<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.16927"
                        y3="1.26694"
                        z3="-1.20987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.45763"
                        y3="1.38117"
                        z3="0.92876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.22312"
                        y3="-1.8558"
                        z3="0.44638"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14309"
                        y3="-0.65233"
                        z3="-0.12362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.46214"
                        y3="-0.00763"
                        z3="-0.63003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.33947"
                        y3="-0.03755"
                        z3="1.20634"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.28661"
                        y3="-2.17971"
                        z3="0.00532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.55494"
                        y3="0.13332"
                        z3="0.4412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69245"
                        y3="-0.55737"
                        z3="1.71252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8859"
                        y3="0.56333"
                        z3="-0.19075"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.49104"
                        y3="-2.85877"
                        z3="-1.34643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.73872"
                        y3="-0.75892"
                        z3="0.62685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.96325"
                        y3="0.80887"
                        z3="0.86187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12707"
                        y3="0.44917"
                        z3="-0.14574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2634"
                        y3="0.50405"
                        z3="-0.83853"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6249"
                        y3="-0.4226"
                        z3="-0.9110"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.84034"
                        y3="-0.57719"
                        z3="-1.51463"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.42171"
                        y3="-0.15925"
                        z3="2.01102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.62537"
                        y3="-2.60476"
                        z3="0.47738"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.12686"
                        y3="-2.42751"
                        z3="0.68228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.24853"
                        y3="0.88318"
                        z3="1.1953"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.68313"
                        y3="-0.82225"
                        z3="0.98192"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.10344"
                        y3="0.1352"
                        z3="2.47425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.54457"
                        y3="-1.52272"
                        z3="2.24454"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72077"
                        y3="1.48322"
                        z3="-0.7913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.23017"
                        y3="-0.20577"
                        z3="-0.90913"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.39262"
