<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.5084"
                        y3="-0.5165"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.4915"
                        y3="-0.4867"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1811"
                        y3="0.2599"
                        z3="0.0006"/>
                  <atom elementType="C" id="a4" x3="1.1951" y3="0.2509" z3="0.0006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0088"
                        y3="-0.4537"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3228"
                        y3="-0.1517"
                        z3="-1.2601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.3260"
                        y3="-0.1490"
                        z3="1.2571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3343"
                        y3="-2.0521"
                        z3="0.0019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3435"
                        y3="-0.1340"
                        z3="1.2584"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3429"
                        y3="-0.1334"
                        z3="-1.2588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3759"
                        y3="-2.0473"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2290"
                        y3="1.6316"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1868"
                        y3="1.6458"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0254"
                        y3="2.3361"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0010"
                        y3="-1.5317"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.2561"
                        y3="-0.7252"
                        z3="-1.3062"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.5997"
                        y3="0.9078"
                        z3="-1.2868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.7549"
                        y3="-0.3667"
                        z3="-2.1730"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.6036"
                        y3="0.9104"
                        z3="1.2807"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.2592"
                        y3="-0.7228"
                        z3="1.3023"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7602"
                        y3="-0.3617"
                        z3="2.1719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3111"
                        y3="-2.5522"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8044"
                        y3="-2.4082"
                        z3="-0.8896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8055"
                        y3="-2.4059"
                        z3="0.8949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2840"
                        y3="-0.6969"
                        z3="1.2738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6033"
                        y3="0.9298"
                        z3="1.2917"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7951"
                        y3="-0.3694"
                        z3="2.1782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6030"
                        y3="0.9303"
                        z3="-1.2916"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2833"
                        y3="-0.6965"
                        z3="-1.2751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7938"
                        y3="-0.3681"
                        z3="-2.1784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.3680"
                        y3="-2.5152"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8523"
                        y3="-2.4131"
                        z3="0.8906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.8517"
                        y3="-2.4125"
                        z3="-0.8914"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1591"
                        y3="2.1894"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.1090"
                        y3="2.2196"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.0318"
                        y3="3.4222"
                        z3="-0.0006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.14979999999997</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/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/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-21050.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=000136810.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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="36">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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 6 7 8 4 9 10 11 5 12 5 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 14 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5377 1.544 1.544 1.5454 1.4915 1.5601 1.5602 1.5649 1.3724 1.3725 1.3949 1.3949 1.078 1.0964 1.0954 1.0964 1.0954 1.0964 1.0965 1.0974 1.0965 1.0965 1.0962 1.0956 1.0964 1.0955 1.0962 1.0965 1.0969 1.0964 1.0963 1.3946 1.0845 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 6 6 7 4 4 4 9 9 10 1 1 5 2 2 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 3 3 14 4 4 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 8 7 8 8 9 10 11 10 11 11 5 12 12 5 13 13 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 14 35 35 13 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.6557 109.665 113.857 109.2035 107.1721 107.1632 111.2567 111.2625 115.4018 107.5526 105.43 105.4191 118.345 118.3254 123.3296 120.0229 119.9791 119.998 118.3314 121.7442 119.9244 111.0833 112.442 111.0964 106.8416 107.6578 107.4757 112.4524 111.0814 111.0946 106.8309 107.4818 107.6551 110.6431 112.0906 112.0862 106.389 106.3936 108.9232 111.3336 111.9344 110.7924 107.1414 107.8841 107.5523 111.9364 111.3341 110.7883 107.1355 107.5547 107.8894 111.0134 111.5772 111.5796 106.8577 106.8581 108.7232 118.3416 122.9519 118.7064 120.0007 121.5493 118.45 119.9986 120.004 119.9974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">6 6 7 7 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 1 1 12 12 1 1 5 5 2 2 13 13 2 2 5 5 3 3 34 34 4 4 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 12 12 12 12 5 5 5 5 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 12 5 12 5 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 13 5 13 5 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 15 4 15 14 34 14 34 3 15 3 15 14 35 14 35 13 36 13 36 12 36 12 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-119.9578 60.0046 120.138 -59.8996 0.0925 -179.9452 177.5692 -62.7484 57.7552 -62.2451 57.4373 177.941 53.5207 173.2031 -66.2932 62.7789 -177.5467 -57.7386 -57.4012 62.2733 -177.9186 -173.1727 -53.4982 66.3099 179.9666 -61.4585 61.3888 -58.5929 59.982 -177.1707 58.5207 177.0956 -60.0572 -120.0406 60.0002 120.0512 -59.9079 0.0102 -179.9489 178.3814 -61.7257 58.3184 -59.5344 60.3585 -179.5974 52.5883 172.4812 -67.4746 61.7429 -178.37 -58.3029 -60.3377 59.5493 179.6165 -172.4678 -52.5808 67.4864 179.9959 -60.9276 60.9172 -56.8136 62.2629 -175.8923 56.8061 175.8826 -62.2726 179.9564 -0.0276 -0.004 -179.988 -179.9564 0.0229 0.004 179.9833 -179.9596 0.0247 -0.0005 179.9838 179.9639 -0.0312 0.0047 -179.9904 0.0005 179.9998 -179.9797 0.0196 -0.0047 179.9959 179.9905 -0.0088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7784 LenP2D= 25996.</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= 184 RedAO= T EigKep= 5.19D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 5 out of a maximum of 202</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="102">0.00230 0.00230 0.00230 0.00230 0.00230 0.00267 0.00288 0.00878 0.01525 0.01640 0.02156 0.02156 0.02158 0.02208 0.02294 0.02320 0.02416 0.04656 0.04899 0.05033 0.05252 0.05281 0.05351 0.05378 0.05392 0.05392 0.05395 0.05501 0.05509 0.05510 0.05511 0.05570 0.05570 0.05621 0.06442 0.14702 0.14968 0.15185 0.15239 0.15308 0.15699 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16171 0.16408 0.21679 0.22035 0.23263 0.24953 0.25299 0.26515 0.26806 0.27180 0.27917 0.28166 0.28772 0.30754 0.33194 0.33890 0.34002 0.34045 0.34072 0.34076 0.34077 0.34081 0.34082 0.34082 0.34087 0.34093 0.34098 0.34106 0.34177 0.34181 0.34194 0.34241 0.34679 0.35234 0.35297 0.35449 0.37529 0.42669 0.43538 0.46391 0.46540 0.49412 0.51823</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.25594932D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083967 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.92952 2.94558 2.94556 2.92893 2.92839 2.94610 2.94610 2.92902 2.68116 2.68297 2.68132 2.68292 2.06360 2.09125 2.08724 2.08906 2.08724 2.09125 2.08906 2.08938 2.08964 2.08964 2.09113 2.08719 2.08904 2.08719 2.09113 2.08904 2.08934 2.08961 2.08961 2.66544 2.07203 2.66543 2.07212 2.07170 1.90821 1.90824 1.96525 1.90620 1.88757 1.88755 1.90822 1.90825 1.96594 1.90562 1.88747 1.88746 2.13816 2.08929 2.05574 2.13831 2.08925 2.05562 2.14230 2.07037 2.07052 1.92418 1.94863 1.93379 1.88330 1.89054 1.88144 1.94864 1.92418 1.93379 1.88330 1.88143 1.89054 1.91250 1.95015 1.95014 1.87851 1.87851 1.89125 1.92387 1.94832 1.93367 1.88375 1.89084 1.88148 1.94833 1.92387 1.93367 1.88375 1.88148 1.89083 1.91258 1.95005 1.95005 1.87856 1.87857 1.89127 2.10495 2.09794 2.08029 2.10506 2.09773 2.08039 2.10270 2.09021 2.09028 -2.09835 1.04326 2.09878 -1.04279 0.00022 -3.14135 -3.12380 -1.03059 1.06674 -1.03649 1.05672 -3.12913 1.01388 3.10708 -1.07877 1.03034 3.12355 -1.06699 -1.05695 1.03626 3.12890 -3.10733 -1.01412 1.07853 3.14159 -1.06116 1.06116 -1.03117 1.04926 -3.11160 1.03114 3.11158 -1.04928 -2.09882 1.04273 2.09900 -1.04263 0.00008 -3.14155 -3.12305 -1.02969 1.06740 -1.03607 1.05729 -3.12880 1.01382 3.10718 -1.07891 1.02970 3.12306 -1.06740 -1.05726 1.03609 3.12882 -3.10716 -1.01381 1.07892 -3.14159 -1.06111 1.06111 -1.03078 1.04970 -3.11127 1.03075 3.11123 -1.04973 3.14158 -0.00001 -0.00003 3.14156 -3.14158 0.00003 0.00004 -3.14154 3.14156 -0.00003 0.00001 -3.14159 -3.14154 0.00003 0.00002 3.14159 -0.00001 3.14159 3.14156 -0.00002 -0.00002 3.14157 -3.14158 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00028 0.00003 