<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.9195"
                        y3="-0.8602"
                        z3="0.8563"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.9863"
                        y3="-0.5640"
                        z3="0.1312"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.8551"
                        y3="0.8351"
                        z3="-0.5677"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4603"
                        y3="1.4820"
                        z3="-0.0316"/>
                  <atom elementType="C" id="a5" x3="1.1580" y3="0.2789" z3="0.6896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0449"
                        y3="-0.4345"
                        z3="1.3412"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4810"
                        y3="-0.6942"
                        z3="0.5143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1899"
                        y3="1.5328"
                        z3="-0.3084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4159"
                        y3="-1.6797"
                        z3="-0.7863"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1808"
                        y3="0.3772"
                        z3="-0.3299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8255"
                        y3="-0.6980"
                        z3="-0.2728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2366"
                        y3="2.6301"
                        z3="0.9761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2784"
                        y3="2.0758"
                        z3="-1.1930"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0820"
                        y3="-1.5918"
                        z3="-0.9524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.1228"
                        y3="-2.0625"
                        z3="0.3368"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3165"
                        y3="-0.6271"
                        z3="-0.4033"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7803"
                        y3="0.6836"
                        z3="-1.6541"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.8615"
                        y3="0.6093"
                        z3="1.4613"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2168"
                        y3="-1.4053"
                        z3="1.7792"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4807"
                        y3="0.1715"
                        z3="2.1424"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6044"
                        y3="-0.4147"
                        z3="1.5697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4148"
                        y3="2.2842"
                        z3="-1.0712"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.2357"
                        y3="2.0173"
                        z3="0.6712"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.8913"
                        y3="-1.6416"
                        z3="-1.7733"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6274"
                        y3="-2.6672"
                        z3="-0.3601"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1502"
                        y3="0.6635"
                        z3="0.0897"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3407"
                        y3="0.0300"
                        z3="-1.3579"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1964"
                        y3="3.0098"
                        z3="1.3464"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.2869"
                        y3="3.4718"
                        z3="0.5085"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3422"
                        y3="2.3228"
                        z3="1.8514"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.4574"
                        y3="1.3504"
                        z3="-1.9932"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7491"
                        y3="2.9221"
                        z3="-1.6463"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2512"
                        y3="2.4393"
                        z3="-0.8441"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5510"
                        y3="-2.2974"
                        z3="-1.6315"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1014"
                        y3="-2.3920"
                        z3="-0.7070"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.6143"
                        y3="-2.8133"
                        z3="0.9499"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1723"
                        y3="-2.0344"
                        z3="0.6498"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6260"
                        y3="0.3619"
                        z3="-0.7530"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.7069"
                        y3="-1.3639"
                        z3="-1.1132"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6624"
                        y3="-1.7517"
                        z3="1.1482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18423.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=000088900.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 40 3 6 7 9 4 8 17 5 12 13 6 11 18 19 20 10 15 21 10 22 23 14 24 25 26 27 14 16 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4158 0.9727 1.5694 1.5385 1.5485 1.553 1.5608 1.5283 1.0995 1.5666 1.5439 1.5397 1.5429 1.5252 1.0953 1.0967 1.095 1.5331 1.5217 1.0987 1.5224 1.0941 1.0938 1.5096 1.0962 1.0961 1.0944 1.0968 1.3467 1.4984 1.0966 1.096 1.0934 1.0948 1.0963 1.0955 1.0858 1.0948 1.0946 1.0955 1.0937 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 3 3 3 6 6 7 2 2 2 4 4 8 3 3 3 5 5 12 4 4 4 6 6 11 2 2 2 5 5 19 2 2 2 10 10 15 3 3 3 10 10 22 2 2 2 14 14 24 7 7 7 8 8 26 5 5 14 4 4 4 28 28 29 4 4 4 31 31 32 9 9 11 7 7 7 35 35 36 1 1 1 11 11 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">40 6 7 9 7 9 9 4 8 17 8 17 17 5 12 13 12 13 13 6 11 18 11 18 18 5 19 20 19 20 20 10 15 21 15 21 21 10 22 23 22 23 23 14 24 25 24 25 25 8 26 27 26 27 27 14 16 16 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 35 36 37 36 37 37 11 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">107.7771 102.9463 105.4157 110.2817 113.7738 107.4792 116.1213 106.6769 104.9753 108.8369 119.2468 109.8262 106.8565 102.4246 114.2226 110.3983 109.5807 114.0023 106.4109 101.6709 113.3479 112.2558 108.1525 110.0412 110.8983 100.5926 112.6805 112.2406 113.0741 111.3092 107.0155 104.2183 116.991 108.9452 111.8172 107.4514 107.0623 102.6822 112.01 112.9998 112.1891 108.7604 108.1546 112.8048 110.3453 110.2808 109.2215 106.6595 107.3208 103.0378 112.0876 111.1892 111.8721 110.3907 108.2422 120.128 117.3971 122.4685 110.553 111.2133 112.9666 107.231 106.8763 107.73 112.499 110.6751 111.072 106.7511 107.9052 107.7138 122.0681 117.3579 120.5607 111.9375 110.8235 110.3433 108.5726 107.3882 107.6135 109.7874 108.2289 108.3077 110.6234 112.2943 107.4725</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">40 40 40 6 6 6 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 12 12 12 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 4 4 4 11 11 11 18 18 18 4 4 6 6 18 18 2 2 2 15 15 15 21 21 21 2 2 2 10 10 10 21 21 21 3 3 3 22 22 22 23 23 23 2 2 24 24 25 25 5 5 16 16 5 5 5 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">16 16 16 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">11 38 39 4 8 17 4 8 17 4 8 17 5 19 20 5 19 20 5 19 20 10 15 21 10 15 21 10 15 21 14 24 25 14 24 25 14 24 25 5 12 13 5 12 13 5 12 13 10 22 23 10 22 23 10 22 23 6 11 18 6 11 18 6 11 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 19 20 2 19 20 2 19 20 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 35 36 37 35 36 37 35 36 37 7 26 27 7 26 27 7 26 27 11 34 11 34 11 34 9 34 9 34 1 38 39 1 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">60.8913 -178.2721 -62.0447 18.5711 -108.8802 137.0149 138.074 10.6226 -103.4823 -95.8548 136.6939 22.589 -42.4707 -163.1535 75.9466 -156.0056 83.3115 -37.5883 73.9709 -46.712 -167.6118 16.6402 140.6482 -97.8204 128.6901 -107.3019 14.2295 -105.7503 18.2577 139.7891 68.4075 -54.0594 -172.4541 -43.1096 -165.5765 76.0287 -171.8015 65.7316 -52.6631 12.2763 -106.1103 134.0336 130.7599 12.3733 -107.4828 -105.518 136.0954 16.2393 -33.9804 -154.5447 82.9972 -153.3371 86.0986 -36.3594 81.5048 -39.0595 -161.5175 -38.6268 77.2005 -156.1836 82.9926 -161.1801 -34.5642 -157.8877 -42.0604 84.5555 177.4879 -63.507 57.7768 63.2558 -177.7391 -56.4553 -60.4439 58.5612 179.8451 -52.9909 66.3325 -174.0692 61.6456 -179.0311 -59.4327 -177.4518 -58.1284 61.4699 50.9016 171.3031 -68.1936 -68.6758 51.7257 172.229 170.0462 -69.5523 50.951 -77.8288 103.0716 34.0965 -145.0032 154.8422 -24.2574 -38.0179 -158.4588 80.2333 -165.3006 74.2586 -47.0493 77.4964 -42.9444 -164.2523 -61.1366 60.2324 179.3298 58.9164 -179.7146 -60.6173 176.3535 -62.2775 56.8198 44.8509 165.4393 -73.958 165.2918 -74.1198 46.4829 -75.1098 45.4786 166.0813 5.208 -176.1112 128.3027 -53.0165 -116.0108 62.6699 -0.7182 -179.3575 178.3344 -0.3049 59.396 -59.9843 179.9475 -119.6811 120.9387 0.8705</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9955 LenP2D= 33507.</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= 208 RedAO= T EigKep= 9.37D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 7 out of a maximum of 240</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00190 0.00261 0.00315 0.00459 0.00580 0.00633 0.00755 0.01116 0.01231 0.01397 0.01488 0.01622 0.01979 0.02418 0.03073 0.03301 0.03647 0.03801 0.03869 0.04233 0.04310 0.04478 0.04627 0.05043 0.05108 0.05180 0.05219 0.05301 0.05402 0.05434 0.05441 0.05520 0.05560 0.05639 0.05781 0.05816 0.06132 0.06301 0.06375 0.06417 0.06622 0.06890 0.06926 0.07141 0.07277 0.07949 0.08787 0.09288 0.09624 0.09873 0.10250 0.10730 0.11253 0.12036 0.13822 0.14118 0.15254 0.15826 0.15974 0.16000 0.16000 0.16000 0.16000 0.16010 0.16051 0.16149 0.16211 0.16621 0.17814 0.19971 0.21529 0.21943 0.22301 0.23526 0.25245 0.25543 0.25719 0.26691 0.26913 0.27863 0.28312 0.28569 0.28848 0.29482 0.29800 0.30233 0.30651 0.32382 0.33760 0.33767 0.33972 0.34058 0.34072 0.34084 0.34116 0.34126 0.34150 0.34181 0.34185 0.34211 0.34255 0.34259 0.34289 0.34301 0.34331 0.34343 0.34391 0.34420 0.34534 0.35139 0.36465 0.40498 0.52107 0.53467</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85862191D-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">0.00090083 0.00000092</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000167 0.00000148</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000226 0.000026 0.005710 0.000901</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">-6.984940e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 40 3 6 7 9 4 8 17 5 12 13 6 11 18 19 20 10 15 21 10 22 23 14 24 25 26 27 14 16 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4856 0.9915 1.5878 1.557 1.5709 1.5548 1.5835 1.5526 1.1088 1.5872 1.552 1.5485 1.5498 1.5313 1.1059 1.1058 1.1052 1.5553 1.5407 1.1118 1.5485 1.1052 1.1062 1.5206 1.1108 1.1107 1.1062 1.1096 1.3649 1.5128 1.1065 1.1057 1.104 1.105 1.1067 1.107 1.1008 1.1058 1.1063 1.1064 1.1036 1.1105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 3 3 3 6 6 7 2 2 2 4 4 8 3 3 3 5 5 12 4 4 4 6 6 11 2 2 2 5 5 19 2 2 2 10 10 15 3 3 3 10 10 22 2 2 2 14 14 24 7 7 7 8 8 26 5 5 14 4 4 4 28 28 29 4 4 4 31 31 32 9 9 11 7 7 7 35 35 36 1 1 1 11 11 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">40 6 7 9 7 9 9 4 8 17 8 17 17 5 12 13 12 13 13 6 11 18 11 18 18 5 19 20 19 20 20 10 15 21 15 21 21 10 22 23 22 23 23 14 24 25 24 25 25 8 26 27 26 27 27 14 16 16 28 29 30 29 30 30 31 32 33 32 33 33 11 34 34 35 36 37 36 37 37 11 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">107.7698 103.1741 105.532 109.6767 115.7613 107.0919 114.8705 107.2344 105.6817 108.3741 120.1368 107.5173 107.4534 