                        y3="-2.49851"
                        z3="-1.85694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58988"
                        y3="-3.94443"
                        z3="-1.23006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.35822"
                        y3="-2.68135"
                        z3="-2.01865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72324"
                        y3="1.85733"
                        z3="-0.55278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.60774"
                        y3="1.88684"
                        z3="1.74738"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.90882"
                        y3="1.10708"
                        z3="0.3942"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.16123"
                        y3="-0.08915"
                        z3="1.4572"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.67701"
                        y3="1.60792"
                        z3="1.55479"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.40816"
                        y3="1.2778"
                        z3="-0.11376"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.56701"
                        y3="1.37111"
                        z3="-1.4121"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.9691"
                        y3="-0.32168"
                        z3="-0.88087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/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-14400.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=000254446.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 30 6 31 12 5 6 7 16 8 17 9 18 11 19 20 10 21 22 12 23 24 13 25 26 27 28 29 14 32 33 34 15 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4306 0.9896 1.4504 0.9739 1.2126 1.5531 1.5426 1.5395 1.1236 1.5367 1.118 1.5352 1.1143 1.5265 1.1114 1.1071 1.5348 1.1067 1.1054 1.5212 1.1085 1.1121 1.5261 1.1109 1.1073 1.0969 1.0963 1.0975 1.4857 1.0962 1.0955 1.0957 1.332 1.0975 1.083 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 6 5 5 5 6 6 7 1 1 1 4 4 8 2 2 2 4 4 9 4 4 4 11 11 19 5 5 5 10 10 21 6 6 6 12 12 23 8 8 8 13 13 25 7 7 7 27 27 28 3 3 9 10 10 10 32 32 33 12 12 15 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 31 6 7 16 7 16 16 4 8 17 8 17 17 4 9 18 9 18 18 11 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 9 14 14 32 33 34 33 34 34 15 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">110.774 111.0744 112.4189 111.0986 105.4941 110.6312 107.9906 108.9803 109.1558 110.2676 101.6793 114.5032 109.5013 110.96 104.4955 108.8142 107.4984 115.1505 111.4299 109.0821 112.3133 109.7859 110.1222 108.4142 109.8925 106.1085 110.8142 109.891 110.1304 109.3179 110.0622 106.5293 114.5631 109.9836 109.5392 108.5543 108.5346 105.2416 111.9168 109.0061 110.0075 110.1557 109.8617 105.7026 112.0919 111.0144 111.5201 107.4895 107.328 107.1485 120.0551 123.6248 116.3085 111.0043 111.7482 111.661 107.3946 107.262 107.5387 121.8015 115.3135 122.8798 123.2015 122.8745 113.9238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">30 30 30 31 31 31 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 1 1 1 4 4 4 17 17 17 2 2 2 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 3 3 9 9 12 12 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 8 17 4 9 18 1 8 17 1 8 17 1 8 17 2 9 18 2 9 18 2 9 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 13 25 26 3 14 3 14 3 14 32 33 34 32 33 34 32 33 34 15 35 15 35 36 37 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-57.9981 