0.00003 0.00014 -0.00006 -0.00004 -0.00004 0.00008 -0.00001 -0.00014 -0.00005 -0.00010 -0.00004 -0.00004 0.00005 0.00002 0.00005 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00005 0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00003 0.00003 0.00015 -0.00001 0.00013 -0.00002 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00016 0.00018 -0.00008 -0.00012 0.00020 -0.00019 0.00011 0.00008 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00007 0.00004 0.00003 -0.00011 0.00007 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00007 -0.00007 -0.00007 0.00003 -0.00040 0.00009 0.00009 0.00014 0.00005 0.00003 0.00016 0.00006 0.00004 0.00005 0.00008 0.00004 0.00008 0.00005 0.00004 0.00005 0.00004 0.00004 0.00000 0.00007 0.00005 0.00007 0.00000 0.00005 0.00000 0.00005 0.00005 0.00011 0.00002 0.00005 0.00004 0.00004 -0.00017 -0.00016 -0.00003 0.00009 0.00014 0.00014 0.00000 0.00000 0.00003 -0.00008 0.00002 0.00002 0.00001 -0.00010 0.00009 0.00002 0.00001 -0.00002 -0.00007 0.00012 -0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00007 0.00002 0.00002 0.00004 0.00004 -0.00006 -0.00011 -0.00005 0.00003 0.00007 0.00008 0.00000 -0.00005 -0.00011 0.00003 0.00007 0.00000 0.00008 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00005 -0.00002 0.00003 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00005 0.00000 -0.00005 -0.00006 0.00004 0.00003 0.00000 -0.00002 0.00047 0.00044 0.00044 0.00022 0.00019 0.00020 0.00052 0.00049 0.00049 -0.00044 -0.00047 -0.00044 -0.00019 -0.00022 -0.00019 -0.00049 -0.00052 -0.00049 -0.00001 0.00001 -0.00003 -0.00014 -0.00013 -0.00017 0.00012 0.00014 0.00010 -0.00004 -0.00004 0.00005 0.00005 0.00001 0.00000 0.00044 0.00042 0.00040 0.00040 0.00038 0.00036 0.00039 0.00037 0.00035 -0.00042 -0.00044 -0.00040 -0.00038 -0.00040 -0.00036 -0.00037 -0.00039 -0.00035 0.00000 0.00003 -0.00004 0.00003 0.00007 0.00000 -0.00004 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00096 0.00025 0.00027 0.00040 0.00037 -0.00020 -0.00020 0.00013 -0.00013 -0.00034 -0.00031 -0.00030 -0.00020 -0.00020 0.00000 -0.00001 0.00000 -0.00020 -0.00001 -0.00015 -0.00002 -0.00002 -0.00007 0.00002 0.00000 0.00002 -0.00007 0.00000 -0.00005 0.00001 0.00000 0.00020 -0.00007 0.00025 -0.00013 -0.00004 -0.00015 -0.00014 0.00049 -0.00034 0.00006 0.00007 -0.00024 -0.00025 -0.00019 0.00027 0.00022 0.00022 -0.00020 -0.00041 0.00061 -0.00038 -0.00046 0.00084 -0.00076 0.00035 0.00041 -0.00015 0.00011 0.00013 -0.00002 -0.00006 -0.00002 0.00012 -0.00014 0.00013 -0.00003 -0.00002 -0.00007 -0.00006 0.00030 0.00030 -0.00035 -0.00034 0.00010 0.00025 0.00033 0.00019 -0.00042 -0.00035 -0.00004 0.00033 0.00025 0.00019 -0.00042 -0.00004 -0.00035 0.00019 0.00030 0.00030 -0.00044 -0.00044 0.00003 -0.00028 0.00021 0.00007 -0.00051 0.00042 0.00008 0.00009 -0.00004 -0.00005 -0.00077 -0.00084 -0.00017 -0.00024 -0.00047 -0.00054 0.00035 0.00030 0.00044 -0.00012 -0.00017 -0.00003 -0.00019 -0.00024 -0.00011 -0.00014 -0.00019 -0.00028 0.00034 0.00029 0.00020 0.00041 0.00037 0.00027 -0.00015 -0.00043 0.00013 0.00002 -0.00026 0.00029 -0.00032 -0.00060 -0.00004 -0.00003 -0.00001 -0.00007 -0.00005 -0.00005 -0.00003 0.00003 -0.00012 0.00019 -0.00026 -0.00040 -0.00010 0.00027 0.00013 0.00043 0.00012 -0.00002 -0.00018 0.00041 0.00026 0.00011 -0.00012 -0.00027 -0.00042 0.00001 -0.00022 0.00024 -0.00027 -0.00050 -0.00004 0.00029 0.00006 0.00052 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00000 -0.00004 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00089 0.00018 0.00020 0.00044 -0.00003 -0.00012 -0.00012 0.00027 -0.00008 -0.00032 -0.00016 -0.00024 -0.00016 -0.00016 0.00008 0.00003 0.00007 -0.00016 0.00003 -0.00010 0.00002 0.00003 -0.00007 0.00010 0.00004 0.00010 -0.00007 0.00005 -0.00006 0.00005 0.00005 0.00030 -0.00006 0.00029 -0.00010 0.00000 -0.00032 -0.00031 0.00046 -0.00025 0.00020 0.00020 -0.00024 -0.00025 -0.00016 0.00019 0.00024 0.00024 -0.00019 -0.00051 0.00070 -0.00036 -0.00046 0.00082 -0.00083 0.00048 0.00036 -0.00015 0.00010 0.00016 -0.00004 -0.00005 -0.00003 0.00011 -0.00014 0.00015 -0.00005 -0.00002 -0.00006 -0.00012 0.00033 0.00033 -0.00031 -0.00030 0.00004 0.00014 0.00028 0.00021 -0.00035 -0.00028 -0.00004 0.00028 0.00014 0.00021 -0.00035 -0.00004 -0.00027 0.00004 0.00030 0.00030 -0.00033 -0.00033 -0.00003 -0.00030 0.00024 0.00006 -0.00044 0.00036 0.00008 0.00005 0.00000 -0.00005 -0.00081 -0.00090 -0.00013 -0.00021 -0.00048 -0.00056 0.00082 0.00074 0.00088 0.00011 0.00003 0.00016 0.00033 0.00025 0.00039 -0.00057 -0.00066 -0.00072 0.00015 0.00007 0.00000 -0.00007 -0.00015 -0.00022 -0.00015 -0.00041 0.00010 -0.00013 -0.00039 0.00013 -0.00020 -0.00046 0.00006 -0.00007 -0.00005 -0.00001 0.00000 -0.00004 -0.00003 0.00047 0.00030 0.00059 0.00014 -0.00003 0.00026 0.00066 0.00050 0.00078 -0.00029 -0.00046 -0.00057 0.00003 -0.00014 -0.00025 -0.00049 -0.00066 -0.00077 0.00000 -0.00019 0.00020 -0.00024 -0.00043 -0.00004 0.00025 0.00006 0.00045 -0.00003 -0.00004 0.00005 0.00004 0.00004 0.00001 -0.00004 -0.00007 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.92863 2.94577 2.94576 2.92937 2.92836 2.94598 2.94598 2.92929 2.68108 2.68266 2.68117 2.68268 2.06344 2.09110 2.08732 2.08908 2.08731 2.09110 2.08908 2.08928 2.08966 2.08966 2.09106 2.08728 2.08909 2.08728 2.09106 2.08909 2.08929 2.08966 2.08966 2.66575 2.07197 2.66573 2.07202 2.07170 1.90789 1.90793 1.96570 1.90595 1.88777 1.88775 1.90798 1.90800 1.96578 1.90581 1.88771 1.88770 2.13797 2.08878 2.05644 2.13795 2.08880 2.05644 2.14146 2.07085 2.07087 1.92403 1.94873 1.93394 1.88326 1.89049 1.88141 1.94875 1.92403 1.93394 1.88325 1.88141 1.89049 1.91238 1.95048 1.95047 1.87820 1.87821 1.89129 1.92401 1.94860 1.93388 1.88340 1.89056 1.88144 1.94861 1.92400 1.93388 1.88340 1.88144 1.89056 1.91262 1.95035 1.95035 1.87823 1.87824 1.89125 2.10465 2.09818 2.08035 2.10462 2.09809 2.08047 2.10275 2.09021 2.09023 -2.09916 1.04237 2.09865 -1.04300 -0.00026 3.14127 -3.12297 -1.02985 1.06762 -1.03638 1.05674 -3.12897 1.01421 3.10733 -1.07838 1.02977 3.12289 -1.06771 -1.05680 1.03632 3.12890 -3.10740 -1.01428 1.07830 3.14144 -1.06158 1.06126 -1.03130 1.04887 -3.11147 1.03095 3.11112 -1.04923 -2.09890 1.04268 2.09899 -1.04263 0.00004 -3.14157 -3.12258 -1.02939 1.06799 -1.03593 1.05726 -3.12854 1.01449 3.10768 -1.07813 1.02941 3.12260 -1.06798 -1.05723 1.03596 3.12857 -3.10765 -1.01446 1.07815 -3.14159 -1.06130 1.06131 -1.03102 1.04927 -3.11131 1.03101 3.11129 -1.04928 3.14155 -0.00005 0.00002 -3.14159 -3.14154 0.00004 0.00000 3.14158 3.14155 -0.00003 -0.00002 3.14159 -3.14157 0.00002 0.00000 3.14159 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001</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">0.000284 0.000049 0.003455 0.000840</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.000956e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 6 7 8 4 9 10 11 5 12 5 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 14 34 14 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.5502 1.5587 1.5587 1.5499 1.5496 1.559 1.559 1.55 1.4188 1.4198 1.4189 1.4197 1.092 1.1066 1.1045 1.1055 1.1045 1.1066 1.1055 1.1057 1.1058 1.1058 1.1066 1.1045 1.1055 1.1045 1.1066 1.1055 1.1056 1.1058 1.1058 1.4105 1.0965 1.4105 1.0965 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 6 6 7 4 4 4 9 9 10 1 1 5 2 2 5 3 3 4 1 1 1 16 16 17 1 1 1 19 19 20 1 1 1 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 3 3 14 4 4 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 7 8 7 8 8 9 10 11 10 11 11 5 12 12 5 13 13 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 14 35 35 13 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.3325 109.334 112.6003 109.217 108.1495 108.1486 109.333 109.3346 112.6402 109.1839 108.1441 108.1437 122.5074 119.7075 117.7851 122.5162 119.7053 117.7785 122.7445 118.6236 118.6319 110.2473 111.6484 110.7978 107.9053 108.3202 107.7985 111.6491 110.2472 110.798 107.9052 107.7981 108.3202 109.5781 111.7354 111.7349 107.6309 107.631 108.3607 110.2295 111.6305 110.7911 107.9311 108.3369 107.8009 111.6311 110.2294 110.791 107.9308 107.8009 108.3367 109.5827 111.7298 111.7296 107.6335 107.6339 108.3619 120.605 120.2033 119.1917 120.6111 120.1912 119.1977 120.4758 119.7601 119.7641</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">6 6 7 7 8 8 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 9 9 10 10 11 11 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 1 1 12 12 1 1 5 5 2 2 13 13 2 2 5 5 3 3 34 34 4 4 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 12 12 12 12 5 5 5 5 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 12 5 12 5 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 13 5 13 5 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 4 15 4 15 14 34 14 34 3 15 3 15 14 35 14 35 13 36 13 36 12 36 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-120.2266 59.7746 120.2515 -59.7474 0.0125 180.0136 -178.9804 -59.0486 61.1198 -59.3863 60.5454 -179.2862 58.0911 178.0228 -61.8088 59.0344 178.9662 -61.134 -60.5587 59.3731 179.2729 -178.0367 -58.1049 61.7949 179.9999 -60.8001 60.8001 -59.0818 60.1182 -178.2816 59.0802 178.2802 -60.1196 -120.2538 59.744 120.2639 -59.7383 0.0047 -179.9974 -178.9377 -58.9972 61.1576 -59.3624 60.5781 -179.2671 58.0879 178.0284 -61.8168 58.9975 178.938 -61.1577 -60.5768 59.3637 179.2681 -178.0273 -58.0868 61.8176 -179.9999 -60.7971 60.797 -59.0593 60.1435 -178.2625 59.0578 178.2606 -60.1454 179.9992 -0.0007 -0.002 -180.0019 -179.999 0.0019 0.0021 180.003 179.9983 -0.0017 0.0004 180.0004 -179.9969 0.0017 0.001 179.9996 -0.0007 179.9997 -180.0017 -0.0013 -0.0009 -180.0013 -179.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.5084"
                                 y3="-0.5165"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.4915"
                                 y3="-0.4867"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.1811"
                                 y3="0.2599"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.1951" y3="0.2509" z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0088"
                                 y3="-0.4537"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.3228"
                                 y3="-0.1517"