101.1472 113.9489 111.0871 109.3174 113.7201 107.6684 102.2062 112.0439 111.4592 107.8416 113.6321 109.4856 101.0893 112.9802 111.0752 112.3964 111.5279 107.7638 104.1418 117.2006 106.7485 113.9381 106.7407 107.4331 103.1099 112.8167 111.3104 113.0291 109.1575 107.4115 111.3556 110.2577 110.868 109.6271 108.8526 105.714 103.3604 112.5163 109.9285 113.2178 110.3557 107.4535 120.1217 118.4975 121.3633 109.8097 110.9898 112.8967 107.6308 107.71 107.6054 111.5014 110.3248 111.4021 107.6501 108.3107 107.4863 123.0172 117.2924 119.6894 111.773 111.8414 110.324 107.9001 107.3272 107.4652 112.0997 102.9955 110.3809 111.8681 110.5781 108.6462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">40 40 40 6 6 6 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 6 6 6 7 7 7 2 2 2 8 8 8 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 12 12 12 13 13 13 3 3 3 5 5 5 13 13 13 3 3 3 5 5 5 12 12 12 4 4 4 11 11 11 18 18 18 4 4 6 6 18 18 2 2 2 15 15 15 21 21 21 2 2 2 10 10 10 21 21 21 3 3 3 22 22 22 23 23 23 2 2 24 24 25 25 5 5 16 16 5 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">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 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">16 16 16 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">11 38 39 4 8 17 4 8 17 4 8 17 5 19 20 5 19 20 5 19 20 10 15 21 10 15 21 10 15 21 14 24 25 14 24 25 14 24 25 5 12 13 5 12 13 5 12 13 10 22 23 10 22 23 10 22 23 6 11 18 6 11 18 6 11 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 19 20 2 19 20 2 19 20 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 35 36 37 35 36 37 35 36 37 7 26 27 7 26 27 7 26 27 11 34 11 34 11 34 9 34 9 34 1 38 39 1 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">54.4884 174.9051 -69.2598 14.4001 -114.8777 130.1924 136.2937 7.0159 -107.914 -99.4453 131.2769 16.3469 -39.6723 -159.9934 78.7701 -154.401 85.2778 -35.9587 76.0345 -44.2866 -165.5231 19.059 145.9253 -93.6485 132.4359 -100.6979 19.7284 -101.8738 24.9925 145.4187 66.0497 -55.8712 -172.593 -45.2461 -167.167 76.1112 -175.3161 62.763 -53.9587 15.8314 -101.3265 136.8566 136.3169 19.159 -102.6579 -100.5279 142.3142 20.4973 -30.4803 -152.739 86.4255 -151.7332 86.008 -34.8274 85.0808 -37.1779 -158.0134 -40.6924 74.5083 -162.4088 79.8039 -164.9955 -41.9126 -159.8441 -44.6434 78.4395 176.8586 -64.2591 56.6517 64.5337 -176.5839 -55.6731 -59.4549 59.4275 -179.6617 -54.4987 65.0679 -175.6351 58.8146 178.3812 -62.3219 180.0913 -60.3421 58.9549 50.8035 171.5386 -67.3107 -67.4273 53.3077 174.4584 171.0165 -68.2484 52.9022 -80.3566 101.1446 31.3565 -147.1423 155.4529 -23.0459 -38.3054 -160.791 79.4957 -167.1793 70.3351 -49.3782 74.4076 -48.0779 -167.7912 -62.296 58.8123 178.3673 59.6223 -179.2694 -59.7144 177.6387 -61.253 58.302 42.7666 164.7833 -74.7354 164.8826 -73.1007 47.3806 -75.6532 46.3635 166.8448 6.3742 -173.9796 128.6597 -51.694 -116.1509 63.4953 0.7818 -178.8564 179.2367 -0.4015 60.2856 -54.8331 -176.0766 -118.1938 126.6876</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.9195"
                                 y3="-0.8602"
                                 z3="0.8563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.9863"
                                 y3="-0.5640"
                                 z3="0.1312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.8551"
                                 y3="0.8351"
                                 z3="-0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4603"
                                 y3="1.4820"
                                 z3="-0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.1580" y3="0.2789" z3="0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.0449"
                                 y3="-0.4345"
                                 z3="1.3412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4810"
                                 y3="-0.6942"
                                 z3="0.5143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1899"
                                 y3="1.5328"
                                 z3="-0.3084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4159"
                                 y3="-1.6797"
                                 z3="-0.7863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1808"
                                 y3="0.3772"
                                 z3="-0.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8255"
                                 y3="-0.6980"
                                 z3="-0.2728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2366"
                                 y3="2.6301"
                                 z3="0.9761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2784"
                                 y3="2.0758"
                                 z3="-1.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0820"
                                 y3="-1.5918"
                                 z3="-0.9524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.1228"
                                 y3="-2.0625"
                                 z3="0.3368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3165"
                                 y3="-0.6271"
                                 z3="-0.4033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7803"
                                 y3="0.6836"
                                 z3="-1.6541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.8615"
                                 y3="0.6093"
                                 z3="1.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2168"
                                 y3="-1.4053"
                                 z3="1.7792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4807"
                                 y3="0.1715"
                                 z3="2.1424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6044"
                                 y3="-0.4147"
                                 z3="1.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4148"
                                 y3="2.2842"
                                 z3="-1.0712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.2357"
                                 y3="2.0173"
                                 z3="0.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.8913"
                                 y3="-1.6416"
                                 z3="-1.7733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6274"
                                 y3="-2.6672"
                                 z3="-0.3601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1502"
                                 y3="0.6635"
                                 z3="0.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3407"
                                 y3="0.0300"
                                 z3="-1.3579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1964"
                                 y3="3.0098"
                                 z3="1.3464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.2869"
                                 y3="3.4718"
                                 z3="0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3422"
                                 y3="2.3228"
                                 z3="1.8514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.4574"
                                 y3="1.3504"
                                 z3="-1.9932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7491"
                                 y3="2.9221"
                                 z3="-1.6463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.2512"
                                 y3="2.4393"
                                 z3="-0.8441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.5510"
                                 y3="-2.2974"
                                 z3="-1.6315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1014"
                                 y3="-2.3920"
                                 z3="-0.7070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.6143"
                                 y3="-2.8133"
                                 z3="0.9499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1723"
                                 y3="-2.0344"
                                 z3="0.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.6260"
                                 y3="0.3619"
                                 z3="-0.7530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.7069"
                                 y3="-1.3639"
                                 z3="-1.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.6624"
                                 y3="-1.7517"
                                 z3="1.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.967935 0.000000 5.262948 1.569444 0.000000 4.270870 2.511030 1.560820 0.000000 2.991859 2.370720 2.437772 1.566641 0.000000 4.016568 1.538540 2.431503 2.410971 1.542884 0.000000 6.411780 1.548498 2.480531 3.699338 3.770938 2.585690 0.000000 6.663914 2.457330 1.528304 2.665100 3.711698 3.345516 2.391883 0.000000 4.708015 1.553045 2.562206 3.366548 2.914027 2.492874 2.631997 3.700759 0.000000 7.304279 2.431934 2.382247 3.816697 4.458052 3.644901 1.533066 1.522418 3.476178 0.000000 2.384536 2.843834 3.102093 2.583476 1.525157 2.484517 4.377840 4.593601 2.500258 5.120777 0.000000 5.075460 3.523012 2.607135 1.543902 2.541496 3.099083 4.318516 2.956672 4.701722 4.296489 3.893662 0.000000 4.449172 3.721682 2.546008 1.539719 2.605289 3.804589 4.972008 3.620286 4.140029 4.849190 2.973223 2.469330 0.000000 3.443551 2.551162 3.128929 3.268429 2.490273 2.805325 3.956244 4.569813 1.509642 4.736658 1.346673 4.717865 3.680727 0.000000 7.163058 2.617710 3.789020 5.053494 4.892021 3.623903 1.521729 3.769982 2.955537 2.529820 5.169057 5.806442 6.231884 4.423114 0.000000 1.415817 4.336330 4.423494 3.569922 2.583484 3.792016 5.870051 5.915625 3.896853 6.574870 1.498378 4.690190 3.476082 2.495024 6.638728 0.000000 5.547391 2.187747 1.099460 2.192952 3.068178 3.280668 3.081018 2.125799 2.543826 2.758584 3.256839 3.426500 2.527663 3.022911 4.122142 4.479532 0.000000 2.600158 3.354961 3.398197 2.225695 1.095261 2.176764 4.631763 4.516473 3.934181 5.356030 2.171965 2.638058 3.088031 3.358334 5.765957 2.668791 4.085382 0.000000 3.854720 2.207066 3.417060 3.416839 2.215765 1.096715 3.063292 4.333902 2.656576 4.378275 2.701646 4.114586 4.698832 2.871409 3.696668 3.870018 4.140684 2.620059 0.000000 4.698959 2.200345 2.815170 2.707243 2.192601 1.095025 2.720542 3.283432 3.465317 3.666759 3.450765 2.814159 4.224415 3.889607 3.902773 4.640806 3.842580 2.478198 1.762021 0.000000 6.577893 2.170212 3.031589 3.943858 3.925724 2.569756 1.098734 2.737120 3.455502 2.137247 4.806150 4.206477 5.376917 4.619101 2.122269 6.244590 3.863482 4.583076 2.997390 2.276339 0.000000 7.329793 3.405675 2.187708 3.160774 4.459433 4.339059 3.374768 1.094096 4.448514 2.184704 5.245103 3.367641 3.701080 5.221599 4.623584 6.462937 2.360780 5.244577 5.353738 4.304819 3.780789 0.000000 6.797114 2.918169 2.199665 2.837057 3.813079 3.355567 2.727090 1.093825 4.370788 2.141341 4.975674 2.565298 3.978387 5.164186 4.188501 6.242942 3.050240 4.403836 4.353919 2.941332 2.618753 1.771799 0.000000 5.537976 2.190289 2.754782 3.823247 3.735482 3.445808 2.942418 3.729492 1.096187 3.376502 3.243899 5.203727 4.343203 2.137819 3.099882 4.540010 2.330898 4.806984 3.728804 4.334585 3.951663 4.269181 4.601146 0.000000 5.041744 2.189437 3.515829 4.301961 3.601254 2.866824 2.844844 4.481526 1.096145 3.973554 3.146758 5.531122 5.178981 2.104603 2.660517 4.440520 3.595229 4.499730 2.623294 3.787116 3.564606 5.311951 5.059125 1.765965 0.000000 8.247993 3.393927 3.364418 4.684161 5.355818 4.430050 2.193140 2.181042 4.494770 1.094426 6.139550 4.888480 5.754095 5.792087 2.923642 7.593438 3.794400 6.166422 5.119085 4.233305 2.396333 2.643099 2.415828 4.405075 4.868881 0.000000 7.642358 2.848413 2.729617 4.279600 4.948991 4.285230 