68.6076 -173.6355 170.0739 -66.4334 51.5716 77.1093 -47.0389 -172.3813 -158.2988 77.5531 -47.7893 -40.3475 -164.4957 70.1619 -56.4437 -175.7432 59.3483 178.7073 59.4078 -65.5008 59.5205 -59.779 175.3124 65.7497 -173.5522 -57.0752 -168.6548 -47.9567 68.5203 -50.0677 70.6304 -172.8926 65.6123 -55.3118 -172.368 -170.8334 68.2425 -48.8137 -46.26 -167.1841 75.7597 -76.766 45.8147 161.0211 40.1119 162.6926 -82.101 166.2346 -71.1847 44.0217 -59.8153 179.9609 60.5544 178.6989 58.4752 -60.9313 63.1388 -57.0849 -176.4914 -175.8736 -53.7725 61.6985 -54.611 67.4901 -177.039 62.0668 -175.8321 -60.3611 -120.6296 60.5653 116.0192 -62.7858 2.1277 -176.6773 -179.5435 -59.68 60.8195 59.0156 178.8792 -60.6214 -57.0325 62.8311 -176.6695 -18.0756 161.1191 160.6823 -20.123 179.7744 -0.0271 0.6412 -179.1603</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8381 LenP2D= 27363.</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= 194 RedAO= T EigKep= 1.85D-03 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 11 out of a maximum of 203</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="105">0.00081 0.00283 0.00299 0.00339 0.00421 0.00455 0.00522 0.00614 0.00650 0.00726 0.01010 0.01826 0.02127 0.02808 0.02990 0.03257 0.03377 0.03444 0.03496 0.03547 0.03945 0.04146 0.04428 0.04716 0.04800 0.04804 0.04820 0.05031 0.05225 0.05383 0.05480 0.05496 0.05544 0.05627 0.06083 0.07794 0.07887 0.08225 0.08400 0.08712 0.10003 0.12066 0.12247 0.12361 0.13292 0.14046 0.15900 0.15960 0.16000 0.16000 0.16001 0.16004 0.16009 0.16016 0.16325 0.16642 0.17572 0.17808 0.18437 0.20243 0.20627 0.21824 0.21928 0.22043 0.22736 0.24224 0.24994 0.26755 0.27314 0.28538 0.28772 0.28995 0.29269 0.29776 0.30116 0.30344 0.31243 0.31693 0.32151 0.32257 0.32488 0.32612 0.32685 0.32817 0.32889 0.32972 0.33068 0.33186 0.33642 0.33985 0.34068 0.34093 0.34117 0.34171 0.34225 0.35022 0.35325 0.35758 0.38224 0.39978 0.45938 0.49211 0.52408 0.58776 0.86781</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20282544D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165369 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">2.78659 1.88740 2.82581 1.86957 2.39543 2.95262 2.93025 2.94339 2.09915 2.92575 2.08794 2.93866 2.09983 2.92006 2.08996 2.09730 2.91961 2.09712 2.09874 2.90054 2.09924 2.08598 2.91619 2.09077 2.09673 2.08730 2.08855 2.09012 2.82883 2.08953 2.09221 2.09173 2.57104 2.07143 2.07024 2.07339 1.84067 1.91266 1.95948 1.97357 1.84216 1.91613 1.88172 1.88570 1.93336 1.93331 1.80609 2.00438 1.88141 1.89334 1.87300 1.92529 1.88260 2.00560 1.90529 1.86884 1.99573 1.89800 1.91484 1.88201 1.90889 1.85919 1.95496 1.90934 1.91982 1.90139 1.90733 1.86891 2.03209 1.88102 1.91293 1.89440 1.87028 1.86672 1.97177 1.88911 1.90367 1.92555 1.91229 1.85777 1.96386 1.92431 1.93610 1.87507 1.88229 1.87903 2.09378 2.13153 2.05772 1.94361 1.94300 1.93689 1.88029 1.87874 1.87836 2.12137 2.03589 2.12592 2.12607 2.09667 2.06044 -0.84653 1.39869 -2.85860 2.88423 -1.20220 0.83343 1.26616 -0.94013 -3.05249 -2.83717 1.23972 -0.87264 -0.77936 -2.98565 1.18518 -0.91170 -3.05971 1.12424 -3.12283 1.01235 -1.08689 1.11006 -1.03794 -3.13719 0.97012 3.07439 -1.18168 -3.10990 -1.00564 1.02149 -1.06209 1.04217 3.06930 1.11507 -0.99502 -3.04326 -2.96179 1.21130 -0.83694 -0.85598 -2.96607 1.26888 -1.33508 0.79697 2.82253 0.78470 2.91675 -1.34087 2.90392 -1.24722 0.77835 -1.20398 2.98629 0.90644 2.96608 0.87317 -1.20669 0.95102 -1.14190 3.06144 -3.05413 -0.91653 1.09795 -0.93945 1.19816 -3.07055 1.09705 -3.04853 -1.03406 -2.16081 