                                 z3="-1.2601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3260"
                                 y3="-0.1490"
                                 z3="1.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3343"
                                 y3="-2.0521"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3435"
                                 y3="-0.1340"
                                 z3="1.2584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.3429"
                                 y3="-0.1334"
                                 z3="-1.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3759"
                                 y3="-2.0473"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2290"
                                 y3="1.6316"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1868"
                                 y3="1.6458"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0254"
                                 y3="2.3361"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0010"
                                 y3="-1.5317"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.2561"
                                 y3="-0.7252"
                                 z3="-1.3062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.5997"
                                 y3="0.9078"
                                 z3="-1.2868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.7549"
                                 y3="-0.3667"
                                 z3="-2.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.6036"
                                 y3="0.9104"
                                 z3="1.2807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.2592"
                                 y3="-0.7228"
                                 z3="1.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7602"
                                 y3="-0.3617"
                                 z3="2.1719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3111"
                                 y3="-2.5522"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.8044"
                                 y3="-2.4082"
                                 z3="-0.8896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8055"
                                 y3="-2.4059"
                                 z3="0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.2840"
                                 y3="-0.6969"
                                 z3="1.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.6033"
                                 y3="0.9298"
                                 z3="1.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7951"
                                 y3="-0.3694"
                                 z3="2.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6030"
                                 y3="0.9303"
                                 z3="-1.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.2833"
                                 y3="-0.6965"
                                 z3="-1.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7938"
                                 y3="-0.3681"
                                 z3="-2.1784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.3680"
                                 y3="-2.5152"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.8523"
                                 y3="-2.4131"
                                 z3="0.8906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8517"
                                 y3="-2.4125"
                                 z3="-0.8914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1591"
                                 y3="2.1894"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.1090"
                                 y3="2.2196"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.0318"
                                 y3="3.4222"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.14979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.999989 0.000000 1.537700 3.747720 0.000000 3.782171 1.491545 2.376217 0.000000 2.500389 2.500518 1.372411 1.394932 0.000000 1.543997 5.958705 2.519059 4.707746 3.558640 0.000000 1.544046 5.961346 2.519243 4.709465 3.560154 2.517203 0.000000 1.545439 5.073345 2.583644 4.214318 2.821849 2.486221 2.486119 0.000000 5.997905 1.560087 4.712666 2.519093 3.594639 7.126199 6.669517 6.123342 0.000000 5.997400 1.560218 4.712467 2.519290 3.594903 6.665725 7.127708 6.123837 2.517200 0.000000 5.118568 1.564876 4.239743 2.583798 2.868163 6.136373 6.139769 4.710203 2.486322 2.486246 0.000000 2.500240 4.281275 1.372536 2.789730 2.416064 3.025270 3.024565 3.845951 5.060476 5.059874 5.150690 0.000000 4.281360 2.499960 2.743660 1.394925 2.416063 5.015511 5.016669 5.106135 3.066368 3.065762 3.879813 2.415842 0.000000 3.781880 3.781929 2.376184 2.416129 2.789850 4.318489 4.318621 4.958561 4.362907 4.362104 4.998043 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0949 1.9580 -5.0529 -0.2181 0.0001 -0.0032</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>
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                                 z3="0.897155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.906665"
                                 y3="-2.415746"
                                 z3="-0.896122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.168534"
                                 y3="2.194342"
                                 z3="-0.001071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.159209"
                                 y3="2.212006"
                                 z3="-0.000791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.009791"
                                 y3="3.434182"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.14979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.205661 0.000000 1.550237 3.920018 0.000000 3.920530 1.549640 2.490796 0.000000 2.603899 2.603555 1.418806 1.418896 0.000000 1.558736 6.160738 2.536295 4.840655 3.656321 0.000000 1.558724 6.160972 2.536310 4.840821 3.656514 2.541397 0.000000 1.549925 5.267066 2.579196 4.333265 2.917781 2.517347 2.517322 0.000000 6.161193 1.559009 4.840497 2.536040 3.656437 7.282657 6.825045 6.289800 0.000000 6.161317 1.559007 4.840600 2.536064 3.656533 6.824913 7.282900 6.290062 2.541329 0.000000 5.268054 1.549970 4.333818 2.579336 2.918401 6.290236 6.290593 4.868710 2.517518 2.517512 0.000000 2.569137 4.398279 1.419769 2.848802 2.430388 3.087074 3.086859 3.900864 5.122385 5.122474 5.209813 0.000000 4.398765 2.568561 2.848689 1.419741 2.430356 5.122753 5.122787 5.209328 3.086377 3.086358 3.900871 2.448874 0.000000 3.873202 3.872638 2.458519 2.458564 2.799562 4.399317 4.399186 5.035997 4.398648 4.398685 5.036202 1.410492 1.410486 0.000000 2.796882 2.796919 2.165626 2.165797 1.092009 3.909353 3.909653 2.488149 3.909954 3.910072 2.489183 3.418212 3.418250 3.891570 0.000000 2.201873 7.112411 3.504508 5.845277 4.578663 1.106643 2.777375 2.740234 8.226942 7.822706 7.091600 4.107832 6.196056 5.460564 4.664709 0.000000 2.218083 6.509184 2.792226 5.071192 4.083203 1.104519 2.807308 3.498989 7.548664 7.093741 6.875554 2.794973 5.042848 4.070007 4.578591 1.787794 0.000000 2.208038 5.892088 2.796635 4.701126 3.607101 1.105480 3.514143 2.779159 7.174689 6.352216 5.969684 3.420801 5.073501 4.537232 3.782257 1.793272 1.785640 0.000000 2.218080 6.509257 2.792140 5.071205 4.083259 2.807423 1.104519 3.498979 7.093768 7.548689 6.875755 2.794612 5.042724 4.069717 4.578752 3.144789 2.621133 3.829473 0.000000 2.201861 7.112684 3.504516 5.845454 4.578869 2.777260 1.106644 2.740318 7.822889 8.227216 7.092026 4.107604 6.196079 5.460407 4.665054 2.553255 3.144448 3.794041 1.787793 0.000000 2.208029 5.892613 2.796774 4.701551 3.607530 3.514146 1.105481 2.779017 6.352599 7.175211 5.970377 3.420649 5.073740 4.537215 3.782817 3.794072 3.829441 4.378349 1.785636 1.793273 0.000000 2.184767 6.361883 3.527956 5.434016 4.016328 2.735349 2.735310 1.105652 7.368199 7.368445 5.883593 4.735071 6.262182 5.973035 3.571495 2.491589 3.750844 3.111533 3.750878 2.491659 3.111311 0.000000 2.212333 4.958050 2.863205 4.197424 2.868385 2.776842 3.502596 1.105790 6.171160 5.790483 4.431736 4.211977 5.196349 5.200906 2.266103 3.094476 3.809604 2.580286 4.383293 3.762338 3.809028 1.784898 0.000000 2.212326 4.958235 2.863197 4.197536 2.868541 3.502614 2.776820 1.105789 5.790295 6.171601 4.432083 4.211843 5.196346 5.200801 2.266459 3.762286 4.383291 3.809135 3.809531 3.094635 2.580126 1.784898 1.793287 0.000000 7.112842 2.201836 5.845028 3.503960 4.578649 8.226772 7.822906 7.091212 1.106579 2.776641 2.740068 6.195527 4.106820 5.459634 4.665286 9.150188 8.549970 8.047777 8.149477 8.787215 7.321281 8.153130 6.884066 6.543414 0.000000 6.508835 2.218078 5.070194 2.791416 4.082615 7.547903 7.093134 6.874418 1.104491 2.807060 3.498998 5.041577 2.793550 4.068473 4.578535 8.549420 7.656277 7.476637 7.193670 8.148857 6.665673 7.962497 6.813084 6.459063 1.788013 0.000000 5.892908 2.208187 4.701397 2.796725 3.607549 7.175089 6.352739 5.969558 1.105473 3.514144 2.779283 5.073602 3.420538 4.537033 3.783071 8.048416 7.477805 7.214029 6.666468 7.321304 5.733929 7.000342 6.016316 5.324094 1.793402 1.785639 0.000000 6.508981 2.218084 5.070320 2.791459 4.082725 7.093112 7.548090 6.874686 2.807058 1.104491 3.498997 5.041696 2.793551 4.068538 4.578657 8.148798 7.193757 6.665440 7.656244 8.549624 7.477069 7.962753 6.459326 6.813448 3.143933 2.620551 3.829169 0.000000 7.112944 2.201835 5.845110 3.503977 4.578721 7.822732 8.227032 7.091435 2.776651 1.106580 2.740050 6.195602 4.106812 5.459669 4.665376 8.786976 8.149419 7.320845 8.550018 9.150493 8.048326 8.153342 6.543526 6.884493 2.551912 3.143959 3.793386 1.788010 0.000000 5.893126 2.208184 4.701570 2.796754 3.607709 6.352625 7.175382 5.970030 3.514143 1.105473 2.779280 5.073743 3.420495 4.537080 3.783279 7.321131 6.666397 5.733578 7.477846 8.048736 7.214610 7.000785 5.324541 6.017007 3.793382 3.829163 4.378472 1.785638 1.793401 0.000000 6.362926 2.184853 5.434496 3.527880 4.016876 7.368666 7.369029 5.883824 2.735320 2.735299 1.105633 6.262470 4.734744 5.972925 