2.183731 2.164301 3.435732 1.096768 5.328888 5.000515 5.054560 4.728101 2.701489 6.757319 2.659055 5.945281 4.955531 4.522358 3.051350 2.453753 3.047562 2.994389 3.953794 1.775432 0.000000 4.757349 4.360383 3.549895 2.185154 2.809035 3.661155 5.285383 4.048076 5.398086 5.375913 4.094552 1.096590 2.706960 5.145123 6.738175 4.558872 4.280368 2.493584 4.543131 3.391493 5.120854 4.405911 3.635968 5.977168 6.202154 5.972483 6.064464 0.000000 6.048222 4.113295 2.904005 2.193016 3.509294 4.001391 4.708467 2.836980 5.313295 4.319042 4.739187 1.095975 2.700756 5.445012 6.220955 5.533250 3.562912 3.703695 5.065027 3.687705 4.647777 2.904101 2.437183 5.631942 6.209487 4.794479 4.965393 1.765134 0.000000 5.411451 3.421632 2.885890 2.212835 2.788890 2.819822 3.932504 2.950056 4.794048 4.074442 4.282100 1.093432 3.457705 5.021328 5.408938 5.212645 3.894540 2.818609 3.770467 2.175306 3.562416 3.583120 2.252009 5.399669 5.465544 4.511954 4.954547 1.759058 1.768231 0.000000 4.366731 3.761605 2.765003 2.204405 2.904336 4.069520 5.096954 4.021768 3.761299 5.022607 2.700225 3.456114 1.094790 3.143363 6.168875 3.145559 2.359431 3.556135 4.833629 4.716908 5.684017 4.088520 4.602474 3.810093 4.811914 6.021253 5.016854 3.738269 3.715027 4.354890 0.000000 5.533555 4.280656 2.844715 2.182785 3.551075 4.563152 5.308424 3.515374 4.824250 4.863490 4.018739 2.687918 1.096295 4.579041 6.615930 4.553396 2.711090 4.030342 5.544708 4.840708 5.720389 3.278402 3.885679 4.851227 5.898249 5.667284 5.017358 3.027214 2.453289 3.712681 1.758485 0.000000 4.069556 4.522436 3.506986 2.187213 2.866121 4.278591 5.835905 4.564218 4.907436 5.832948 3.217181 2.721791 1.095538 4.198634 7.109192 3.275970 3.595633 2.969114 5.079511 4.639545 6.127691 4.674097 4.754628 5.233781 5.881916 6.708455 6.110488 2.497271 3.055738 3.742328 1.770947 1.770007 0.000000 3.723504 3.542552 4.090665 4.246548 3.489882 3.854120 4.840633 5.515012 2.228141 5.589059 2.116482 5.727782 4.403575 1.085822 5.076789 2.723117 3.784420 4.255670 3.769457 4.946271 5.573113 6.085439 6.185318 2.532787 2.549242 6.650800 5.424055 6.095900 6.421927 6.087778 3.666883 5.280762 4.852484 0.000000 7.354139 2.918529 3.934392 5.305634 5.217920 4.167628 2.181512 4.048922 2.779491 2.795886 5.228050 6.260715 6.275355 4.266307 1.094782 6.663073 3.967848 6.191906 4.262067 4.643133 3.056156 4.740349 4.700085 2.566055 2.513315 3.327280 2.519329 7.201873 6.616872 6.032241 6.036765 6.629351 7.211836 4.744310 0.000000 6.820110 2.894824 4.325357 5.372719 4.884640 3.523297 2.167510 4.544449 3.021986 3.483978 5.067673 6.144829 6.606696 4.332833 1.094607 6.464133 4.729977 5.657606 3.268842 3.857893 2.477404 5.487181 4.853422 3.428911 2.384369 3.897059 3.733357 6.970448 6.716704 5.688116 6.525104 7.137754 7.381147 4.927424 1.777661 0.000000 8.179157 3.547058 4.551939 5.855797 5.810769 4.480306 2.162173 4.192013 4.037169 2.785444 6.213756 6.426697 7.071053 5.510953 1.095540 7.692310 4.919466 6.637351 4.575534 4.552116 2.434739 4.970005 4.490785 4.097642 3.739873 2.755515 2.997360 7.399469 6.740515 5.924416 7.080667 7.352492 7.969133 6.166819 1.765109 1.767515 0.000000 2.041940 4.786691 4.509824 3.434632 2.859896 4.300632 6.325887 5.949233 4.528377 6.819954 2.143777 4.429735 2.939775 3.213820 7.253391 1.093710 4.508986 2.842146 4.599748 5.028377 6.694470 6.347263 6.255256 5.045892 5.236528 7.827541 7.000784 4.161948 5.154963 5.135625 2.686644 3.953374 2.492783 3.485579 7.269387 7.205769 8.277897 0.000000 2.043977 4.920823 5.093625 4.450777 3.527856 4.578632 6.433301 6.618975 4.147779 7.147405 2.165493 5.688602 4.211356 2.639677 7.016790 1.095100 4.961834 3.731899 4.533044 5.521990 6.923254 7.126402 7.066194 4.653632 4.588236 8.203130 7.188289 5.610837 6.477989 6.227023 3.633466 5.234747 4.081153 2.405818 6.897459 6.805491 8.101823 1.764844 0.000000 0.972666 4.904624 5.481209 4.701296 3.256635 3.939078 6.265900 6.867244 4.514422 7.317539 2.550240 5.564701 5.080790 3.331149 6.840607 1.947184 5.789746 2.985899 3.519988 4.674656 6.421683 7.625391 7.015730 5.411420 4.638480 8.245625 7.648425 5.365848 6.579600 5.756115 4.934921 6.175836 4.850281 3.533062 7.042779 6.368931 7.855625 2.843095 2.294842 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8618465 0.4418787 0.3496292</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.88963 -9.88669 -9.88579 -9.88494 -9.87826 -9.87586 -9.87485 -9.87433 -9.87199 -9.87052 -9.86787 -0.94087 -0.79766 -0.74219 -0.71814 -0.67831 -0.66457 -0.65636 -0.61235 -0.60492 -0.58795 -0.55943 -0.55214 -0.51440 -0.49479 -0.46226 -0.45754 -0.44794 -0.42650 -0.41371 -0.39921 -0.39009 -0.38804 -0.38296 -0.37485 -0.36560 -0.36038 -0.35681 -0.34024 -0.33577 -0.32912 -0.32668 -0.31456 -0.30908 -0.30249 -0.28024 -0.27725 -0.27452 -0.26864 -0.26659 -0.26009 -0.25237 -0.24598 -0.23882 -0.21538 -0.19997</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.01481 0.05806 0.07447 0.08048 0.08826 0.09695 0.10434 0.11050 0.11953 0.12207 0.12746 0.13779 0.14311 0.14694 0.14817 0.15342 0.16092 0.16164 0.16331 0.16624 0.16895 0.17286 0.17788 0.18243 0.18749 0.19279 0.19895 0.20326 0.20666 0.21238 0.21682 0.22456 0.22648 0.23374 0.24106 0.25256 0.25578 0.25814 0.26746 0.27332 0.28051 0.28614 0.29630 0.30388 0.31304 0.31625 0.33049 0.33342 0.34167 0.35799 0.36275 0.37138 0.37823 0.39428 0.40290 0.41059 0.41753 0.42235 0.42506 0.43275 0.43580 0.44417 0.45430 0.46364 0.46874 0.48239 0.49727 0.50051 0.50418 0.52660 0.53389 0.54101 0.55314 0.55668 0.57612 0.58822 0.60535 0.61439 0.63416 0.65351 0.65977 0.67558 0.70859 0.71093 0.73164 0.73779 0.77262 0.80989 0.83016 0.85024 0.86356 0.88647 0.92106 0.93505 0.94651 0.95987 0.97377 0.98007 0.99084 1.01163 1.02334 1.03406 1.05004 1.08047 1.08848 1.09713 1.10733 1.11356 1.12739 1.14883 1.16219 1.16517 1.18567 1.18754 1.20151 1.21042 1.22332 1.23165 1.24594 1.25799 1.29329 1.31984 1.35252 1.37615 1.39962 1.42523 1.50443 1.51521 1.53055 1.60774 1.71492 22.41203 22.53341 22.57022 22.60082 22.62315 22.64109 22.66425 22.67510 22.69315 22.70579 22.73052 22.74493 22.76038 22.76718 22.78963 41.50258</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13227 0.85955 0.94371 0.88800 1.27941 1.10702 1.08391 0.50105 0.30570 0.31655 1.17435 0.81386 0.72112 0.52851 0.87223 0.86019 0.85118 -0.04052 -0.07253 -0.14713 1.17432 0.81392 0.71923 0.62598 0.86713 0.85325 0.90698 0.04796 0.03377 0.16773 1.17439 0.81391 0.72717 0.49642 0.85414 0.85613 0.85553 -0.01283 -0.05554 -0.09920 1.17430 0.81388 0.71975 0.65788 0.89328 0.86131 0.88133 0.10578 0.03660 0.18118 1.17427 0.81404 0.72190 0.66726 0.87485 0.91159 0.88767 0.15981 0.35526 0.13936 1.17429 0.81402 0.72339 0.56485 0.86329 0.86952 0.90395 0.04645 0.03289 0.15166 1.17423 0.81413 0.72326 0.62626 0.86450 0.89780 0.92581 0.09175 0.14779 0.28048 1.17424 0.81407 0.72549 0.66508 0.87581 0.90823 0.90708 0.10672 0.18284 0.20534 1.17428 0.81412 0.72621 0.60959 0.90152 0.86701 0.90554 0.19284 0.10794 0.18561 1.17441 0.81388 0.75429 0.37500 0.90203 0.84799 0.83139 -0.15988 -0.02168 0.03488 1.17423 0.81419 0.72570 0.70681 0.92453 0.89363 0.90299 0.25417 0.20239 0.20918 1.17422 0.81417 0.72534 0.71970 0.90827 0.91932 0.89564 0.22238 0.23942 0.20204 1.17439 0.81400 0.74372 0.57689 0.89883 0.86770 0.84056 0.14578 0.20291 0.20572 1.17420 0.81425 0.72577 0.69833 0.91440 0.89271 0.92201 0.22539 0.16770 0.23950 1.17429 0.81411 0.74048 0.66772 0.88690 0.97765 0.77648 0.12203 0.28230 0.08766 0.52406 0.23456 0.51968 0.21135 0.51928 0.23921 0.52143 0.25186 0.52349 0.24642 0.52130 0.24714 0.52209 0.25095 0.51790 0.25786 0.51822 0.25637 0.52118 0.25406 0.51930 0.27507 0.51540 0.26202 0.51616 0.26000 0.51916 0.25793 0.51634 0.25083 0.51563 0.26750 0.51656 0.27220 0.52173 0.25688 0.51732 0.26262 0.51665 0.26930 0.51559 0.26602 0.52091 0.24775 0.52315 0.27422 0.49770 0.16265</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6017 -0.9715 -0.6877</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9956</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.1653 -95.2103 -98.3040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6043 -4.0148 -0.2058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6055 5.3496 2.2559 -3.6043 -4.0148 -0.2058</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.0401 -16.2630 1.4090 21.0227 -9.9403 -16.1115 0.4018 -7.1608 2.1787 -2.5281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3062.8341 -1400.9507 -536.6497 -53.9405 -87.5753 -71.0665 -16.0396 19.4332 0.1223 -656.4520 -554.3714 -313.2883 -6.2831 21.9587 -23.8625</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.068439"
                                 y3="-0.901441"
                                 z3="0.742364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.995787"
                                 y3="-0.569527"
                                 z3="0.15066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.821282"
                                 y3="0.829309"
                                 z3="-0.580112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.482154"
                                 y3="1.507627"
                                 z3="0.010164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.178665"
                                 y3="0.269518"
                                 z3="0.718113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.026796"
                                 y3="-0.459144"
                                 z3="1.364388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.523085"
                                 y3="-0.672151"
                                 z3="0.503487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.195151"
                                 y3="1.541776"
                                 z3="-0.456209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.45755"
                                 y3="-1.70757"
                                 z3="-0.761743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.200902"
                                 y3="0.364464"
                                 z3="-0.437253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.817329"
                                 y3="-0.686385"
                                 z3="-0.293453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.196378"
                                 y3="2.608716"
                                 z3="1.065938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.336518"
                                 y3="2.144316"
                                 z3="-1.11348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.04607"
                                 y3="-1.595144"
                                 z3="-0.958564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.164287"
                                 y3="-2.072276"
                                 z3="0.456192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.31369"
                                 y3="-0.618502"
                                 z3="-0.505525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.640525"
                                 y3="0.640566"
                                 z3="-1.657661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.941741"
                                 y3="0.597631"
                                 z3="1.448284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.251873"
                                 y3="-1.442996"
                                 z3="1.785186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.474862"
                                 y3="0.140628"
                                 z3="2.17738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.638964"
                                 y3="-0.287567"
                                 z3="1.540231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.382498"
                                 y3="2.257296"
                                 z3="-1.27747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.273452"
                                 y3="2.101461"
                                 z3="0.494743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.966029"
