.0812 -1767.8470 -242.2235 3.0407 -87.0438 -1.8337 -2.3562 29.7536 4.3687 -1672.0050 -1607.4809 -338.9890 6.9881 15.3949 0.0200</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-698.1637408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.133E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.427E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.1097572,4.3610873,-8.4708445,0.0245291,-2.2297919,0.1434286</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0162466 -0.0067946 0.0463268</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.41613357"
                        y3="-0.02274916"
                        z3="-0.6652341">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003239 -0.000005964 -0.000005327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003411 -0.000003741 0.000004513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008629 0.000004211 -0.000005910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009044 0.000003993 0.000010816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001198 -0.000007857 0.000005668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004793 -0.000007842 -0.000002879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003497 0.000005990 -0.000004369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004119 0.000006371 -0.000005125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000012421 0.000000399 0.000016276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003519 0.000005361 -0.000007926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000784 -0.000003225 -0.000003323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000098 -0.000003739 0.000007692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011500 0.000005291 0.000003879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008230 0.000000548 -0.000010257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006491 -0.000001850 0.000010743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000668 -0.000006268 -0.000004504</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001885 -0.000004213 0.000001704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001494 0.000003369 0.000003770</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000253 0.000003224 -0.000002469</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001878 -0.000004003 0.000005465</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002603 -0.000004875 -0.000004627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007889 -0.000002536 0.000002913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007086 -0.000004133 -0.000000380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007732 -0.000002511 -0.000002696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008324 0.000007504 -0.000006126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002975 -0.000001966 0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003409 -0.000000129 0.000004904</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010949 0.000005136 -0.000001202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002962 -0.000003071 -0.000003160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004621 -0.000002629 0.000007033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006800 0.000004253 0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000742 -0.000001125 -0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002740 -0.000003602 -0.000007977</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000006824 0.000003603 -0.000002081</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006861 -0.000004004 0.000001609</array>
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                  </atom>
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                        id="a2"
                        x3="0.41416745"
                        y3="-0.01773703"
                        z3="0.66128086"/>
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                        id="a3"
                        x3="-1.91518662"
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                        z3="-0.40770298"/>
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                        x3="1.91324229"
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                        z3="0.40381372"/>
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                        id="a5"
                        x3="-2.62808063"
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                        z3="-0.23735403"/>
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                        x3="2.61481736"
                        y3="1.21476808"
                        z3="0.26736242"/>
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                        x3="5.75721148"
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                        z3="-0.41473433"/>
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                        x3="-5.73082771"
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                        id="a30"
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                        id="a31"
                        x3="-5.00781759"
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                        x3="5.69948625"