3.572606 8.153577 7.963598 7.000512 7.963803 8.154022 7.001209 6.859225 5.397710 5.398050 2.491238 3.750792 3.111404 3.750773 2.491203 3.111385 0.000000 4.959307 2.212291 4.198283 2.863501 2.869241 6.171852 5.791288 4.432009 2.777058 3.502764 1.105774 5.197106 4.212143 5.201331 2.267376 6.884793 6.814447 6.016706 6.460609 6.544305 5.325176 5.397701 4.186493 3.783400 3.094565 3.809643 2.580492 4.383242 3.761984 3.809303 1.784900 0.000000 4.959384 2.212288 4.198336 2.863496 2.869298 5.790903 6.172251 4.432242 3.502768 2.777062 1.105774 5.197139 4.212115 5.201329 2.267490 6.543840 6.460329 5.324449 6.814651 6.885259 6.017449 5.397909 3.783296 4.187176 3.762007 4.383237 3.809298 3.809651 3.094563 2.580500 1.784904 1.793277 0.000000 2.768509 5.494440 2.187301 3.945111 3.432770 2.936332 2.935880 4.282651 6.176692 6.176805 6.278017 1.096470 3.435140 2.168030 4.335455 3.834415 2.307746 3.484377 2.307087 3.833947 3.483904 4.921459 4.720584 4.720366 7.260809 6.036946 6.078707 6.037091 7.260906 6.078891 7.341955 6.217770 6.217820 0.000000 5.494977 2.767869 3.945047 2.187185 3.432736 6.177168 6.177202 6.277513 2.935198 2.935107 4.282309 3.435227 1.096518 2.168128 4.335492 7.261430 6.038388 6.078690 6.038257 7.261452 6.078936 7.341646 6.216966 6.216961 3.832836 2.305946 3.483705 2.305845 3.832779 3.483560 4.920659 4.720379 4.720327 4.327779 0.000000 4.742579 4.742039 3.448756 3.448805 3.895859 5.095949 5.095731 6.019111 5.095141 5.095164 6.019253 2.174040 2.174076 1.096298 4.987868 6.128264 4.560010 5.274833 4.559624 6.128004 5.274687 6.899437 6.220202 6.220048 6.127146 4.558345 5.274493 4.558394 6.127174 5.274515 6.899205 6.220553 6.220545 2.489452 2.489634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1917834 0.4007064 0.3465852</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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 8256 NPrTT= 40830 LenC2= 7747 LenP2D= 25821.</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= 184 RedAO= T EigKep= 5.65D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36.</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">-545.516290765133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.650021697313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133730932180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.903375106482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253353409169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.901458053567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001917052915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908011942239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006553888672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908290334570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278392331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908299119379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008784809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908300377912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001258533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454541345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154163434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454835591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454777835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454918789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454924245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454924302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454924335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.908454924339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-545.908454924</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.436435294387e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.109796938666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.098191580452e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   402653184 MDV=   257682077</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682077 LenY=   257647780</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=  17020 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">1.72621129e-02 -1.46181939e-01 -6.07242267e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">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">-0.010281510 -0.005291687 0.000044436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042051192 -0.023880009 -0.000040286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050555959 -0.036393949 -0.000014611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009051522 -0.010841556 -0.000052516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020078780 0.004164034 0.000012108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688610 0.001556684 -0.003182670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700467 0.001539024 0.003185957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000433557 -0.000073279 -0.000029397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021166 0.003367852 -0.000344600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056411 0.003339701 0.000372284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005743981 0.007684736 0.000055199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005013423 0.029058131 -0.000022281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566264 0.012177655 0.000014012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818007 0.012079799 0.000015681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001025837 -0.005996945 0.000005746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005415359 -0.004181157 0.000930124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154421 0.006667682 0.000485580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003652031 -0.001337409 -0.004920209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137193 0.006660299 -0.000499134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005392965 -0.004178547 -0.000935950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003621730 -0.001311892 0.004905679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006251167 0.000201923 -0.000004981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387734 -0.001602327 -0.004442858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004399463 -0.001605912 0.004481626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004683589 -0.004081768 -0.001748280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000294838 0.006787350 -0.000096982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003464933 -0.001402324 0.005139776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296591 0.006814148 0.000099075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004656370 -0.004083878 0.001746403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003450965 -0.001394636 -0.005121228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005871500 0.001236781 0.000000540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004219214 -0.002249671 0.004823925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004248283 -0.002256121 -0.004861235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007456485 0.000561219 0.000006250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006957798 0.001201048 -0.000000423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430535 0.007065002 -0.000006760</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050555959</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009272359</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">-545.921713642879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921811016097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097373218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921810459606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000556491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962612530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152152924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962848141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962874597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921963096714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921963101483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921963101655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921963101725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921963101736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-545.921963102</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.428078051481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.080663092422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.084121896995e+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=148136828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122398 IEndB=      122398 NGot=   402653184 MDV=   257682077</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682077 LenY=   257647780</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=  17020 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="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.428078051481D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1179.