                                 y3="-1.68198"
                                 z3="-1.749011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.689443"
                                 y3="-2.704186"
                                 z3="-0.329675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.20885"
                                 y3="0.657569"
                                 z3="-0.088369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.312471"
                                 y3="-0.064265"
                                 z3="-1.454552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.150204"
                                 y3="2.99517"
                                 z3="1.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.344449"
                                 y3="3.460435"
                                 z3="0.613503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.406959"
                                 y3="2.243244"
                                 z3="1.915225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.576598"
                                 y3="1.411117"
                                 z3="-1.904522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.787618"
                                 y3="2.980778"
                                 z3="-1.586636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.286407"
                                 y3="2.551787"
                                 z3="-0.717053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.515462"
                                 y3="-2.291588"
                                 z3="-1.670252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.125924"
                                 y3="-2.506881"
                                 z3="-0.559914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.664417"
                                 y3="-2.77745"
                                 z3="1.146743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.22921"
                                 y3="-2.017398"
                                 z3="0.751113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.64548"
                                 y3="0.400076"
                                 z3="-0.770689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.625528"
                                 y3="-1.314796"
                                 z3="-1.312391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.758943"
                                 y3="-1.776338"
                                 z3="1.09142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.109469 0.000000 5.352925 1.587836 0.000000 4.381913 2.553159 1.583505 0.000000 3.118097 2.398800 2.449192 1.587209 0.000000 4.165753 1.557005 2.464224 2.441545 1.549760 0.000000 6.599835 1.570877 2.514896 3.745165 3.825670 2.649147 0.000000 6.829235 2.502871 1.552572 2.717836 3.792137 3.466990 2.435166 0.000000 4.837020 1.554774 2.569250 3.437496 2.962440 2.502909 2.634262 3.697413 0.000000 7.472439 2.465870 2.428803 3.882256 4.530397 3.741549 1.555314 1.548534 3.453202 0.000000 2.487300 2.850354 3.056430 2.586226 1.531310 2.490156 4.412993 4.592514 2.537162 5.129095 0.000000 5.236292 3.515711 2.628955 1.552006 2.560804 3.090412 4.298363 3.028977 4.732692 4.340250 3.915752 0.000000 4.492682 3.795082 2.582601 1.548511 2.625742 3.844017 5.044165 3.642492 4.263734 4.920705 2.986050 2.503088 0.000000 3.536820 2.539970 3.083536 3.299034 2.511133 2.799579 3.965901 4.538517 1.520609 4.706230 1.364938 4.742681 3.753921 0.000000 7.332467 2.655936 3.870761 5.129443 4.941035 3.642919 1.540690 3.851373 2.990451 2.595629 5.224860 5.794614 6.364021 4.467246 0.000000 1.485574 4.359423 4.381747 3.578261 2.616142 3.831555 5.923590 5.917479 3.933696 6.588687 1.512837 4.754162 3.451374 2.510214 6.708393 0.000000 5.505656 2.204668 1.108787 2.189485 3.015200 3.273959 3.152430 2.161603 2.519899 2.849765 3.108522 3.462948 2.542852 2.886475 4.265824 4.306795 0.000000 2.695994 3.416893 3.435456 2.242025 1.105935 2.235833 4.737051 4.651062 3.994342 5.482371 2.167446 2.690157 3.053059 3.376892 5.846723 2.679289 4.039410 0.000000 3.993362 2.234117 3.451038 3.451074 2.220426 1.105754 3.152355 4.463255 2.657090 4.486402 2.709955 4.115431 4.737883 2.860430 3.719189 3.911760 4.121990 2.670826 0.000000 4.877168 2.209813 2.863223 2.735213 2.209123 1.105190 2.767262 3.443602 3.471970 3.783874 3.470318 2.788786 4.257420 3.893620 3.884898 4.703975 3.871036 2.565230 1.786008 0.000000 6.782529 2.170355 3.007862 3.912187 3.944682 2.623696 1.111832 2.743946 3.474775 2.156702 4.835288 4.080757 5.362900 4.640389 2.153205 6.303073 3.883517 4.666357 3.122813 2.296224 0.000000 7.461363 3.457376 2.227746 3.228969 4.540429 4.461815 3.431215 1.105232 4.437518 2.226783 5.222269 3.502237 3.724344 5.167018 4.728845 6.427493 2.406830 5.374315 5.478315 4.478320 3.805462 0.000000 7.021276 2.980771 2.209634 2.860214 3.914463 3.515742 2.784837 1.106204 4.402837 2.178517 5.012767 2.585273 3.952228 5.176506 4.267921 6.294036 3.071401 4.575871 4.539348 3.148183 2.633268 1.782390 0.000000 5.671161 2.201633 2.773779 3.919889 3.807198 3.474297 2.918549 3.684384 1.110812 3.302015 3.294987 5.261673 4.510672 2.163536 3.138087 4.581837 2.347023 4.886148 3.745790 4.356568 3.944897 4.212675 4.588923 0.000000 5.199674 2.209375 3.544811 4.384918 3.664779 2.889492 2.861043 4.506813 1.110721 3.966814 3.218189 5.564112 5.312894 2.153481 2.672405 4.517309 3.599070 4.581076 2.636155 3.797938 3.624531 5.327387 5.126694 1.770853 0.000000 8.463696 3.447706 3.427379 4.768420 5.461347 4.565865 2.227163 2.229824 4.485484 1.106160 6.177630 4.954336 5.832014 5.783264 2.973165 7.641399 3.898193 6.339926 5.274527 4.398126 2.451563 2.703452 2.484071 4.329794 4.872971 0.000000 7.746299 2.863394 2.787319 4.360668 5.000219 4.347185 2.196947 2.196466 3.366157 1.109574 5.296229 5.080327 5.158223 4.646125 2.775790 6.716684 2.770801 6.039148 5.010125 4.613560 3.077694 2.507160 3.093490 2.865223 3.887777 1.786336 0.000000 4.922650 4.365670 3.576325 2.190185 2.828213 3.650926 5.280236 4.125881 5.448999 5.431310 4.137244 1.106462 2.728539 5.195279 6.732482 4.653073 4.306683 2.524936 4.538966 3.359522 5.013858 4.537144 3.670933 6.060612 6.254124 6.051407 6.151591 0.000000 6.206137 4.108414 2.928295 2.204710 3.537339 4.003477 4.672989 2.872392 5.349054 4.341481 4.763609 1.105719 2.745959 5.473921 6.211854 5.592130 3.632837 3.757548 5.076621 3.672035 4.491230 3.029352 2.362619 5.693177 6.245891 4.825172 5.050695 1.785494 0.000000 5.594089 3.372253 2.897859 2.227310 2.800513 2.784034 3.869175 3.051784 4.772594 4.107321 4.290506 1.104027 3.496078 5.010307 5.324974 5.281368 3.922836 2.905593 3.746910 2.119983 3.395213 3.754498 2.349823 5.398756 5.440260 4.580735 5.012185 1.785030 1.783240 0.000000 4.308503 3.842381 2.800426 2.207520 2.887874 4.093229 5.190945 4.042372 3.894857 5.106160 2.655750 3.487532 1.104973 3.195919 6.339005 3.015631 2.360153 3.469351 4.849206 4.741788 5.702878 4.096786 4.588674 4.007042 4.954877 6.110455 5.126619 3.754192 3.772343 4.383766 0.000000 5.591034 4.336289 2.868879 2.193913 3.579905 4.604876 5.354742 3.499357 4.920518 4.906574 4.022526 2.743017 1.106723 4.626050 6.732314 4.528207 2.742486 4.027671 5.588022 4.881406 5.674579 3.266289 3.804667 4.984271 6.006703 5.710236 5.108861 3.080384 2.520369 3.772798 1.785323 0.000000 4.150942 4.611760 3.555758 2.207814 2.914712 4.330013 5.917322 4.601361 5.066895 5.913817 3.299277 2.747820 1.107013 4.335182 7.243516 3.339279 3.620006 2.937040 5.134084 4.670764 6.116906 4.711631 4.739574 5.437652 6.052355 6.794974 6.223751 2.506154 3.085032 3.778665 1.793053 1.785099 0.000000 3.777688 3.547899 4.048305 4.280837 3.518094 3.865935 4.863905 5.471493 2.249276 5.551486 2.136207 5.765388 4.474290 1.100847 5.144891 2.718351 3.639501 4.272536 3.775820 4.968031 5.619836 6.003392 6.192088 2.556486 2.613234 6.630809 5.321319 6.161076 6.462243 6.092295 3.710613 5.323025 4.996122 0.000000 7.485468 2.965761 4.054867 5.427661 5.279321 4.183391 2.204648 4.155565 2.792822 2.874942 5.274558 6.312720 6.469426 4.289024 1.105814 6.711003 4.157966 6.273124 4.247453 4.640065 3.094042 4.874931 4.803730 2.599916 2.455276 3.377696 2.607979 7.258631 6.687479 6.006894 6.266769 6.817945 7.410003 4.777203 0.000000 7.001020 2.941331 4.403167 5.436415 4.923110 3.518374 2.205909 4.630916 3.107608 3.559281 5.150997 6.099300 6.733489 4.426949 1.106346 6.567253 4.862474 5.718285 3.270034 3.790981 2.520912 5.595083 4.937785 3.531284 2.466921 3.963600 3.814195 6.926793 6.676661 5.558241 6.696306 7.248800 7.509005 5.063883 1.788540 0.000000 8.372360 3.593312 4.635717 5.930578 5.871642 4.523775 2.186749 4.273493 4.075554 2.853576 6.278801 6.409826 7.195408 5.561462 1.106368 7.773762 5.074014 6.738327 4.634581 4.559214 2.478690 5.079222 4.566805 4.124497 3.764269 2.803674 3.085465 7.388101 6.716916 5.841046 7.246689 7.457573 8.092356 6.240147 1.782028 1.784034 0.000000 2.040140 4.830153 4.491383 3.441371 2.884226 4.333870 6.389397 5.959476 4.612712 6.854590 2.179515 4.488607 2.913964 3.282245 7.347836 1.103584 4.383423 2.804567 4.630981 5.073031 6.731081 6.327923 6.287272 5.153454 5.350000 7.888116 7.006880 4.241688 5.215488 5.199391 2.566721 3.936137 2.545549 3.548415 7.372025 7.320384 8.376801 0.000000 2.142207 4.904335 4.990745 4.426740 3.552484 4.608336 6.443279 6.540135 4.138721 7.084203 2.168575 5.727955 4.152661 2.618663 7.057142 1.110451 4.705514 3.756839 4.581808 5.577630 6.959635 6.989810 7.052270 4.626863 4.638439 8.171043 7.051232 5.697152 6.501740 6.272010 3.461118 5.155668 4.134990 2.352566 6.897057 6.910145 8.151601 1.798507 0.000000 0.991501 4.994885 5.528279 4.763495 3.314019 4.017628 6.405370 6.989726 4.606273 7.440384 2.622162 5.649887 5.108939 3.405135 6.958606 2.022144 5.723127 3.010864 3.590539 4.772753 6.584154 7.720048 7.196050 5.513829 4.761150 8.414365 7.708312 5.451411 6.670084 5.847259 4.888575 6.215377 4.916462 3.595208 7.117724 6.501141 7.999031 2.866549 2.451351 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8456724 0.4291223 0.3409729</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= 206 206 206 206 207 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10440 NPrTT= 51768 LenC2= 9931 LenP2D= 33333.