                        y3="-2.41074991"
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                        id="a33"
                        x3="4.15750055"
                        y3="-3.31088597"
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                        id="a34"
                        x3="5.05611269"
                        y3="-2.94641613"
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                        id="a35"
                        x3="-4.31344584"
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                        z3="-0.09880833"/>
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                        id="a37"
                        x3="-4.67556313"
                        y3="2.93897208"
                        z3="1.18549877"/>
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                        id="a38"
                        x3="5.13201901"
                        y3="2.88881727"
                        z3="0.85035886"/>
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                        id="a39"
                        x3="5.61205316"
                        y3="2.4821495"
                        z3="-0.81595882"/>
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                        id="a40"
                        x3="4.08959595"
                        y3="3.36811018"
                        z3="-0.51173461"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285882</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-0.01774"
                        z3="0.66128"/>
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                        id="a3"
                        x3="-1.91519"
                        y3="-0.01326"
                        z3="-0.4077"/>
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                        x3="1.91324"
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                        id="a10"
                        x3="4.01412"
                        y3="-1.23036"
                        z3="-0.04632"/>
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                        id="a11"
                        x3="-4.00652"
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                        id="a12"
                        x3="4.00103"
                        y3="1.24305"
                        z3="-0.02202"/>
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                        id="a13"
                        x3="-4.69046"
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                        z3="0.1565"/>
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                        id="a14"
                        x3="4.6840"
                        y3="0.01089"
                        z3="-0.18205"/>
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                        x3="-4.77404"
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                        x3="-4.74137"
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                        x3="4.7459"
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                        z3="-1.26231"/>
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                        y3="-2.17712"
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                        x3="-2.07803"
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                        x3="5.69949"
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                        x3="4.1575"
                        y3="-3.31089"
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                        x3="5.05611"
                        y3="-2.94642"
                        z3="0.80183"/>
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                        id="a35"
                        x3="-4.31345"
                        y3="3.34145"
                        z3="-0.51104"/>
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                        id="a36"
                        x3="-5.81353"
                        y3="2.46133"
                        z3="-0.09881"/>
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                        id="a37"
                        x3="-4.67556"
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                        z3="1.1855"/>
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                        id="a38"
                        x3="5.13202"
                        y3="2.88882"
                        z3="0.85036"/>
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                        id="a39"
                        x3="5.61205"
                        y3="2.48215"
                        z3="-0.81596"/>
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                        id="a40"
                        x3="4.0896"
                        y3="3.36811"
                        z3="-0.51174"/>