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T15:32:41.000+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="36">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="36">0.128511 0.095169 0.548677 0.548305 -0.622377 -0.723469 -0.723497 -0.782987 -0.716226 -0.716149 -0.770773 -0.454020 -0.459026 -0.298963 0.288419 0.211192 0.217588 0.224562 0.217517 0.211174 0.224562 0.227787 0.219851 0.219948 0.210944 0.217323 0.223986 0.217302 0.210922 0.223965 0.226129 0.219440 0.219494 0.248066 0.241652 0.225002</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.17439 0.81396 0.72440 0.52555 0.85111 0.85779 0.85224 0.04472 0.03187 0.00784 1.17439 0.81396 0.72439 0.52566 0.85114 0.85789 0.85214 0.04533 0.03136 0.00800 1.17443 0.81383 0.75381 0.43471 0.90683 0.91161 0.74934 -0.22919 -0.24291 0.20425 1.17443 0.81383 0.75383 0.43450 0.90677 0.91183 0.74938 -0.22791 -0.24444 0.20426 1.17433 0.81378 0.74278 0.63611 0.91341 0.94550 0.76981 0.10788 0.25208 0.28027 1.17429 0.81426 0.72586 0.69981 0.89850 0.91746 0.87886 0.21011 0.21746 0.16607 1.17429 0.81426 0.72586 0.69982 0.89847 0.91743 0.87891 0.21007 0.21741 0.16616 1.17426 0.81423 0.72408 0.71468 0.91902 0.86597 0.91720 0.24152 0.15200 0.22952 1.17429 0.81426 0.72587 0.69981 0.89859 0.91731 0.87883 0.21005 0.21734 0.16615 1.17429 0.81426 0.72587 0.69982 0.89857 0.91732 0.87884 0.21003 0.21737 0.16615 1.17426 0.81423 0.72408 0.71466 0.91908 0.86591 0.91722 0.24190 0.15155 0.22953 1.17436 0.81402 0.74914 0.55976 0.92967 0.92039 0.77091 0.17906 0.07883 0.25406 1.17436 0.81402 0.74914 0.55971 0.92957 0.92048 0.77093 0.17797 0.07986 0.25405 1.17440 0.81407 0.75147 0.54244 0.91822 0.93715 0.75398 -0.01728 0.16173 0.25537 0.52151 0.21211 0.51118 0.28265 0.51320 0.27049 0.51068 0.26751 0.51320 0.27050 0.51118 0.28265 0.51068 0.26751 0.51152 0.27009 0.51175 0.27159 0.51175 0.27158 0.51120 0.28265 0.51321 0.27049 0.51069 0.26752 0.51321 0.27049 0.51120 0.28265 0.51069 0.26752 0.51152 0.27010 0.51176 0.27159 0.51176 0.27159 0.51810 0.25234 0.51808 0.25243 0.51737 0.26419</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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="36">0.116117 0.115733 0.523295 0.523510 -0.635953 -0.702669 -0.702679 -0.752483 -0.702499 -0.702505 -0.752413 -0.430193 -0.430073 -0.291534 0.266373 0.206169 0.216313 0.221814 0.216306 0.206169 0.221812 0.218396 0.216655 0.216665 0.206149 0.216301 0.221797 0.216297 0.206149 0.221798 0.218378 0.216651 0.216652 0.229569 0.229488 0.218445</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">6.78627222e-04 -1.62679372e-01 6.89760220e-05</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">0.0017 -0.4135 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4135</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.4848 -84.5380 -91.6284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0053 0.0008 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7323 1.6790 -5.4113 0.0053 0.0008 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.1697 37.2782 0.0801 -0.4785 5.9045 0.0217 -0.4119 -0.0403 0.0130 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3354.1984 -982.4528 -459.5410 -5.1375 -0.1191 -4.7162 0.0561 -0.1522 0.0905 -711.3888 -676.2036 -255.6598 0.0074 -0.0414 -1.7826</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">-545.9219631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.951E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.301E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7748454,1.2483275,-4.0231729,0.0039294,0.0005715,-0.0014173</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0006786 -0.1626794 0.000069</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="-2.59645145"
                        y3="-0.54089521"
                        z3="-0.00037312">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000213658 0.000072118 -0.000002801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000145493 0.000025645 0.000000350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003062 0.000204404 0.000005333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000276842 0.000226731 -0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033477 -0.000356823 -0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014705 0.000017775 -0.000009556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017258 0.000018676 0.000012396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025971 -0.000057200 -0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000106936 -0.000023519 -0.000091547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000107509 -0.000023086 0.000091110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058720 0.000023799 0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000323895 -0.000190067 -0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000356769 -0.000120595 0.000000626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002225 0.000066827 -0.000000566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013932 0.000043046 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040715 0.000017354 0.000015119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006022 0.000047014 -0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002652 -0.000005342 -0.000019850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007761 0.000044449 0.000006369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000040932 0.000017381 -0.000014435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002535 -0.000005574 0.000019603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027269 0.000001602 -0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012089 -0.000041686 -0.000010583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010163 -0.000041048 0.000010025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009496 0.000028317 0.000016692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000036320 0.000044514 0.000021241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016418 -0.000011690 0.000035490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000036121 0.000044734 -0.000020972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009723 0.000028304 -0.000016615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000016244 -0.000011605 -0.000035711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021814 -0.000010772 -0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002105 -0.000044303 0.000017167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002401 -0.000044429 -0.000017232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010765 0.000002556 -0.000001576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000028729 0.000002254 0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003547 0.000010239 0.000000064</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.60916364"
                        y3="-0.51904548"
                        z3="0.00011488"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.24189001"
                        y3="0.21302604"
                        z3="-0.00047425"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24888541"
                        y3="0.22326568"
                        z3="-0.00026792"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00624149"
                        y3="-0.46164379"
                        z3="-0.00016032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.40732379"
                        y3="-0.14523467"
                        z3="-1.27143421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.40784779"
                        y3="-0.14402613"
                        z3="1.26996206"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.42101799"
                        y3="-2.08085908"
                        z3="0.00041211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.41713662"
                        y3="-0.1152397"
                        z3="1.27079547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.41752585"
                        y3="-0.1159219"
                        z3="-1.27053296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44765013"
                        y3="-2.06057741"
                        z3="0.00049822"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22682192"
                        y3="1.63271493"
                        z3="-0.00086962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22203187"
                        y3="1.64275272"
                        z3="-0.00070002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0052612"
                        y3="2.33789425"
                        z3="-0.00098815"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.01063323"
                        y3="-1.55364343"
                        z3="0.0001772"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.38612667"
                        y3="-0.66153757"
                        z3="-1.27738223"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.59673736"
                        y3="0.94217304"
                        z3="-1.31179512"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.86012808"
                        y3="-0.42723105"
                        z3="-2.18966185"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.5970805"
                        y3="0.94344947"
                        z3="1.30933768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.38675047"
                        y3="-0.66014165"
                        z3="1.27587202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86114429"
                        y3="-0.42536003"
                        z3="2.18868683"/>
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                        id="a22"
                        x3="-3.41411769"
                        y3="-2.56688365"
                        z3="0.00045643"/>
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                        id="a23"
                        x3="-1.8765982"
                        y3="-2.43144159"
                        z3="-0.89595253"/>
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                        x3="-1.87694928"
                        y3="-2.43055785"
                        z3="0.89733468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.40038571"
                        y3="-0.62288852"
                        z3="1.27636875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59652487"
                        y3="0.97387568"
                        z3="1.31014245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.87273491"
                        y3="-0.40148211"
                        z3="2.1893607"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.59695276"
                        y3="0.97316777"
                        z3="-1.31040824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40076761"
                        y3="-0.62359274"
                        z3="-1.27554305"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.87339703"
                        y3="-0.40264215"
                        z3="-2.18911062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.4450453"
                        y3="-2.53767942"
                        z3="0.00076343"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.90642032"