</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= 208 RedAO= T EigKep= 1.07D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 204 205 205 205 206 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.867034507305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.977802125579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110767618274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.266763497452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.288961371873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.272871150509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006107653057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.277626115008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004754964499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278400620741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774505733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278425680818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025060077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278429246468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003565650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278656892097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227645629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657873664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000981568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657831285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657916791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657918003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657918175</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">-660.278657918251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.278657918261</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">-660.278657918</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">6.576779563020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.011911584842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.455594011465e+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=240953610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151334 IEndB=      151334 NGot=  4160749568 MDV=  3924360519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3924360519 LenY=  3924316814</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=  21736 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">-6.30161883e-01 -3.82236654e-01 -2.70546911e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025721731 0.011664395 0.030134869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770955 -0.003329750 0.000938789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495896 -0.001210123 0.003896360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006428500 0.008281215 -0.005435372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001200436 -0.005320724 0.007223772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004968279 -0.002820540 -0.002567797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007246601 -0.007523178 -0.008007764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692018 0.006422858 -0.005864982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051937 0.001936631 0.004871899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006529253 0.004593754 0.003486067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000621465 0.011511162 0.000762796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252495 -0.001338878 0.001027993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873624 -0.001137871 -0.000403696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008855015 -0.000175825 -0.000391926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165891 -0.003961654 0.003088082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011539213 0.000685019 -0.022376273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747700 -0.000364091 -0.005520886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008394380 0.003458177 0.000440474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736329 -0.005322604 0.002153485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985557 0.004592737 0.003430197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740110 0.003077520 0.006731674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501935 0.007220549 -0.003392078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001773166 0.004088162 0.005885223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005401403 -0.001071117 -0.007066441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005507597 -0.008581329 0.001582986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008326719 0.000380439 0.001023393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444410 -0.003912115 -0.006406998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006417032 0.001347275 0.000854894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003762031 0.004162730 -0.002701590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004214515 -0.002089598 0.005845014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134648 -0.006231492 -0.003686253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003471337 0.005601861 -0.001717063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006568510 0.003464372 0.001908947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004285214 -0.006149445 -0.006194833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712212 -0.002560553 -0.006142768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122852 -0.007435530 0.003218130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006736793 -0.000282075 0.001973528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004748368 0.006918635 0.002485442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001336686 -0.005503013 -0.013065372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003039125 -0.013085987 0.007978078</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030134869</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006472943</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290134215779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290164506224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030290445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290161732371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002773853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166063390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004331019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166113693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166123067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166124703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166124747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290166124753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-660.290166125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.567280791954e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.982353615441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.441371320247e+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=240953610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151334 IEndB=      151334 NGot=  4160749568 MDV=  3924360519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3924360519 LenY=  3924316814</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.751449 -9.936923 -9.905897 -9.899562 -9.898001 -9.897148 -9.893135 -9.892851 -9.892652 -9.884985 -9.884247 -9.882529 -9.881140 -9.879365 -9.875750 -9.874067 -0.914260 -0.790963 -0.735556 -0.714495 -0.675323 -0.660731 -0.653498 -0.610312 -0.602031 -0.586910 -0.556546 -0.552165 -0.512822 -0.492682 -0.458022 -0.449694 -0.443880 -0.420253 -0.406138 -0.395502 -0.387490 -0.382826 -0.378574 -0.372196 -0.363238 -0.358088 -0.353927 -0.342246 -0.335268 -0.330214 -0.327644 -0.313330 -0.309595 -0.302131 -0.280915 -0.279859 -0.276283 -0.272447 -0.267447 -0.261045 -0.250053 -0.247808 -0.243381 -0.214875 -0.202365 -0.024785 0.055632 0.069740 0.076699 0.085876 0.093408 0.102010 0.102564 0.114831 0.117443 0.122425 0.131490 0.134750 0.140124 0.140990 0.148384 0.152932 0.155088 0.155385 0.157656 0.163928 0.167556 0.172602 0.178411 0.181165 0.184816 0.192937 0.196466 0.201730 0.204748 0.208509 0.215685 0.218920 0.226361 0.233982 0.241227 0.244287 0.248360 0.261347 0.264911 0.274103 0.286223 0.290875 0.298092 0.307011 0.310201 0.324734 0.331170 0.334317 0.348326 0.355468 0.361560 0.371009 0.385194 0.395697 0.402754 0.406070 0.415510 0.415673 0.418283 0.425201 0.430812 0.439559 0.453902 0.456565 0.467088 0.481298 0.486746 0.492210 0.518001 0.526034 0.536869 0.544976 0.549029 0.569796 0.577266 0.603185 0.604647 0.631437 0.645797 0.650115 0.674412 0.698497 0.703264 0.722607 0.747544 0.771160 0.797329 0.814568 0.847331 0.860354 0.881743 0.913608 0.929703 0.950043 0.950150 0.963893 0.974935 0.981224 1.009327 1.016065 1.024418 1.039233 1.062255 1.076847 1.093714 1.096863 1.104714 1.112735 1.140622 1.145056 1.156578 1.167573 1.171541 1.187387 1.204613 1.211575 1.215370 1.235589 1.244834 1.280617 1.304035 1.325535 1.356122 1.387683 1.422695 1.481153 1.491917 1.519780 1.584630 1.683109 22.403707 22.529816 22.563522 22.593248 22.614735 22.633231 22.657084 22.666542 22.679773 22.696728 22.716386 22.731166 22.744723 22.750008 22.774403 41.488630</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.119131 15.958556 15.960220 15.954740 15.958604 15.955645 15.958281 15.956192 15.956722 15.957167 15.957537 15.957131 15.956084 15.956670 15.955939 15.955864 2.537580 1.278471 1.382722 1.399760 1.494052 1.394993 1.406981 1.354945 1.541396 1.435743 1.440225 1.364401 1.362231 1.252876 1.223071 1.421664 1.136954 1.170198 1.136519 1.025506 1.038186 1.165947 1.167094 1.062068 1.075078 1.068007 1.164329 1.155361 1.055779 1.244105 1.180276 1.181538 1.201583 1.142853 1.392743 1.324409 1.298431 1.491052 1.584815 1.391556 1.337792 1.404980 1.506615 2.034047 1.460624 1.518354 1.305376 1.088023 1.096553 1.089249 1.155060 1.126408 1.248069 1.159571 1.101338 1.204067 1.279817 1.248679 1.244541 1.159459 1.279014 1.210393 1.213194 1.192913 1.007861 1.314074 1.156222 1.129058 1.269896 1.150165 1.187114 1.559191 1.099208 1.208164 1.167376 1.268314 1.351234 1.329173 1.380283 1.374377 1.378691 1.574203 1.261088 1.307509 1.443422 1.554099 1.419575 1.315551 1.503259 1.665506 1.591550 1.702084 1.475281 1.647144 1.747125 1.698118 1.703139 1.729912 1.833633 2.095210 2.028273 1.945296 2.090252 1.969015 1.909936 2.428357 2.033357 2.477804 2.172799 2.152549 2.143536 2.217162 2.292418 2.231133 2.404446 2.224355 2.077421 1.967946 1.878848 2.125502 1.979710 2.061409 2.129192 1.977842 2.242354 2.088069 2.295911 2.134251 2.082972 2.064010 2.277365 2.166706 2.447614 2.342743 2.761084 2.847998 2.933779 2.815188 2.915330 2.915393 3.037458 3.054508 3.027696 2.999799 2.873113 2.841843 2.878686 2.952310 2.763707 2.748868 2.848176 2.699822 2.892561 2.766160 2.689423 2.771001 2.690179 2.664131 2.744846 2.718896 2.835844 2.830685 2.774841 2.799947 2.725258 2.829840 2.800868 2.789027 2.914889 2.879614 3.006594 3.059618 3.013829 3.094218 3.684199 4.409540 57.413993 57.415871 57.415360 57.404286 57.399464 57.398387 57.399573 57.402891 57.394671 57.397125 57.390448 57.389330 57.385534 57.393304 57.395737 105.851645</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.567280791954D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1968.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T21:10:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.417170 0.438753 -0.210267 0.389870 -0.325301 -0.706022 -0.144297 -0.546029 -0.564896 -0.484670 0.447697 -0.807809 -0.820517 -0.470487 -0.774266 -0.529615 0.241384 0.268978 0.241508 0.226716 0.230090 0.231562 0.226957 0.224235 0.225412 0.224766 0.205634 0.222573 0.223840 0.222917 0.232832 0.216868 0.211238 0.221396 0.220062 0.214049 0.218392 0.231339 0.202631 0.339646</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.89715 -9.89314 -9.89285 -9.89265 -9.88498 -9.88425 -9.88253 -9.88114 -9.87936 -9.87575 -9.87407 -0.91426 -0.79096 -0.73556 -0.71449 -0.67532 -0.66073 -0.65350 -0.61031 -0.60203 -0.58691 -0.55655 -0.55217 -0.51282 -0.49268 -0.45802 -0.44969 -0.44388 -0.42025 -0.40614 -0.39550 -0.38749 -0.38283 -0.37857 -0.37220 -0.36324 -0.35809 -0.35393 -0.34225 -0.33527 -0.33021 -0.32764 -0.31333 -0.30960 -0.30213 -0.28091 -0.27986 -0.27628 -0.27245 -0.26745 -0.26104 -0.25005 -0.24781 -0.24338 -0.21488 -0.20236</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02478 0.05563 0.06974 0.07670 0.08588 0.09341 0.10201 0.10256 0.11483 0.11744 0.12243 0.13149 0.13475 0.14012 0.14099 0.14838 0.15293 0.15509 0.15539 0.15766 0.16393 0.16756 0.17260 0.17841 0.18117 0.18482 0.19294 0.19647 0.20173 0.20475 0.20851 0.21568 0.21892 0.22636 0.23398 0.24123 0.24429 0.24836 0.26135 0.26491 0.27410 0.28622 0.29088 0.29809 0.30701 0.31020 0.32473 0.33117 0.33432 0.34833 0.35547 0.36156 0.37101 0.38519 0.39570 0.40275 0.40607 0.41551 0.41567 0.41828 0.42520 0.43081 0.43956 0.45390 0.45657 0.46709 0.48130 0.48675 0.49221 0.51800 0.52603 0.53687 0.54498 0.54903 0.56980 0.57727 0.60319 0.60465 0.63144 0.64580 0.65011 0.67441 0.69850 0.70326 0.72261 0.74754 0.77116 0.79733 0.81457 0.84733 0.86035 0.88174 0.91361 0.92970 0.95004 0.95015 0.96389 0.97493 0.98122 1.00933 1.01607 1.02442 1.03923 1.06226 1.07685 1.09371 1.09686 1.10471 1.11273 1.14062 1.14506 1.15658 1.16757 1.17154 1.18739 1.20461 1.21158 1.21537 1.23559 1.24483 1.28062 1.30403 1.32553 1.35612 1.38768 1.42269 1.48115 1.49192 1.51978 1.58463 1.68311 22.40371 22.52982 22.56352 22.59325 22.61474 22.63323 22.65708 22.66654 22.67977 22.69673 22.71639 22.73117 22.74472 22.75001 22.77440 41.48863</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.75145 -9.93692 -9.90590 -9.89956 -9.89800 -9.89715 -9.89314 -9.89285 -9.89265 -9.88498 -9.88425 -9.88253 -9.88114 -9.87936 -9.87575 -9.87407 -0.91426 -0.79096 -0.73556 -0.71449 -0.67532 -0.66073 -0.65350 -0.61031 -0.60203 -0.58691 -0.55655 -0.55217 -0.51282 -0.49268 -0.45802 -0.44969 -0.44388 -0.42025 -0.40614 -0.39550 -0.38749 -0.38283 -0.37857 -0.37220 -0.36324 -0.35809 -0.35393 -0.34225 -0.33527 -0.33021 -0.32764 -0.31333 -0.30960 -0.30213 -0.28091 -0.27986 -0.27628 -0.27245 -0.26745 -0.26104 -0.25005 -0.24781 -0.24338 -0.21488 -0.20236 -0.02478 0.05563 0.06974 0.07670 0.08588 0.09341 0.10201 0.10256 0.11483 0.11744 0.12243 0.13149 0.13475 0.14012 0.14099 0.14838 0.15293 0.15509 0.15539 0.15766 0.16393 0.16756 0.17260 0.17841 0.18117 0.18482 0.19294 0.19647 0.20173 0.20475 0.20851 0.21568 0.21892 0.22636 0.23398 0.24123 0.24429 0.24836 0.26135 0.26491 0.27410 0.28622 0.29088 0.29809 0.30701 0.31020 0.32473 0.33117 0.33432 0.34833 0.35547 0.36156 0.37101 0.38519 0.39570 0.40275 0.40607 0.41551 0.41567 0.41828 0.42520 0.43081 0.43956 0.45390 0.45657 0.46709 0.48130 0.48675 0.49221 0.51800 0.52603 0.53687 0.54498 0.54903 0.56980 0.57727 0.60319 0.60465 0.63144 0.64580 0.65011 0.67441 0.69850 0.70326 0.72261 0.74754 0.77116 0.79733 0.81457 0.84733 0.86035 0.88174 0.91361 0.92970 0.95004 0.95015 0.96389 0.97493 0.98122 1.00933 1.01607 1.02442 1.03923 1.06226 1.07685 1.09371 1.09686 1.10471 1.11273 1.14062 1.14506 1.15658 1.16757 1.17154 1.18739 1.20461 1.21158 1.21537 1.23559 1.24483 1.28062 1.30403 1.32553 1.35612 1.38768 1.42269 1.48115 1.49192 1.51978 1.58463 1.68311 22.40371 22.52982 22.56352 22.59325 22.61474 22.63323 22.65708 22.66654 22.67977 22.69673 22.71639 22.73117 22.74472 22.75001 22.77440 41.48863</array>