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                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C18H22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</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/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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-4998.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=000285882-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285882</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000021 0.000006 0.105462 0.019766</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.584681e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1165.7562153941</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="C"
                                 id="a1"
                                 x3="-0.416134"
                                 y3="-0.022749"
                                 z3="-0.665234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.414167"
                                 y3="-0.017737"
                                 z3="0.661281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.915187"
                                 y3="-0.01326"
                                 z3="-0.407703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.913242"
                                 y3="-0.009294"
                                 z3="0.403814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.628081"
                                 y3="-1.225482"
                                 z3="-0.237354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.627019"
                                 y3="-1.222514"
                                 z3="0.244243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.619637"
                                 y3="1.211248"
                                 z3="-0.29203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.614817"
                                 y3="1.214768"
                                 z3="0.267362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.01757"
                                 y3="-1.232039"
                                 z3="0.04176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.014119"
                                 y3="-1.23036"
                                 z3="-0.046322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.006524"
                                 y3="1.241055"
                                 z3="-0.005821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.001027"
                                 y3="1.243046"
                                 z3="-0.02202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.690462"
                                 y3="0.009706"
                                 z3="0.156501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.684003"
                                 y3="0.010893"
                                 z3="-0.182051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.774039"
                                 y3="-2.54276"
                                 z3="0.185149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.770593"
                                 y3="-2.541166"
                                 z3="-0.188676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.741365"
                                 y3="2.562984"
                                 z3="0.145579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.745896"
                                 y3="2.563237"
                                 z3="-0.135526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.128999"
                                 y3="-0.9164"
                                 z3="-1.251843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.121958"
                                 y3="0.861531"
                                 z3="-1.26231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.127987"
                                 y3="-0.90756"
                                 z3="1.254167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.119233"
                                 y3="0.870411"
                                 z3="1.252256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.093359"
                                 y3="-2.180592"
                                 z3="-0.331674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.09331"
                                 y3="-2.177123"
                                 z3="0.34847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.078033"
                                 y3="2.156856"
                                 z3="-0.430907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.070983"
                                 y3="2.161346"
                                 z3="0.389838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.767165"
                                 y3="0.018482"
                                 z3="0.37217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.757211"
                                 y3="0.018521"
                                 z3="-0.414734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.730828"
                                 y3="-2.401624"
                                 z3="0.717628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.182274"
                                 y3="-3.293264"
                                 z3="0.740002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.007818"
                                 y3="-2.979233"