                        y3="-2.41527895"
                        z3="0.89715508"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.9066653"
                        y3="-2.41574621"
                        z3="-0.89612163"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.16853362"
                        y3="2.19434249"
                        z3="-0.00107097"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.15920941"
                        y3="2.21200587"
                        z3="-0.00079109"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.00979113"
                        y3="3.43418235"
                        z3="-0.00130007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.14979999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22)]</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">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.59645"
                        y3="-0.5409"
                        z3="-0.00037"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.60916"
                        y3="-0.51905"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.24189"
                        y3="0.21303"
                        z3="-0.00047"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24889"
                        y3="0.22327"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00624"
                        y3="-0.46164"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.40732"
                        y3="-0.14524"
                        z3="-1.27143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.40785"
                        y3="-0.14403"
                        z3="1.26996"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.42102"
                        y3="-2.08086"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.41714"
                        y3="-0.11524"
                        z3="1.2708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.41753"
                        y3="-0.11592"
                        z3="-1.27053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44765"
                        y3="-2.06058"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22682"
                        y3="1.63272"
                        z3="-0.00087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22203"
                        y3="1.64275"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.00526"
                        y3="2.33789"
                        z3="-0.00099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.01063"
                        y3="-1.55364"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.38613"
                        y3="-0.66154"
                        z3="-1.27738"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.59674"
                        y3="0.94217"
                        z3="-1.3118"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.86013"
                        y3="-0.42723"
                        z3="-2.18966"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.59708"
                        y3="0.94345"
                        z3="1.30934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.38675"
                        y3="-0.66014"
                        z3="1.27587"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.86114"
                        y3="-0.42536"
                        z3="2.18869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.41412"
                        y3="-2.56688"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8766"
                        y3="-2.43144"
                        z3="-0.89595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.87695"
                        y3="-2.43056"
                        z3="0.89734"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.40039"
                        y3="-0.62289"
                        z3="1.27637"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59653"
                        y3="0.97388"
                        z3="1.31014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.87274"
                        y3="-0.40148"
                        z3="2.18936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.59695"
                        y3="0.97317"
                        z3="-1.31041"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.40077"
                        y3="-0.62359"
                        z3="-1.27554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8734"
                        y3="-0.40264"
                        z3="-2.18911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.44505"
                        y3="-2.53768"
                        z3="0.00076"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.90642"
                        y3="-2.41528"
                        z3="0.89716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.90667"
                        y3="-2.41575"
                        z3="-0.89612"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.16853"
                        y3="2.19434"
                        z3="-0.00107"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.15921"
                        y3="2.21201"
                        z3="-0.00079"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.00979"
                        y3="3.43418"
                        z3="-0.0013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.14979999999997</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/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/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-21556.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=000136810-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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="36">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="36">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="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000357 0.000083 0.003666 0.001058</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.057360e-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">907.8114249634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="-2.596451"
                                 y3="-0.540895"
                                 z3="-0.000373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.609164"
                                 y3="-0.519045"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.24189"
                                 y3="0.213026"
                                 z3="-0.000474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.248885"
                                 y3="0.223266"
                                 z3="-0.000268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.006241"
                                 y3="-0.461644"
                                 z3="-0.00016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.407324"
                                 y3="-0.145235"
                                 z3="-1.271434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.407848"
                                 y3="-0.144026"
                                 z3="1.269962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.421018"
                                 y3="-2.080859"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.417137"
                                 y3="-0.11524"
                                 z3="1.270795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.417526"
                                 y3="-0.115922"
                                 z3="-1.270533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.44765"
                                 y3="-2.060577"
                                 z3="0.000498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226822"
                                 y3="1.632715"
                                 z3="-0.00087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.222032"
                                 y3="1.642753"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.005261"
                                 y3="2.337894"
                                 z3="-0.000988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.010633"
                                 y3="-1.553643"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.386127"
                                 y3="-0.661538"
                                 z3="-1.277382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.596737"
                                 y3="0.942173"
                                 z3="-1.311795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.860128"
                                 y3="-0.427231"
                                 z3="-2.189662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.597081"
                                 y3="0.943449"
                                 z3="1.309338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.38675"
                                 y3="-0.660142"
                                 z3="1.275872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.861144"
                                 y3="-0.42536"
                                 z3="2.188687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.414118"
                                 y3="-2.566884"
                                 z3="0.000456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.876598"
                                 y3="-2.431442"
                                 z3="-0.895953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.876949"
                                 y3="-2.430558"
                                 z3="0.897335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.400386"
                                 y3="-0.622889"
                                 z3="1.276369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.596525"
                                 y3="0.973876"
                                 z3="1.310142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.872735"
                                 y3="-0.401482"
                                 z3="2.189361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.596953"
                                 y3="0.973168"