                        <matrix cols="208"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="208">0.58058 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 -0.12672 0.00927 -0.01421 -0.00902 0.02305 0.00671 -0.00697 -0.00734 0.02181 -0.00764 0.00733 0.00112 0.00082 -0.00086 0.00124 -0.01777 0.00101 -0.01017 -0.00521 -0.00811 0.00901 -0.00938 0.00034 -0.00129 0.00289 -0.00588 0.00938 -0.01187 0.00510 0.01634 0.00868 0.00274 -0.00411 -0.00199 0.01492 -0.01883 -0.00201 0.02203 -0.02268 0.01101 -0.00058 -0.00425 0.00945 -0.00033 0.00205 -0.02052 0.04447 -0.01607 -0.00843 0.00951 0.00862 0.00433 0.00487 0.00447 -0.00223 0.00869 0.00679 0.00759 -0.00781 0.00471 -0.00685 0.00259 -0.00440 0.00653 -0.00461 0.00557 0.00805 -0.00702 0.00188 -0.00773 0.00244 -0.00545 0.00425 0.00243 0.00746 0.00450 0.00399 -0.00053 0.00209 -0.00517 0.00437 -0.00792 0.00416 0.00132 -0.01143 0.00749 -0.01191 -0.00775 -0.00440 -0.00649 -0.00477 -0.00619 0.00540 0.00006 0.00762 0.00187 0.00184 -0.00042 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                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.92660414e-01 -3.29153160e-01 -2.58335695e-01</array>
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               <property dictRef="cc:multipole">
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                  </list>
               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.912E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.841E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.8900421,4.5595023,2.3305399,-1.7465879,-2.6978418,-0.0039161</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7926604 -0.3291532 -0.2583357</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.06844"
                        y3="-0.90144"
                        z3="0.74236"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.99579"
                        y3="-0.56953"
                        z3="0.15066"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.82128"
                        y3="0.82931"
                        z3="-0.58011"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.48215"
                        y3="1.50763"
                        z3="0.01016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.17867"
                        y3="0.26952"
                        z3="0.71811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0268"
                        y3="-0.45914"
                        z3="1.36439"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.52309"
                        y3="-0.67215"
                        z3="0.50349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19515"
                        y3="1.54178"
                        z3="-0.45621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.45755"
                        y3="-1.70757"
                        z3="-0.76174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2009"
                        y3="0.36446"
                        z3="-0.43725"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.81733"
                        y3="-0.68639"
                        z3="-0.29345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.19638"
                        y3="2.60872"
                        z3="1.06594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.33652"
                        y3="2.14432"
                        z3="-1.11348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.04607"
                        y3="-1.59514"
                        z3="-0.95856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.16429"
                        y3="-2.07228"
                        z3="0.45619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.31369"
                        y3="-0.6185"
                        z3="-0.50553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.64053"
                        y3="0.64057"
                        z3="-1.65766"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.94174"
                        y3="0.59763"
                        z3="1.44828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.25187"
                        y3="-1.4430"
                        z3="1.78519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.47486"
                        y3="0.14063"
                        z3="2.17738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.63896"
                        y3="-0.28757"
                        z3="1.54023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3825"
                        y3="2.2573"
                        z3="-1.27747"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.27345"
                        y3="2.10146"
                        z3="0.49474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.96603"
                        y3="-1.68198"
                        z3="-1.74901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.68944"
                        y3="-2.70419"
                        z3="-0.32968"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.20885"
                        y3="0.65757"
                        z3="-0.08837"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.31247"
                        y3="-0.06427"
                        z3="-1.45455"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1502"
                        y3="2.99517"
                        z3="1.4723"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.34445"
                        y3="3.46044"
                        z3="0.6135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.40696"
                        y3="2.24324"
                        z3="1.91523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5766"
                        y3="1.41112"
                        z3="-1.90452"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.78762"
                        y3="2.98078"
                        z3="-1.58664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.28641"
                        y3="2.55179"
                        z3="-0.71705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.51546"
                        y3="-2.29159"
                        z3="-1.67025"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.12592"
                        y3="-2.50688"
                        z3="-0.55991"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.66442"
                        y3="-2.77745"
                        z3="1.14674"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.22921"
                        y3="-2.0174"
                        z3="0.75111"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.64548"
                        y3="0.40008"
                        z3="-0.77069"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62553"
                        y3="-1.3148"
                        z3="-1.31239"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.75894"
                        y3="-1.77634"
                        z3="1.09142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20512.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=000088900-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000329 0.000065 0.012181 0.004042</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.208462e-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">1223.9640945454</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.068439"
                                 y3="-0.901441"
                                 z3="0.742364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.995787"
                                 y3="-0.569527"
                                 z3="0.15066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.821282"
                                 y3="0.829309"
                                 z3="-0.580112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.482154"
                                 y3="1.507627"
                                 z3="0.010164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.178665"
                                 y3="0.269518"
                                 z3="0.718113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.026796"
                                 y3="-0.459144"
                                 z3="1.364388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.523085"
                                 y3="-0.672151"
                                 z3="0.503487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.195151"
                                 y3="1.541776"
                                 z3="-0.456209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.45755"
                                 y3="-1.70757"
                                 z3="-0.761743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.200902"
                                 y3="0.364464"
                                 z3="-0.437253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.817329"
                                 y3="-0.686385"
                                 z3="-0.293453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.196378"
                                 y3="2.608716"
                                 z3="1.065938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.336518"
                                 y3="2.144316"
                                 z3="-1.11348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.04607"
                                 y3="-1.595144"
                                 z3="-0.958564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.164287"
                                 y3="-2.072276"
                                 z3="0.456192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.31369"
                                 y3="-0.618502"
                                 z3="-0.505525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.640525"
                                 y3="0.640566"
                                 z3="-1.657661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.941741"
                                 y3="0.597631"
                                 z3="1.448284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.251873"
                                 y3="-1.442996"
                                 z3="1.785186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.474862"