                                 z3="-0.80557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.699486"
                                 y3="-2.41075"
                                 z3="-0.771169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.157501"
                                 y3="-3.310886"
                                 z3="-0.691223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.056113"
                                 y3="-2.946416"
                                 z3="0.80183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.313446"
                                 y3="3.341446"
                                 z3="-0.511038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.813534"
                                 y3="2.461327"
                                 z3="-0.098808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.675563"
                                 y3="2.938972"
                                 z3="1.185499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.132019"
                                 y3="2.888817"
                                 z3="0.850359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.612053"
                                 y3="2.482149"
                                 z3="-0.815959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.089596"
                                 y3="3.36811"
                                 z3="-0.511735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.564949 0.000000 1.521043 2.562935 0.000000 2.563013 1.521048 3.913495 0.000000 2.553891 3.394328 1.416587 4.744873 0.000000 3.395197 2.553845 4.745415 1.416631 5.277122 0.000000 2.552931 3.409277 1.417410 4.745620 2.437358 5.808458 0.000000 3.404093 2.552861 4.741804 1.417446 5.804958 2.437422 5.264261 0.000000 3.864268 4.636661 2.471326 6.066360 1.417260 6.647680 2.834658 7.072929 0.000000 4.633413 3.864041 6.063712 2.471297 6.644948 1.417228 7.073086 2.834624 8.032172 0.000000 3.863020 4.644577 2.471539 6.064223 2.835052 7.080649 1.416425 6.627026 2.473576 8.392869 0.000000 4.639749 3.862905 6.060416 2.471545 7.077081 2.835098 6.626244 1.416376 8.392140 2.473560 8.007568 0.000000 4.352721 5.129600 2.832138 6.608361 2.436027 7.421024 2.435816 7.404834 1.416997 8.794807 1.417865 8.780375 0.000000 5.123085 4.352416 6.603091 2.832095 7.416081 2.436022 7.402439 2.435738 8.792744 1.416995 8.778930 1.417839 9.380576 0.000000 5.105384 5.789639 3.863014 7.154439 2.553207 7.518125 4.354506 8.289811 1.520130 8.888627 3.865592 9.559133 2.553995 9.803598 0.000000 5.785470 5.105739 7.151079 3.863402 7.514903 2.553658 8.288956 4.354582 8.888123 1.520109 9.559101 3.865264 9.804981 2.553536 9.551950 0.000000 5.104024 5.788400 3.863992 7.139124 4.354892 8.284492 2.553512 7.479701 3.864823 9.543835 1.520003 8.843062 2.553809 9.770265 5.106002 10.800066 0.000000 5.797799 5.104920 7.147198 3.864289 8.290977 4.354971 7.490223 2.553857 9.551643 3.864561 8.852674 1.520072 9.780115 2.553518 10.807553 5.104739 9.491425 0.000000 1.106873 2.182354 2.172257 2.781149 2.714798 3.150812 3.413415 3.791884 4.110234 4.326347 4.608946 4.820040 4.862926 5.016903 5.127025 5.270312 5.944142 6.092507 0.000000 1.106793 2.181913 2.170549 2.770622 3.418598 3.764282 2.702248 3.155093 4.610795 4.791844 4.100324 4.322370 4.858998 4.998780 5.943584 6.055418 5.120158 5.278394 1.777976 0.000000 2.182443 1.106887 2.781393 2.171893 3.149860 2.713725 3.798620 3.415023 4.331381 4.110656 4.826831 4.610228 5.026301 4.864521 5.276982 5.128767 6.081466 5.941613 2.519168 3.086229 0.000000 2.181999 1.106817 2.770416 2.170761 3.762903 3.418394 3.162657 2.704910 4.795700 4.611906 4.329204 4.102555 5.007460 4.861392 6.060740 5.945611 5.264499 5.118360 3.086231 2.526122 1.777994 0.000000 2.753295 3.457107 2.175972 4.616095 1.098662 4.850934 3.432655 5.835601 2.177566 6.187540 3.933707 6.997051 3.432297 7.124439 2.753964 6.874904 5.453551 8.325731 2.510698 3.742595 3.011624 4.088156 0.000000 3.459224 2.753238 4.617591 2.175999 4.851839 1.098630 5.839792 3.432706 6.191131 2.177551 7.001245 3.933726 7.130122 3.432282 6.879015 2.754795 8.320010 5.453575 3.014810 4.090898 2.508899 3.741827 4.241557 0.000000 2.750908 3.483215 2.176341 4.617276 3.432233 5.832108 1.098543 4.837143 3.933170 6.981078 2.176802 6.160942 3.432213 7.098748 5.452923 8.308656 2.755107 6.842397 3.730626 2.489041 4.134809 3.052205 4.338610 6.065551 0.000000 3.474075 2.750840 4.610264 2.176409 5.826249 3.432329 4.834206 1.098529 6.979018 3.933152 6.159511 2.176688 7.099376 3.432110 8.308119 5.453090 6.828547 2.755482 4.124022 3.037779 3.733696 2.493914 6.059270 4.338724 4.229418 0.000000 5.450820 6.188195 3.930260 7.680522 3.431153 8.486387 3.430858 8.467568 2.175789 9.869562 2.176561 9.852539 1.098125 10.465855 2.753405 10.858669 2.752835 10.828573 5.941409 5.937223 6.032271 6.012488 4.339144 8.161391 4.339040 8.125807 0.000000 6.178563 5.450435 7.672467 3.930253 8.478923 3.431111 8.462224 3.430875 9.865021 2.175730 9.848468 2.176664 10.463281 1.098169 10.854826 2.752547 10.817039 2.752507 6.018496 5.999473 5.943990 5.940654 8.153186 4.339067 8.121809 4.339045 11.551210 0.000000 5.984758 6.591438 4.640018 8.015830 3.452874 8.453875 4.873578 9.106636 2.181738 9.844769 4.094596 10.418239 2.685468 10.728391 