                                 z3="-1.310408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.400768"
                                 y3="-0.623593"
                                 z3="-1.275543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.873397"
                                 y3="-0.402642"
                                 z3="-2.189111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.445045"
                                 y3="-2.537679"
                                 z3="0.000763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.90642"
                                 y3="-2.415279"
                                 z3="0.897155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.906665"
                                 y3="-2.415746"
                                 z3="-0.896122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.168534"
                                 y3="2.194342"
                                 z3="-0.001071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.159209"
                                 y3="2.212006"
                                 z3="-0.000791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.009791"
                                 y3="3.434182"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.14979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.205661 0.000000 1.550236 3.920019 0.000000 3.920529 1.549640 2.490796 0.000000 2.603898 2.603556 1.418806 1.418896 0.000000 1.558736 6.160738 2.536295 4.840655 3.656320 0.000000 1.558724 6.160973 2.536310 4.840821 3.656514 2.541396 0.000000 1.549925 5.267067 2.579196 4.333264 2.917781 2.517346 2.517323 0.000000 6.161192 1.559008 4.840497 2.536041 3.656437 7.282657 6.825046 6.289800 0.000000 6.161317 1.559007 4.840601 2.536065 3.656533 6.824913 7.282900 6.290062 2.541328 0.000000 5.268054 1.549970 4.333818 2.579337 2.918401 6.290236 6.290593 4.868710 2.517518 2.517511 0.000000 2.569137 4.398279 1.419769 2.848802 2.430388 3.087074 3.086859 3.900864 5.122386 5.122474 5.209813 0.000000 4.398765 2.568561 2.848689 1.419741 2.430357 5.122753 5.122787 5.209328 3.086377 3.086358 3.900871 2.448875 0.000000 3.873202 3.872637 2.458519 2.458563 2.799562 4.399318 4.399186 5.035997 4.398648 4.398685 5.036201 1.410492 1.410485 0.000000 2.796881 2.796919 2.165625 2.165796 1.092008 3.909353 3.909653 2.488149 3.909954 3.910072 2.489183 3.418212 3.418250 3.891570 0.000000 2.201873 7.112412 3.504509 5.845277 4.578663 1.106643 2.777375 2.740234 8.226942 7.822707 7.091600 4.107832 6.196057 5.460564 4.664709 0.000000 2.218083 6.509184 2.792225 5.071191 4.083202 1.104519 2.807308 3.498989 7.548664 7.093740 6.875553 2.794972 5.042848 4.070006 4.578590 1.787795 0.000000 2.208038 5.892089 2.796635 4.701125 3.607101 1.105481 3.514143 2.779159 7.174689 6.352216 5.969684 3.420801 5.073502 4.537232 3.782257 1.793273 1.785640 0.000000 2.218080 6.509257 2.792141 5.071205 4.083259 2.807423 1.104519 3.498978 7.093769 7.548689 6.875755 2.794613 5.042725 4.069718 4.578752 3.144789 2.621133 3.829473 0.000000 2.201861 7.112684 3.504515 5.845453 4.578868 2.777260 1.106643 2.740317 7.822889 8.227216 7.092025 4.107604 6.196079 5.460406 4.665053 2.553254 3.144448 3.794041 1.787792 0.000000 2.208030 5.892614 2.796774 4.701551 3.607529 3.514146 1.105482 2.779017 6.352599 7.175211 5.970377 3.420649 5.073740 4.537215 3.782817 3.794073 3.829441 4.378350 1.785636 1.793273 0.000000 2.184768 6.361884 3.527956 5.434016 4.016328 2.735349 2.735311 1.105653 7.368200 7.368445 5.883593 4.735071 6.262183 5.973036 3.571495 2.491589 3.750844 3.111533 3.750878 2.491659 3.111312 0.000000 2.212334 4.958050 2.863206 4.197424 2.868385 2.776842 3.502597 1.105790 6.171160 5.790483 4.431736 4.211978 5.196350 5.200907 2.266103 3.094476 3.809604 2.580286 4.383293 3.762338 3.809029 1.784898 0.000000 2.212327 4.958235 2.863197 4.197536 2.868540 3.502614 2.776820 1.105790 5.790295 6.171601 4.432083 4.211843 5.196346 5.200801 2.266459 3.762287 4.383291 3.809135 3.809531 3.094635 2.580126 1.784899 1.793288 0.000000 7.112842 2.201837 5.845029 3.503960 4.578650 8.226773 7.822907 7.091213 1.106579 2.776642 2.740068 6.195527 4.106820 5.459634 4.665287 9.150188 8.549970 8.047777 8.149477 8.787215 7.321281 8.153131 6.884067 6.543414 0.000000 6.508835 2.218077 5.070194 2.791416 4.082615 7.547903 7.093135 6.874418 1.104492 2.807060 3.498998 5.041577 2.793550 4.068473 4.578535 8.549421 7.656277 7.476637 7.193670 8.148857 6.665673 7.962498 6.813085 6.459063 1.788013 0.000000 5.892908 2.208187 4.701397 2.796726 3.607549 7.175089 6.352740 5.969558 1.105473 3.514144 2.779283 5.073602 3.420539 4.537033 3.783071 8.048417 7.477805 7.214030 6.666468 7.321304 5.733929 7.000342 6.016316 5.324094 1.793403 1.785639 0.000000 6.508981 2.218084 5.070320 2.791459 4.082726 7.093112 7.548090 6.874686 2.807058 1.104491 3.498997 5.041696 2.793551 4.068538 4.578657 8.148799 7.193757 6.665441 7.656244 8.549623 7.477069 7.962754 6.459327 6.813449 3.143933 2.620550 3.829169 0.000000 7.112944 2.201835 5.845111 3.503978 4.578722 7.822733 8.227033 7.091435 2.776651 1.106580 2.740050 6.195602 4.106813 5.459669 4.665377 8.786977 8.149419 7.320846 8.550019 9.150493 8.048326 8.153343 6.543526 6.884494 2.551912 3.143959 3.793386 1.788010 0.000000 5.893125 2.208185 4.701571 2.796754 3.607710 6.352625 7.175382 5.970030 3.514143 1.105473 2.779280 5.073743 3.420496 4.537080 3.783279 7.321131 6.666397 5.733578 7.477847 8.048736 7.214610 7.000785 5.324541 6.017008 3.793383 3.829163 4.378472 1.785639 1.793401 0.000000 6.362926 2.184853 5.434495 3.527880 4.016876 7.368666 7.369029 5.883824 2.735319 2.735298 1.105632 6.262470 4.734744 5.972924 3.572606 8.153577 7.963597 7.000511 7.963803 8.154021 7.001209 6.859225 5.397710 5.398049 2.491238 3.750792 3.111404 3.750772 2.491202 3.111384 0.000000 4.959306 2.212291 4.198283 2.863501 2.869241 6.171852 5.791288 4.432009 2.777058 3.502764 1.105774 5.197106 4.212144 5.201330 2.267376 6.884792 6.814446 6.016706 6.460609 6.544304 5.325176 5.397701 4.186493 3.783400 3.094565 3.809644 2.580492 4.383242 3.761984 3.809303 1.784900 0.000000 4.959384 2.212288 4.198336 2.863497 2.869299 5.790903 6.172251 4.432241 3.502768 2.777062 1.105774 5.197139 4.212116 5.201329 2.267490 6.543840 6.460328 5.324449 6.814651 6.885258 6.017448 5.397909 3.783296 4.187176 3.762007 4.383237 3.809299 3.809651 3.094563 2.580500 1.784904 1.793277 0.000000 2.768508 5.494440 2.187300 3.945110 3.432770 2.936332 2.935880 4.282650 6.176693 6.176805 6.278017 1.096470 3.435140 2.168031 4.335454 3.834415 2.307745 3.484376 2.307087 3.833946 3.483904 4.921459 4.720585 4.720366 7.260809 6.036946 6.078708 6.037091 7.260907 6.078891 7.341954 6.217770 6.217819 0.000000 5.494976 2.767869 3.945047 2.187185 3.432736 6.177168 6.177202 6.277513 2.935198 2.935107 4.282308 3.435227 1.096517 2.168128 4.335492 7.261430 6.038387 6.078690 6.038257 7.261452 6.078936 7.341646 6.216966 6.216961 3.832837 2.305946 3.483706 2.305846 3.832780 3.483560 4.920659 4.720379 4.720327 4.327779 0.000000 4.742578 4.742039 3.448756 3.448804 3.895859 5.095949 5.095731 6.019111 5.095141 5.095164 6.019252 2.174040 2.174076 1.096297 4.987867 6.128264 4.560010 5.274833 4.559624 6.128004 5.274687 6.899438 6.220202 6.220048 6.127147 4.558344 5.274492 4.558394 6.127174 5.274515 6.899204 6.220553 6.220544 2.489453 2.489634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22</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="2.603111"
                                 y3="-0.438323"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.60255"
                                 y3="-0.438497"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.245372"
                                 y3="0.30986"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.245424"
                                 y3="0.309562"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000107"
                                 y3="-0.370084"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.412422"
                                 y3="-0.038854"
                                 z3="1.270866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.412703"
                                 y3="-0.038406"
                                 z3="-1.27053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.434195"
                                 y3="-1.979016"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.412343"
                                 y3="-0.038496"
                                 z3="-1.270724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.412491"
                                 y3="-0.038416"
                                 z3="1.270604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.434516"
                                 y3="-1.979332"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.224298"
                                 y3="1.729473"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.224576"
                                 y3="1.72915"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.000235"
                                 y3="2.429478"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.000335"
                                 y3="-1.462092"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.393401"
                                 y3="-0.55101"
                                 z3="1.276876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.597236"
                                 y3="1.049357"
                                 z3="1.310883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.86651"
                                 y3="-0.322887"
                                 z3="2.18923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.597329"
                                 y3="1.049848"
                                 z3="-1.31025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.393779"
                                 y3="-0.550378"
                                 z3="-1.276379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.867108"
                                 y3="-0.322326"
                                 z3="-2.189119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.429342"