0.99927 1.99737 -1.12574 -0.01292 -3.13602 -3.12912 -1.03036 1.06141 1.03695 3.13571 -1.05571 -1.00285 1.09590 -3.09551 -0.11638 3.02350 3.00630 -0.13700 -3.14040 0.00348 0.00299 -3.13632</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">-0.00009 0.00013 0.00001 0.00008 0.00020 -0.00004 -0.00020 0.00017 0.00006 0.00004 -0.00002 -0.00006 0.00004 0.00010 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00009 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00007 -0.00003 -0.00005 -0.00017 -0.00005 -0.00005 -0.00004 -0.00007 -0.00002 -0.00006 -0.00006 0.00004 0.00003 -0.00008 0.00022 -0.00004 -0.00015 0.00007 -0.00003 -0.00006 0.00005 -0.00004 0.00000 0.00002 0.00001 0.00007 0.00007 -0.00005 -0.00015 0.00003 0.00004 0.00019 -0.00007 -0.00003 -0.00007 -0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00018 0.00006 0.00000 0.00005 0.00008 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00006 -0.00001 -0.00008 0.00009 0.00003 0.00003 0.00005 0.00007 -0.00003 0.00003 0.00008 0.00005 0.00001 -0.00001 -0.00003 -0.00007 0.00005 0.00003 -0.00001 0.00006 0.00002 0.00005 -0.00006 -0.00010 -0.00007 0.00001 -0.00002 0.00001 0.00006 0.00005 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00007 -0.00001 0.00006 -0.00007 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00007 -0.00003 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="193">0.00006 -0.00006 0.00003 -0.00006 -0.00002 -0.00012 -0.00019 0.00011 0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00006 0.00003 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00004 0.00013 -0.00043 0.00034 0.00010 -0.00016 0.00001 0.00015 -0.00020 -0.00008 0.00007 -0.00009 0.00022 0.00013 -0.00016 0.00001 0.00018 -0.00014 0.00005 0.00009 0.00023 -0.00024 0.00012 -0.00010 0.00005 -0.00010 -0.00002 -0.00009 0.00016 -0.00002 0.00004 -0.00007 -0.00012 -0.00018 0.00004 0.00023 0.00007 -0.00004 0.00005 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00011 0.00000 -0.00004 -0.00006 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00005 0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00013 0.00000 -0.00013 0.00003 0.00000 -0.00002 0.00066 0.00031 0.00046 -0.00009 -0.00037 -0.00015 0.00056 0.00092 0.00065 0.00027 0.00063 0.00037 0.00070 0.00106 0.00080 -0.00108 -0.00087 -0.00093 -0.00108 -0.00088 -0.00094 -0.00118 -0.00098 -0.00104 0.00178 0.00164 0.00145 0.00135 0.00120 0.00102 0.00136 0.00122 0.00104 0.00003 0.00013 0.00017 -0.00039 -0.00029 -0.00025 -0.00008 0.00002 0.00006 0.00100 0.00108 0.00096 0.00069 0.00078 0.00065 0.00073 0.00081 0.00069 -0.00043 -0.00043 -0.00036 -0.00021 -0.00020 -0.00014 -0.00007 -0.00007 0.00000 0.00053 0.00050 0.00049 0.00038 0.00035 0.00035 0.00032 0.00029 0.00028 -0.00128 0.00008 -0.00115 0.00021 -0.00125 0.00011 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00004 0.00217 0.00152 0.00078 0.00012 -0.00028 -0.00042 0.00040 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">-0.00021 0.00033 -0.00002 0.00021 0.00024 -0.00004 -0.00029 0.00019 0.00015 0.00012 0.00001 -0.00028 0.00005 0.00012 -0.00003 -0.00004 -0.00020 -0.00002 -0.00009 -0.00034 0.00001 -0.00010 0.00002 -0.00008 0.00001 -0.00007 -0.00006 -0.00012 -0.00049 -0.00012 -0.00008 -0.00006 -0.00016 -0.00001 -0.00013 -0.00015 -0.00005 -0.00017 0.00024 0.00042 -0.00005 -0.00040 -0.00003 -0.00020 -0.00012 0.00035 -0.00050 0.00025 -0.00015 0.00008 0.00031 0.00019 -0.00021 -0.00029 -0.00003 0.00002 0.00026 -0.00012 0.00003 -0.00022 -0.00001 0.00004 0.00004 0.00045 -0.00064 0.00021 -0.00020 0.00016 -0.00077 