1.104037 10.541380 5.094469 11.624950 6.120882 6.784376 6.070075 6.724229 3.792238 7.836059 5.953300 9.044136 2.444908 11.794676 0.000000 5.182159 5.644692 4.149137 6.932012 2.765224 7.134441 4.878274 8.169834 2.182503 8.488506 4.598607 9.387502 3.392394 9.506761 1.105126 9.032271 5.912830 10.713420 5.103525 6.144733 4.953211 6.008457 2.598094 6.386080 5.958411 8.305336 3.689829 10.540147 1.787048 0.000000 5.462971 6.349806 4.303448 7.627858 3.010259 7.904360 4.850491 8.766150 2.179735 9.221191 4.410558 9.980024 3.155955 10.161743 1.107558 9.807639 5.629552 11.238455 5.315761 6.231509 5.908539 6.733577 3.058836 7.238868 5.924814 8.829721 3.309075 11.181464 1.782276 1.780149 0.000000 6.566169 5.976037 7.991452 4.634999 8.428416 3.447176 9.086047 4.872177 9.821985 2.181556 10.398465 4.098318 10.708417 2.691212 10.517923 1.104151 11.601286 5.104304 6.036172 6.696137 6.115813 6.782292 7.808621 3.783210 9.025996 5.951305 11.776777 2.455959 11.526868 10.035519 10.722440 0.000000 5.632997 5.165912 6.916087 4.139603 7.113300 2.752956 8.157123 4.876505 8.467033 2.182898 9.372366 4.605498 9.488489 3.401570 9.007244 1.104945 10.695438 5.929615 4.941856 6.004080 5.079124 6.129271 6.362397 2.574347 8.297340 5.955466 10.522095 3.704115 10.029490 8.461712 9.172030 1.787276 0.000000 6.375390 5.490408 7.659334 4.320039 7.942818 3.030386 8.797718 4.853971 9.265448 2.179441 10.015917 4.398128 10.205431 3.138816 9.857744 1.107633 11.259428 5.597423 5.934975 6.750819 5.352380 6.256504 7.279167 3.094438 8.857712 5.930428 11.230253 3.280612 10.801018 9.245103 10.191542 1.781907 1.780323 0.000000 5.150789 5.916821 4.125091 7.129941 4.875673 8.340877 2.730329 7.288998 4.616264 9.511346 2.181992 8.589114 3.418807 9.599735 5.943122 10.827225 1.104655 9.100456 6.015616 4.927774 6.395024 5.372510 5.954315 8.499405 2.531155 6.554780 3.733021 10.605151 6.041643 6.752902 6.365523 11.550508 10.772322 11.359994 0.000000 5.968534 6.745943 4.627754 8.127710 4.874307 9.215818 3.435260 8.527901 4.109282 10.498289 2.182429 9.890183 2.708675 10.780067 5.118796 11.707124 1.104358 10.559986 6.712113 6.025539 6.962874 6.289206 5.953263 9.177879 3.762574 7.905338 2.488265 11.830015 4.931704 6.039862 5.545123 12.519538 11.536505 12.173909 1.787402 0.000000 5.508152 5.909508 4.344381 7.260555 4.853800 8.457638 3.065119 7.547549 4.374749 9.716547 2.179399 8.922863 3.104780 9.901783 5.573130 11.006822 1.107759 9.521038 6.440169 5.571611 6.154236 5.222401 5.931233 8.526001 3.157790 6.837665 3.222167 10.951372 5.463923 6.267581 6.252991 11.835950 10.982069 11.379390 1.780829 1.781170 0.000000 6.446413 5.544541 7.724499 4.354191 8.850408 4.852365 8.012956 3.078739 10.067287 4.361348 9.325295 2.179163 10.259233 3.090151 11.317001 5.540301 9.903868 1.107729 6.824752 6.014776 6.294114 5.418811 8.905178 5.928692 7.359501 3.179817 11.280944 3.198425 12.083370 11.179730 11.831839 5.571067 6.462389 5.835928 9.553799 10.994944 9.813435 0.000000 6.529646 5.953964 7.940597 4.623455 9.054343 4.874319 8.345682 3.429761 10.356665 4.114421 9.732094 2.181999 10.639571 2.714815 11.581141 5.131786 10.398286 1.104442 6.685792 5.975325 6.771302 6.086566 9.019371 5.953676 7.706588 3.754469 11.703329 2.500303 12.444440 11.476291 11.941878 4.893885 5.974156 5.691716 9.967291 11.448091 10.490451 1.781131 0.000000 5.641196 5.133099 6.892163 4.120874 8.142700 4.876932 7.050825 2.723756 9.337766 4.622579 8.386148 2.182559 9.424162 3.425335 10.676519 5.957153 8.891916 1.104574 6.058162 4.958174 6.090493 5.011382 8.309600 5.956066 6.285962 2.518712 10.447824 3.743006 11.456085 10.694138 11.096758 6.004521 6.681752 6.521721 8.403084 9.953128 8.938276 1.780918 1.787555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22</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="C"
                                 id="a1"
                                 x3="-0.409791"
                                 y3="-0.022912"
                                 z3="-0.665064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.409973"
                                 y3="-0.018214"
                                 z3="0.66799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.910834"
                                 y3="-0.012863"
                                 z3="-0.419421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.911044"
                                 y3="-0.010331"
                                 z3="0.422412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.625509"
                                 y3="-1.224819"
                                 z3="-0.254735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.62561"
                                 y3="-1.223817"
                                 z3="0.268495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.615721"
                                 y3="1.211908"
                                 z3="-0.309328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.614136"
                                 y3="1.213469"
                                 z3="0.291531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.017169"
                                 y3="-1.230857"
                                 z3="0.013358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.014966"