                                 y3="0.140628"
                                 z3="2.17738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.638964"
                                 y3="-0.287567"
                                 z3="1.540231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.382498"
                                 y3="2.257296"
                                 z3="-1.27747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.273452"
                                 y3="2.101461"
                                 z3="0.494743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.966029"
                                 y3="-1.68198"
                                 z3="-1.749011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.689443"
                                 y3="-2.704186"
                                 z3="-0.329675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.20885"
                                 y3="0.657569"
                                 z3="-0.088369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.312471"
                                 y3="-0.064265"
                                 z3="-1.454552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.150204"
                                 y3="2.99517"
                                 z3="1.4723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.344449"
                                 y3="3.460435"
                                 z3="0.613503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.406959"
                                 y3="2.243244"
                                 z3="1.915225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.576598"
                                 y3="1.411117"
                                 z3="-1.904522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.787618"
                                 y3="2.980778"
                                 z3="-1.586636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.286407"
                                 y3="2.551787"
                                 z3="-0.717053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.515462"
                                 y3="-2.291588"
                                 z3="-1.670252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.125924"
                                 y3="-2.506881"
                                 z3="-0.559914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.664417"
                                 y3="-2.77745"
                                 z3="1.146743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.22921"
                                 y3="-2.017398"
                                 z3="0.751113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.64548"
                                 y3="0.400076"
                                 z3="-0.770689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.625528"
                                 y3="-1.314796"
                                 z3="-1.312391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.758943"
                                 y3="-1.776338"
                                 z3="1.09142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.109468 0.000000 5.352925 1.587836 0.000000 4.381913 2.553158 1.583504 0.000000 3.118097 2.398800 2.449192 1.587209 0.000000 4.165752 1.557005 2.464224 2.441545 1.549760 0.000000 6.599835 1.570878 2.514896 3.745165 3.825671 2.649147 0.000000 6.829235 2.502871 1.552571 2.717836 3.792138 3.466990 2.435165 0.000000 4.837020 1.554773 2.569250 3.437496 2.962440 2.502908 2.634262 3.697412 0.000000 7.472438 2.465870 2.428802 3.882255 4.530396 3.741549 1.555313 1.548534 3.453201 0.000000 2.487300 2.850353 3.056431 2.586226 1.531309 2.490155 4.412993 4.592514 2.537162 5.129094 0.000000 5.236292 3.515710 2.628954 1.552006 2.560804 3.090412 4.298362 3.028977 4.732691 4.340249 3.915752 0.000000 4.492681 3.795081 2.582601 1.548511 2.625741 3.844016 5.044165 3.642492 4.263734 4.920705 2.986050 2.503088 0.000000 3.536820 2.539970 3.083537 3.299034 2.511134 2.799579 3.965902 4.538518 1.520609 4.706230 1.364938 4.742681 3.753921 0.000000 7.332467 2.655936 3.870761 5.129442 4.941036 3.642920 1.540690 3.851373 2.990452 2.595628 5.224860 5.794613 6.364021 4.467247 0.000000 1.485573 4.359423 4.381748 3.578262 2.616142 3.831555 5.923591 5.917479 3.933696 6.588687 1.512838 4.754163 3.451374 2.510214 6.708394 0.000000 5.505656 2.204668 1.108787 2.189485 3.015200 3.273959 3.152431 2.161603 2.519899 2.849765 3.108522 3.462949 2.542852 2.886475 4.265825 4.306795 0.000000 2.695994 3.416893 3.435456 2.242025 1.105935 2.235833 4.737052 4.651062 3.994342 5.482371 2.167446 2.690157 3.053058 3.376893 5.846723 2.679290 4.039410 0.000000 3.993361 2.234117 3.451038 3.451074 2.220426 1.105754 3.152356 4.463255 2.657090 4.486402 2.709954 4.115430 4.737882 2.860430 3.719189 3.911761 4.121990 2.670827 0.000000 4.877167 2.209814 2.863224 2.735213 2.209123 1.105190 2.767263 3.443603 3.471971 3.783874 3.470318 2.788786 4.257420 3.893621 3.884899 4.703975 3.871036 2.565230 1.786008 0.000000 6.782528 2.170355 3.007862 3.912187 3.944682 2.623696 1.111832 2.743946 3.474775 2.156702 4.835287 4.080756 5.362900 4.640389 2.153205 6.303073 3.883517 4.666357 3.122812 2.296225 0.000000 7.461363 3.457376 2.227746 3.228968 4.540429 4.461815 3.431214 1.105232 4.437517 2.226783 5.222269 3.502236 3.724344 5.167018 4.728845 6.427493 2.406830 5.374315 5.478315 4.478320 3.805462 0.000000 7.021276 2.980771 2.209634 2.860213 3.914463 3.515742 2.784837 1.106204 4.402837 2.178518 5.012766 2.585272 3.952227 5.176506 4.267921 6.294036 3.071402 4.575871 4.539349 3.148183 2.633268 1.782390 0.000000 5.671160 2.201633 2.773779 3.919888 3.807198 3.474297 2.918548 3.684383 1.110812 3.302014 3.294987 5.261673 4.510672 2.163536 3.138087 4.581838 2.347023 4.886149 3.745791 4.356569 3.944897 4.212675 4.588923 0.000000 5.199673 2.209375 3.544811 4.384917 3.664779 2.889492 2.861043 4.506813 1.110721 3.966814 3.218189 5.564112 5.312894 2.153481 2.672405 4.517308 3.599070 4.581077 2.636155 3.797938 3.624531 5.327387 5.126694 1.770853 0.000000 8.463696 3.447706 3.427378 4.768420 5.461347 4.565865 2.227162 2.229823 4.485484 1.106160 6.177629 4.954335 5.832013 5.783264 2.973165 7.641399 3.898193 6.339926 5.274527 4.398126 2.451563 2.703451 2.484071 4.329793 4.872971 0.000000 7.746298 2.863393 2.787318 4.360667 5.000219 4.347184 2.196946 2.196465 3.366156 1.109574 5.296228 5.080327 5.158222 4.646125 2.775790 6.716684 2.770801 6.039148 5.010125 4.613560 3.077694 2.507160 3.093490 2.865222 3.887777 1.786336 0.000000 4.922650 4.365670 3.576326 2.190186 2.828213 3.650926 5.280236 4.125882 5.448998 5.431310 4.137244 1.106463 2.728539 5.195279 6.732482 4.653073 4.306684 2.524936 4.538966 3.359522 5.013858 4.537144 3.670934 6.060612 6.254125 6.051407 6.151591 0.000000 6.206138 4.108413 2.928295 2.204711 3.537340 4.003477 4.672989 2.872392 5.349053 4.341480 4.763609 1.105720 2.745959 5.473922 6.211854 5.592131 3.632837 3.757549 5.076621 3.672034 4.491230 3.029351 2.362619 5.693177 6.245891 4.825171 5.050695 1.785495 0.000000 5.594089 3.372253 2.897858 2.227310 2.800513 2.784034 3.869176 3.051784 4.772593 4.107321 4.290506 1.104026 3.496077 5.010307 5.324974 5.281368 3.922836 2.905592 3.746910 2.119984 3.395213 3.754498 2.349823 5.398756 5.440261 4.580735 5.012185 1.785030 1.783239 0.000000 4.308503 3.842381 2.800427 2.207520 2.887873 4.093229 5.190945 4.042372 3.894857 5.106160 2.655750 3.487533 1.104974 3.195920 6.339005 3.015632 2.360153 3.469351 4.849206 4.741788 5.702878 4.096786 4.588674 4.007042 4.954877 6.110455 5.126619 3.754193 3.772344 4.383766 0.000000 5.591033 4.336288 2.868879 2.193913 3.579905 4.604875 5.354742 3.499357 4.920518 4.906574 4.022526 2.743017 1.106723 4.626050 6.732314 4.528207 2.742486 4.027670 5.588021 4.881406 5.674578 3.266289 3.804666 4.984271 6.006703 5.710236 5.108861 3.080384 2.520369 3.772798 1.785323 0.000000 4.150942 4.611759 3.555758 2.207814 2.914712 4.330013 5.917323 4.601361 5.066894 5.913817 3.299277 2.747821 1.107012 4.335182 7.243516 3.339279 3.620006 2.937040 5.134084 4.670764 6.116906 4.711631 4.739574 5.437652 6.052355 6.794974 6.223750 2.506155 3.085032 3.778665 1.793053 1.785098 0.000000 3.777687 3.547899 4.048305 4.280836 3.518094 3.865935 4.863906 5.471492 2.249276 5.551485 2.136206 5.765388 4.474289 1.100846 5.144892 2.718351 3.639501 4.272536 3.775820 4.968031 5.619836 6.003392 6.192088 2.556486 2.613234 6.630809 5.321319 6.161076 6.462242 6.092294 3.710612 5.323025 4.996121 0.000000 7.485468 2.965761 4.054867 5.427660 5.279321 4.183391 2.204648 4.155565 2.792822 2.874942 5.274558 6.312719 6.469425 4.289023 1.105814 6.711003 4.157966 6.273124 4.247453 4.640066 3.094042 4.874931 4.803730 2.599915 2.455276 3.377696 2.607978 7.258631 6.687479 6.006894 6.266769 6.817945 7.410003 4.777203 0.000000 7.001020 2.941332 4.403168 5.436415 4.923110 3.518374 2.205910 4.630916 3.107607 3.559281 5.150996 6.099300 6.733489 4.426949 1.106346 6.567253 4.862474 5.718286 3.270034 3.790982 2.520912 5.595083 4.937786 3.531284 2.466921 3.963601 3.814195 6.926793 6.676661 5.558242 6.696306 7.248800 7.509005 5.063883 1.788540 0.000000 8.372360 3.593313 4.635717 5.930578 5.871643 4.523776 2.186749 4.273493 4.075555 2.853576 6.278801 6.409826 7.195408 5.561463 1.106368 7.773763 5.074015 6.738328 4.634582 4.559215 2.478690 5.079223 4.566806 4.124497 3.764270 2.803675 3.085465 7.388101 6.716916 5.841047 7.246690 7.457573 8.092356 6.240148 1.782028 1.784035 0.000000 2.040140 4.830153 4.491383 3.441371 2.884225 4.333869 6.389397 5.959475 4.612711 6.854589 2.179515 4.488607 2.913964 3.282245 7.347836 1.103584 4.383423 2.804567 4.630980 5.073031 6.731080 6.327923 6.287272 5.153454 5.349999 7.888115 7.006880 4.241688 5.215488 5.199391 2.566720 3.936136 2.545548 3.548414 7.372024 7.320384 8.376802 0.000000 2.142207 4.904334 4.990745 4.426740 3.552483 4.608336 6.443279 6.540134 4.138721 7.084203 2.168575 5.727955 4.152660 2.618662 7.057142 1.110451 4.705514 3.756839 4.581808 5.577630 6.959634 6.989810 7.052270 4.626863 4.638438 8.171042 7.051232 5.697152 6.501739 6.272010 3.461118 5.155667 4.134989 2.352566 6.897057 6.910145 8.151602 1.798506 0.000000 0.991500 4.994885 5.528280 4.763495 3.314019 4.017628 6.405370 6.989726 4.606273 7.440384 2.622162 5.649886 5.108939 3.405135 6.958607 2.022144 5.723128 3.010864 3.590539 4.772753 6.584154 7.720048 7.196050 5.513829 4.761150 8.414365 7.708311 5.451411 6.670084 5.847259 4.888575 6.215377 4.916462 3.595208 7.117724 6.501141 7.999032 2.866549 2.451352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.03486"
                                 y3="-1.017653"
                                 z3="0.76076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.015888"
                                 y3="-0.559463"
                                 z3="0.138932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.802736"
                                 y3="0.838555"
                                 z3="-0.583102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.512972"
                                 y3="1.48182"
                                 z3="0.019068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.174614"
                                 y3="0.223401"
                                 z3="0.72465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.052337"
                                 y3="-0.479114"
                                 z3="1.359332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.54747"
                                 y3="-0.62675"
                                 z3="0.481553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.159653"
                                 y3="1.583583"
                                 z3="-0.463994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.499604"
                                 y3="-1.705429"