                                 y3="-2.460835"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.891347"
                                 y3="-2.33163"
                                 z3="0.896216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.891526"
                                 y3="-2.331283"
                                 z3="-0.897073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.393436"
                                 y3="-0.550302"
                                 z3="-1.276053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.596341"
                                 y3="1.04984"
                                 z3="-1.310381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.866821"
                                 y3="-0.322708"
                                 z3="-2.189256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.596521"
                                 y3="1.049917"
                                 z3="1.310169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.393576"
                                 y3="-0.550241"
                                 z3="1.275859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.867068"
                                 y3="-0.322556"
                                 z3="2.189216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.429883"
                                 y3="-2.46065"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.891874"
                                 y3="-2.33201"
                                 z3="-0.896538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.891949"
                                 y3="-2.33194"
                                 z3="0.896739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.163626"
                                 y3="2.295079"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.164153"
                                 y3="2.294433"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.000344"
                                 y3="3.525775"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.14979999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,11,14,12,13,5,3,4,1,2/E:(1,2,3,4,5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:36CCC3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s4;s12s13;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1917835 0.4007064 0.3465852</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= 8256 NPrTT= 40830 LenC2= 7747 LenP2D= 25821.</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= 184 RedAO= T EigKep= 5.65D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36.</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">-545.553158754505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.679462368867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126303614362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.919379109282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239916740416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.917792451785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001586657498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921563262887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003770811102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921800605460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237342573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921809223112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008617653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962468388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153245276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962882844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962839334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962934314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962936944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962937115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962937149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.921962937139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-545.921962937</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">5.428078033313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.080663086981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.084121895749e+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=148137140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122710 IEndB=      122710 NGot=   402653184 MDV=   257681765</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681765 LenY=   257647468</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=  17020 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652636 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=148024821.</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= 17020 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.55D+02 9.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 5.72D+01 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.15D-01 4.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.15D-05 6.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.33D-09 6.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.88D-13 4.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 2.61D-16 1.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 111 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 149.32 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">187.966 0.003 150.556 -0.001 0.000 109.448</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">303.666 0.012 279.224 -0.001 -0.001 172.851</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">PT2014.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T15:41:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.91503 -9.91502 -9.90229 -9.90227 -9.89562 -9.89111 -9.89110 -9.88832 -9.87909 -9.87908 -9.87806 -9.87806 -9.87805 -9.87805 -0.77562 -0.74259 -0.71948 -0.65883 -0.65165 -0.61249 -0.61049 -0.60979 -0.60970 -0.54430 -0.53703 -0.49688 -0.46119 -0.44913 -0.40749 -0.39951 -0.39771 -0.38610 -0.38305 -0.37651 -0.37278 -0.36369 -0.34443 -0.33904 -0.32750 -0.32575 -0.32378 -0.31611 -0.31423 -0.31351 -0.30402 -0.28899 -0.28637 -0.28229 -0.27860 -0.26668 -0.26158 -0.21264 -0.20224</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.02782 -0.02323 0.07230 0.08654 0.09675 0.10213 0.11602 0.11907 0.12286 0.12294 0.12453 0.12703 0.13615 0.13637 0.15185 0.15797 0.15934 0.16269 0.16896 0.17093 0.17754 0.18065 0.18080 0.18213 0.19043 0.20306 0.21354 0.21489 0.21723 0.22248 0.23102 0.23928 0.24474 0.25337 0.26109 0.27298 0.28045 0.28175 0.29014 0.29506 0.29732 0.29810 0.30700 0.31401 0.32099 0.32966 0.35219 0.35547 0.36046 0.37893 0.38847 0.39142 0.39477 0.39792 0.40614 0.41180 0.41347 0.41419 0.42272 0.42942 0.44962 0.46964 0.47042 0.47682 0.48666 0.48959 0.49517 0.53593 0.53602 0.53936 0.58250 0.59284 0.59308 0.63974 0.65579 0.67096 0.67230 0.70285 0.70343 0.78136 0.81117 0.84812 0.89067 0.91212 0.95009 0.95308 0.96001 0.96028 0.96986 0.98595 0.99931 1.05875 1.05894 1.06577 1.09181 1.09514 1.09803 1.13022 1.13535 1.14079 1.14262 1.15549 1.16506 1.16777 1.16909 1.18226 1.18880 1.22553 1.25318 1.25388 1.28046 1.28132 1.33011 1.34005 1.43611 1.48233 1.55181 22.35560 22.56078 22.56432 22.61372 22.62126 22.63179 22.63921 22.64325 22.65331 22.69120 22.70660 22.73953 22.75608 22.82227</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">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="36">0.116143 0.115706 0.523312 0.523488 -0.635950 -0.702679 -0.702690 -0.752492 -0.702489 -0.702493 -0.752403 -0.430184 -0.430082 -0.291534 0.266373 0.206170 0.216313 0.221814 0.216307 0.206170 0.221812 0.218396 0.216655 0.216665 0.206148 0.216300 0.221796 0.216297 0.206148 0.221797 0.218378 0.216650 0.216652 0.229566 0.229492 0.218445</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.116143 0.115706 0.523312 0.523488 -0.369577 -0.058382 -0.058400 -0.100777 -0.058244 -0.058251 -0.100723 -0.200617 -0.200590 -0.073088</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">3.42801948e-05 -1.62679055e-01 -2.09226561e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87966444e+02 2.90912027e-03 1.50555717e+02 -5.29980943e-04 -1.86190657e-04 1.09448002e+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">-9.2023 -0.0005 -0.0005 0.0002 7.6645 20.2089 42.4421 42.5876 129.3975</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">42.3327 42.5062 129.3972 133.0810 134.3957 215.2588 215.4128 248.3697 249.2280 265.9235 268.3309 302.0748 305.4312 315.8463 316.2959 340.6444 341.8801 343.7409 379.0510 386.5694 438.7068 482.6194 488.6166 520.5906 529.8996 644.2904 670.6654 719.8374 746.5362 813.1542 822.9060 881.2011 913.3872 913.7018 921.0889 926.2264 932.1872 932.4464 943.9495 945.6607 982.6481 991.9537 1020.3966 1022.2688 1027.7876 1028.8339 1092.2542 1114.9684 1136.4718 1193.5636 1204.9045 1205.4540 1216.7701 1217.6570 1252.5143 1285.9044 1313.8968 1371.1424 1375.8644 1376.2057 1377.3161 1380.1258 1403.7085 1404.6410 1418.5514 1459.6927 1460.1589 1462.9728 1466.0163 1466.3904 1469.5754 1475.6237 1479.4006 1484.8668 1486.6838 1487.4827 1497.4254 1497.9573 1589.3568 1610.1134 2970.8230 2971.0794 2971.3973 2971.6364 2976.8444 2977.2922 3065.0189 3065.1455 3065.4897 3065.7049 3069.4187 3069.7181 3074.1105 3074.9620 3079.0843 3079.3660 3082.1006 3082.4244 3114.9428 3130.4510 3149.2655 3174.9201</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">2.8365 3.0019 2.9973 3.3270 2.9267 1.0541 1.0545 1.7239 2.8800 1.0327 1.3681 1.1717 1.2559 1.9250 2.0329 2.7165 2.6155 2.7215 2.3607 2.4783 2.7824 3.0343 3.0453 3.0508 2.7807 4.3294 5.8258 1.7893 4.6193 1.6329 2.6520 2.4068 1.5504 1.7151 1.5614 1.4484 1.6494 1.6463 1.2025 1.2067 1.3420 6.1760 1.4095 1.4009 1.3811 1.3860 2.1613 1.6549 2.0655 1.0935 2.9836 2.9984 2.6515 2.8589 2.4623 3.6538 1.3381 3.8435 1.1852 1.1855 1.2206 1.3896 1.2050 1.2212 2.8869 1.0503 1.0504 1.2315 1.0481 1.0482 1.0475 1.1721 1.0572 1.0506 1.0500 1.4280 1.1042 1.0730 5.4883 6.1438 1.0350 1.0350 1.0350 1.0349 1.0360 1.0359 1.0999 1.0997 1.1000 1.0997 1.1003 1.1004 1.0985 1.0983 1.0994 1.0994 1.0990 1.0989 1.0846 1.0904 1.0983 1.0886</array>
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