                                 y3="-1.232181"
                                 z3="-0.011068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.004821"
                                 y3="1.242233"
                                 z3="-0.034119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.002607"
                                 y3="1.24123"
                                 z3="0.013145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.690485"
                                 y3="0.011139"
                                 z3="0.12277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.686369"
                                 y3="0.008822"
                                 z3="-0.141476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.77524"
                                 y3="-2.541296"
                                 z3="0.15074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.772054"
                                 y3="-2.543269"
                                 z3="-0.14743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.740345"
                                 y3="2.564436"
                                 z3="0.11146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.748845"
                                 y3="2.561142"
                                 z3="-0.094447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.11835"
                                 y3="-0.916668"
                                 z3="-1.249384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.110562"
                                 y3="0.86126"
                                 z3="-1.259784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.11877"
                                 y3="-0.907932"
                                 z3="1.258584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.110697"
                                 y3="0.870042"
                                 z3="1.256614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.090413"
                                 y3="-2.180128"
                                 z3="-0.34482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.090735"
                                 y3="-2.178227"
                                 z3="0.368483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.07268"
                                 y3="2.157314"
                                 z3="-0.443902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.069703"
                                 y3="2.16025"
                                 z3="0.409699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.76886"
                                 y3="0.020317"
                                 z3="0.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.76139"
                                 y3="0.016049"
                                 z3="-0.365646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.736167"
                                 y3="-2.399803"
                                 z3="0.67562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.188172"
                                 y3="-3.292022"
                                 z3="0.710261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.001324"
                                 y3="-2.977678"
                                 z3="-0.841803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.705583"
                                 y3="-2.413199"
                                 z3="-0.722542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.162677"
                                 y3="-3.312758"
                                 z3="-0.654824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.049564"
                                 y3="-2.948629"
                                 z3="0.845306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.306945"
                                 y3="3.34274"
                                 z3="-0.54174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.810581"
                                 y3="2.463181"
                                 z3="-0.141417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.682646"
                                 y3="2.940396"
                                 z3="1.151872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.127264"
                                 y3="2.886575"
                                 z3="0.894469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.620337"
                                 y3="2.479733"
                                 z3="-0.767994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.095848"
                                 y3="3.366262"