                                 z3="-0.776236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.193821"
                                 y3="0.431013"
                                 z3="-0.45779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.796358"
                                 y3="-0.742402"
                                 z3="-0.288053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.247248"
                                 y3="2.583941"
                                 z3="1.078994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.389775"
                                 y3="2.103458"
                                 z3="-1.095682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.00754"
                                 y3="-1.628592"
                                 z3="-0.962952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.222192"
                                 y3="-2.010585"
                                 z3="0.422595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.295262"
                                 y3="-0.709836"
                                 z3="-0.490308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.619685"
                                 y3="0.651168"
                                 z3="-1.6605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.940721"
                                 y3="0.528981"
                                 z3="1.461395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.199624"
                                 y3="-1.471667"
                                 z3="1.77652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.49092"
                                 y3="0.127079"
                                 z3="2.172733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.660641"
                                 y3="-0.244946"
                                 z3="1.519622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.324263"
                                 y3="2.307782"
                                 z3="-1.282515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.230451"
                                 y3="2.139972"
                                 z3="0.489477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.000943"
                                 y3="-1.662253"
                                 z3="-1.766539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.758427"
                                 y3="-2.698377"
                                 z3="-0.351069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.196574"
                                 y3="0.746714"
                                 z3="-0.113683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.309224"
                                 y3="0.01051"
                                 z3="-1.478091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.207548"
                                 y3="2.944913"
                                 z3="1.493463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.269795"
                                 y3="3.45095"
                                 z3="0.627797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.37025"
                                 y3="2.228776"
                                 z3="1.922457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.617054"
                                 y3="1.368825"
                                 z3="-1.889172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.864425"
                                 y3="2.955521"
                                 z3="-1.567733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.346714"
                                 y3="2.485589"
                                 z3="-0.691059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.464441"
                                 y3="-2.332482"
                                 z3="-1.675444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.18786"
                                 y3="-2.440618"
                                 z3="-0.595598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.744065"
                                 y3="-2.731357"
                                 z3="1.112439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.287344"
                                 y3="-1.931366"
                                 z3="0.711086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.653409"
                                 y3="0.301752"
                                 z3="-0.747827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.595275"
                                 y3="-1.409238"
                                 z3="-1.298968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.701951"
                                 y3="-1.886592"
                                 z3="1.10309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a40" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8456725 0.4291223 0.3409729</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= 10440 NPrTT= 51768 LenC2= 9931 LenP2D= 33333.</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= 208 RedAO= T EigKep= 1.07D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 205 205 205 206 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.907513519585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.007382653033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099869133448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.276902552672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269519899638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.283388099748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006485547077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.289160609666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005772509917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.289852497233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000691887568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.289884581675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032084442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.289891669180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007087505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290155503485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263834305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156357999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000854514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156318624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156419401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156420739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156420927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156420972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.290156420989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-660.290156421</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">6.567281305787e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.982353740393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.441371358848e+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=240953962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151686 IEndB=      151686 NGot=  4160749568 MDV=  3924360167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3924360167 LenY=  3924316462</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748956 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=240813816.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 1.73D+02 5.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 3.33D+01 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 5.71D-02 2.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 8.87D-06 2.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 5.30D-10 2.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.64D-14 1.51D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 535 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 154.47 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">175.492 6.941 156.195 2.305 3.535 131.714</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">269.182 20.301 259.538 17.533 17.141 244.892</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">PT2378.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T21:15:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.75145 -9.93692 -9.90590 -9.89956 -9.89800 -9.89715 -9.89314 -9.89285 -9.89265 -9.88498 -9.88425 -9.88253 -9.88114 -9.87937 -9.87575 -9.87407 -0.91426 -0.79096 -0.73556 -0.71449 -0.67532 -0.66073 -0.65350 -0.61031 -0.60203 -0.58691 -0.55655 -0.55217 -0.51282 -0.49268 -0.45802 -0.44969 -0.44388 -0.42025 -0.40614 -0.39550 -0.38749 -0.38283 -0.37857 -0.37220 -0.36324 -0.35809 -0.35393 -0.34224 -0.33527 -0.33021 -0.32764 -0.31333 -0.30959 -0.30213 -0.28092 -0.27986 -0.27629 -0.27245 -0.26745 -0.26104 -0.25005 -0.24781 -0.24338 -0.21487 -0.20237</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02479 0.05563 0.06974 0.07670 0.08588 0.09341 0.10201 0.10257 0.11483 0.11744 0.12243 0.13149 0.13475 0.14012 0.14099 0.14838 0.15293 0.15509 0.15539 0.15766 0.16393 0.16756 0.17260 0.17841 0.18117 0.18482 0.19293 0.19646 0.20173 0.20475 0.20851 0.21568 0.21892 0.22636 0.23398 0.24123 0.24429 0.24836 0.26135 0.26491 0.27410 0.28622 0.29087 0.29809 0.30701 0.31020 0.32473 0.33117 0.33431 0.34832 0.35547 0.36156 0.37101 0.38519 0.39570 0.40275 0.40606 0.41551 0.41567 0.41828 0.42520 0.43081 0.43956 0.45390 0.45656 0.46709 0.48130 0.48675 0.49221 0.51800 0.52603 0.53687 0.54498 0.54903 0.56981 0.57726 0.60320 0.60465 0.63144 0.64580 0.65010 0.67441 0.69850 0.70327 0.72261 0.74755 0.77117 0.79733 0.81458 0.84734 0.86036 0.88174 0.91361 0.92970 0.95004 0.95015 0.96389 0.97493 0.98122 1.00933 1.01607 1.02442 1.03923 1.06225 1.07684 1.09371 1.09686 1.10472 1.11273 1.14062 1.14505 1.15658 1.16758 1.17154 1.18739 1.20461 1.21157 1.21537 1.23559 1.24483 1.28062 1.30403 1.32554 1.35612 1.38768 1.42269 1.48115 1.49192 1.51979 1.58464 1.68311 22.40371 22.52981 22.56352 22.59325 22.61474 22.63323 22.65708 22.66654 22.67977 22.69673 22.71638 22.73117 22.74472 22.75001 22.77440 41.48863</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.437361 0.416105 -0.192011 0.378395 -0.307063 -0.677679 -0.117879 -0.530656 -0.571305 -0.464666 0.439620 -0.793686 -0.806479 -0.434261 -0.772372 -0.515115 0.229147 0.257223 0.235936 0.216939 0.208717 0.222627 0.219857 0.220914 0.227482 0.216148 0.196591 0.216795 0.221459 0.220510 0.228614 0.214089 0.208853 0.211008 0.219135 0.215333 0.215727 0.230751 0.198848 0.333708</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.103653 0.416105 0.037136 0.378395 -0.049839 -0.224805 0.090838 -0.088172 -0.122908 -0.051926 0.439620 -0.134922 -0.154924 -0.223253 -0.122176 -0.085516</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.98792494e-01 -3.08435140e-01 -2.65130776e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75492042e+02 6.94056553e+00 1.56194634e+02 2.30485870e+00 3.53527540e+00 1.31714093e+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"
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               <property>
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                  <atom elementType="H"
                        id="a37"
                        x3="-4.22921"
                        y3="-2.017398"
                        z3="0.751113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.64548"
                        y3="0.400076"
                        z3="-0.770689"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.625528"
                        y3="-1.314796"
                        z3="-1.312391"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.758943"
                        y3="-1.776338"
                        z3="1.09142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,10,8,14,9,6,16,7,11,5,3,4,2,1/E:(2,3)/CRV:6.3,11.3/rA:40OCCCCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s2;s3;s2;s7s8;s5;s4;s4;s9s11;s7;s1s11;s3;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