                                 z3="-0.475841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C18H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1925999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8192874 0.1565530 0.1337897</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= 11628 NPrTT= 58414 LenC2= 9913 LenP2D= 31275.</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= 224 RedAO= T EigKep= 7.81D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40.</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">-697.797309103343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.940838595425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143529492082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.162980120634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222141525209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.162809050199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000171070435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163617768179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000808717980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163698005077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080236898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163708536534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010531457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163734841465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026304931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735379442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000537978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735338303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735417310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735418243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735418485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735418568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.163735418554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-698.163735419</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">6.943033172224e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.950499850331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392276582296e+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=323400022.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172222 IEndB=      172222 NGot=   939524096 MDV=   621819275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819275 LenY=   621768658</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=  25200 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523468 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=323239512.</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= 25200 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.03D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.98D+01 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.16D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.15D-05 4.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.56D-09 5.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.41D-13 4.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.16D-16 3.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 548 with 123 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 197.11 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">263.268 0.086 218.221 -15.435 0.529 109.855</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">417.922 0.074 416.476 -40.751 0.554 179.436</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">PT2720.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T12:28:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.90672 -9.90666 -9.90665 -9.90659 -9.90355 -9.90350 -9.89327 -9.89316 -9.88970 -9.88970 -9.88943 -9.88940 -9.88936 -9.88930 -9.88686 -9.88683 -9.88680 -9.88678 -0.77538 -0.77145 -0.72046 -0.69991 -0.69983 -0.68876 -0.64386 -0.61904 -0.61272 -0.60694 -0.60619 -0.57052 -0.50977 -0.50812 -0.50717 -0.49771 -0.43883 -0.43735 -0.42730 -0.41524 -0.39376 -0.37456 -0.37088 -0.37016 -0.36983 -0.36115 -0.36092 -0.35977 -0.35000 -0.34875 -0.34848 -0.34419 -0.34357 -0.33116 -0.32871 -0.31732 -0.29862 -0.29657 -0.28782 -0.28677 -0.28275 -0.27935 -0.27394 -0.20948 -0.20341 -0.20291 -0.19926</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.03158 -0.02591 -0.02524 -0.01904 0.08138 0.08516 0.08909 0.09769 0.09927 0.10157 0.10859 0.10964 0.12109 0.12353 0.13301 0.14522 0.14823 0.15488 0.15658 0.15837 0.15929 0.16008 0.16687 0.16911 0.17182 0.17404 0.17553 0.17870 0.18217 0.18448 0.19026 0.19432 0.20184 0.21408 0.22139 0.22690 0.23720 0.24724 0.25127 0.25575 0.26251 0.26385 0.26455 0.27721 0.27805 0.28474 0.29145 0.29875 0.29945 0.31699 0.31856 0.32121 0.32214 0.32552 0.33096 0.34363 0.34938 0.35771 0.36896 0.37634 0.37866 0.38208 0.38747 0.39725 0.40244 0.41566 0.42337 0.42620 0.42712 0.43320 0.43897 0.44213 0.44983 0.45255 0.45874 0.46113 0.46588 0.47615 0.48667 0.49687 0.50826 0.52729 0.53253 0.55583 0.56353 0.59506 0.60607 0.61785 0.62083 0.64770 0.65864 0.66161 0.66409 0.66733 0.67831 0.69530 0.77875 0.78060 0.78897 0.81527 0.82499 0.82603 0.86674 0.89624 0.90092 0.90449 0.91181 0.93785 0.96185 0.96936 0.97672 0.99141 0.99495 1.02111 1.02901 1.05709 1.05982 1.06766 1.07739 1.08382 1.08977 1.09248 1.09781 1.10986 1.11135 1.12755 1.13387 1.16557 1.23763 1.24093 1.25319 1.27347 1.27487 1.29098 1.30569 1.32653 1.34237 1.34969 1.39833 1.42757 1.50942 22.30800 22.37239 22.55191 22.55799 22.55942 22.57653 22.63481 22.63600 22.64743 22.64995 22.67643 22.68985 22.70949 22.71360 22.71711 22.72069 22.80565 22.81695</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.593914 -0.593798 0.545002 0.544028 -0.574763 -0.578482 -0.587778 -0.590262 0.464903 0.464668 0.465679 0.465848 -0.588014 -0.581030 -0.819972 -0.820027 -0.819573 -0.819991 0.220928 0.221248 0.220774 0.221171 0.236219 0.236347 0.236807 0.236893 0.234086 0.234273 0.222634 0.223899 0.233160 0.222648 0.223733 0.233257 0.223706 0.222950 0.233001 0.233678 0.222912 0.223148</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.151738 -0.151853 0.545002 0.544028 -0.338544 -0.342134 -0.350971 -0.353369 0.464903 0.464668 0.465679 0.465848 -0.353928 -0.346757 -0.140278 -0.140389 -0.139915 -0.140252</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.58763300e-02 -6.80311217e-03 4.64501367e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63267973e+02 8.62373806e-02 2.18220876e+02 -1.54345621e+01 5.29490717e-01 1.09855153e+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">-39.9432 -27.8519 -8.3709 -0.0008 -0.0007 0.0004 5.6169 11.7842 12.5861</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">-39.4928 -27.7397 12.3878 22.7404 33.7761 38.3916 41.8080 48.1215 95.6917 183.5525 193.0467 215.9080 216.7685 219.4532 246.8059 263.5405 277.7818 287.5124 289.9338 440.1782 457.9277 505.1966 506.5860 509.2873 509.6712 519.9369 523.3196 543.1096 569.8650 586.1745 668.8393 712.7405 730.3736 790.2402 859.2063 864.9534 897.0293 898.8191 899.3338 907.7847 926.3739 928.9064 943.8190 944.8534 989.3717 989.8160 998.8435 1015.2522 1015.7776 1016.8411 1021.8753 1026.5772 1045.0704 1046.2025 1049.0898 1049.4736 1136.7407 1173.8432 1174.2527 1177.2082 1178.6793 1265.8769 1269.1898 1295.8293 1299.1736 1308.3277 1321.9084 1331.1871 1375.6954 1376.9471 1395.1263 1395.3970 1396.1890 1396.4709 1431.7156 1432.0306 1447.1862 1447.7788 1471.4669 1472.5259 1473.0257 1473.2984 1473.4941 1479.7794 1480.4200 1485.8149 1486.1203 1488.3372 1611.2599 1612.3264 1614.1375 1614.3807 2972.1246 2972.2434 2972.7580 2973.2809 2984.4568 2993.0106 3032.1789 3052.9316 3053.0781 3053.1882 3053.3896 3058.9991 3080.8008 3081.5439 3081.6921 3082.2979 3102.8742 3103.6046 3105.7123 3106.0453 3112.2201 3112.5292</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">1.0287 1.0222 3.3686 3.2932 1.0330 1.0905 2.6394 4.0137 4.7019 3.4730 3.0414 3.0751 3.0600 3.4048 1.9727 2.5175 2.8345 2.8838 3.4631 2.3822 2.4130 4.5564 4.6250 5.0730 4.6387 3.1710 3.2287 4.3194 4.5511 3.6648 3.3679 2.0969 2.3768 1.1975 1.5400 1.4226 1.4186 1.3167 1.3566 1.4160 2.7430 2.5289 2.7456 2.4004 6.1891 6.2310 3.4328 1.6042 1.5052 1.7480 1.7087 2.0637 1.5392 1.5439 1.5907 1.5944 1.1861 1.4256 1.4241 1.4076 1.3945 1.2909 1.2305 1.2304 1.1968 2.2202 6.6709 2.1537 6.7306 6.7867 1.2261 1.2316 1.2478 1.2470 2.1092 2.0986 2.3074 2.2196 1.0531 1.0553 1.0770 1.0628 1.0861 1.2272 1.2293 1.3073 1.2973 1.1019 6.0264 5.9621 6.0119 5.9965 1.0383 1.0384 1.0382 1.0382 1.0590 1.0598 1.1012 1.0954 1.0951 1.0953 1.0956 1.1049 1.0997 1.0997 1.0995 1.0993 1.0909 1.0910 1.0911 1.0911 1.0921 1.0920</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0009 0.0005 0.0003 0.0010 0.0007 0.0009 0.0027 0.0055 0.0254 0.0689 0.0668 0.0845 0.0847 0.0966 0.0708 0.1030 0.1289 0.1405 0.1715 0.2719 0.2981 0.6852 0.6993 0.7753 0.7099 0.5051 0.5210 0.7507 0.8708 0.7419 0.8877 0.6276 0.7470 0.4406 0.6698 0.6271 0.6726 0.6267 0.6465 0.6875 1.3869 1.2857 1.4410 1.2626 3.5694 3.5968 2.0179 0.9742 0.9151 1.0649 1.0513 1.2814 0.9905 0.9957 1.0315 1.0346 0.9030 1.1574 1.1570 1.1493 1.1415 1.2188 1.1678 1.2173 1.1902 2.2391 6.8681 2.2486 7.5050 7.5813 1.4061 1.4129 1.4331 1.4328 2.5473 2.5357 2.8473 2.7411 1.3434 1.3482 1.3768 1.3593 1.3894 1.5833 1.5873 1.7004 1.6882 1.4381 9.2180 9.1318 9.2287 9.2079 5.4038 5.4050 5.4059 5.4074 5.5577 5.5933 5.9653 6.0154 6.0143 6.0160 6.0184 6.0919 6.1497 6.1524 6.1521 6.1535 6.1882 6.1915 6.2007 6.2021 6.2323 6.2333</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.3417 0.3821 0.0166 0.0349 0.6275 0.3418 0.0968 0.6799 0.0009 0.0058 10.4634 0.0161 0.0342 0.0050 0.0110 1.3062 0.0944 1.6619 3.8362 0.0043 0.1372 0.3140 0.5167 2.0866 1.5869 0.3046 0.2107 0.0087 0.3371 0.5878 0.0452 36.0211 0.0354 0.2010 0.6283 51.2614 0.0210 0.0783 0.1156 5.3787 0.1720 2.4404 3.1633 0.8139 0.1889 0.1631 0.0246 2.0007 4.8722 6.6494 0.0459 0.2536 4.6568 2.3352 18.0814 37.7355 0.8260 0.4741 1.0187 0.2608 0.7107 8.1452 0.2381 0.5681 0.0302 0.1059 0.4379 0.0558 0.0683 0.5598 14.0244 19.2292 7.4616 5.3915 0.0111 0.5418 2.0761 0.0679 8.2119 21.2174 1.3819 14.3673 6.3471 15.4109 7.0020 59.9415 6.7192 9.5041 84.2773 0.0859 57.0714 12.2298 32.8652 70.9422 28.6819 26.7365 0.0157 63.3765 0.0098 5.9831 7.8860 37.6241 42.8811 23.9045 15.0759 13.0100 21.4880 20.7699 2.1366 49.8833 57.0964 2.3415 8.9499 6.0432</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.06 -0.03 -0.09 -0.05 -0.03 0.09 0.07 0.05 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.47 0.28 0.09 0.33 -0.16 0.43 0.17 -0.13 -0.53 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 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                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1925999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22/c1-13-7-14(2)10-17(9-13)5-6-18-11-15(3)8-16(4)12-18/h7-12H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,17,16,18,1,2,13,14,5,7,6,8,9,11,10,12,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40CCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s9;s10;s11;s12;s1;s1;s2;s2;s5;s6;s7;s8;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