0.00054 -0.00021 -0.00028 0.00025 0.00057 -0.00018 0.00018 -0.00006 0.00026 -0.00004 -0.00016 -0.00024 0.00005 0.00017 -0.00005 0.00002 0.00006 -0.00002 0.00009 -0.00009 -0.00015 -0.00008 0.00012 0.00011 0.00011 -0.00010 -0.00035 -0.00007 0.00041 -0.00014 -0.00045 0.00059 0.00129 0.00179 0.00178 0.00202 0.00200 0.00200 -0.00014 -0.00071 -0.00088 -0.00015 -0.00073 -0.00089 -0.00021 -0.00078 -0.00094 0.00046 0.00017 0.00036 0.00003 -0.00025 -0.00006 0.00051 0.00023 0.00042 -0.00158 -0.00177 -0.00178 -0.00126 -0.00145 -0.00146 -0.00162 -0.00182 -0.00183 -0.00045 -0.00105 -0.00113 -0.00012 -0.00071 -0.00080 -0.00008 -0.00067 -0.00076 -0.00119 -0.00166 -0.00079 -0.00084 -0.00131 -0.00045 -0.00105 -0.00152 -0.00066 -0.00146 -0.00127 -0.00148 -0.00132 -0.00113 -0.00134 -0.00124 -0.00105 -0.00126 -0.00184 -0.00150 -0.00162 -0.00111 -0.00077 -0.00089 -0.00091 -0.00057 -0.00069 0.00117 0.00185 0.00122 0.00190 0.00056 0.00124 -0.00011 -0.00012 -0.00023 -0.00041 -0.00042 -0.00053 -0.00035 -0.00036 -0.00046 -0.00342 -0.00303 -0.00412 -0.00373 -0.00037 0.00040 -0.00078 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">-0.00015 0.00027 0.00001 0.00015 0.00022 -0.00016 -0.00048 0.00030 0.00015 0.00008 -0.00003 -0.00030 0.00008 0.00019 0.00000 -0.00004 -0.00014 -0.00003 -0.00007 -0.00034 -0.00001 -0.00006 0.00004 -0.00007 0.00000 -0.00010 -0.00007 -0.00011 -0.00044 -0.00011 -0.00009 -0.00008 -0.00011 -0.00002 -0.00013 -0.00014 -0.00001 -0.00003 -0.00019 0.00076 0.00005 -0.00056 -0.00001 -0.00005 -0.00032 0.00027 -0.00044 0.00015 0.00007 0.00021 0.00015 0.00020 -0.00003 -0.00043 0.00001 0.00011 0.00050 -0.00036 0.00014 -0.00031 0.00005 -0.00006 0.00002 0.00036 -0.00048 0.00019 -0.00017 0.00009 -0.00088 0.00036 -0.00016 -0.00005 0.00032 0.00053 -0.00014 0.00016 -0.00004 0.00023 -0.00005 -0.00016 -0.00013 0.00004 0.00013 -0.00011 0.00003 0.00003 -0.00001 0.00006 -0.00009 -0.00010 -0.00006 0.00010 0.00008 0.00007 -0.00009 -0.00022 -0.00007 0.00029 -0.00011 -0.00045 0.00056 0.00194 0.00210 0.00224 0.00193 0.00163 0.00185 0.00042 0.00020 -0.00022 0.00012 -0.00010 -0.00052 0.00050 0.00028 -0.00014 -0.00062 -0.00070 -0.00057 -0.00105 -0.00113 -0.00099 -0.00067 -0.00075 -0.00062 0.00021 -0.00013 -0.00033 0.00009 -0.00025 -0.00044 -0.00026 -0.00060 -0.00079 -0.00043 -0.00092 -0.00096 -0.00051 -0.00100 -0.00105 -0.00016 -0.00065 -0.00070 -0.00019 -0.00057 0.00016 -0.00015 -0.00053 0.00021 -0.00032 -0.00071 0.00003 -0.00190 -0.00170 -0.00184 -0.00153 -0.00133 -0.00148 -0.00132 -0.00112 -0.00126 -0.00131 -0.00100 -0.00113 -0.00072 -0.00041 -0.00054 -0.00060 -0.00028 -0.00041 -0.00011 0.00193 0.00007 0.00211 -0.00069 0.00136 -0.00014 -0.00014 -0.00024 -0.00042 -0.00042 -0.00051 -0.00033 -0.00033 -0.00042 -0.00125 -0.00151 -0.00334 -0.00360 -0.00065 -0.00001 -0.00038 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">2.78643 1.88767 2.82581 1.86972 2.39565 2.95247 2.92976 2.94369 2.09930 2.92582 2.08792 2.93836 2.09991 2.92024 2.08996 2.09726 2.91948 2.09709 2.09867 2.90019 2.09923 2.08593 2.91623 2.09070 2.09673 2.08719 2.08848 2.09001 2.82839 2.08942 2.09212 2.09166 2.57093 2.07141 2.07011 2.07325 1.84066 1.91262 1.95929 1.97432 1.84221 1.91557 1.88171 1.88564 1.93304 1.93357 1.80566 2.00454 1.88148 1.89356 1.87315 1.92549 1.88258 2.00517 1.90531 1.86894 1.99622 1.89764 1.91498 1.88170 1.90894 1.85914 1.95497 1.90970 1.91934 1.90158 1.90716 1.86900 2.03121 1.88138 1.91277 1.89435 1.87059 1.86725 1.97163 1.88927 1.90363 1.92578 1.91224 1.85761 1.96373 1.92436 1.93623 1.87495 1.88232 1.87905 2.09377 2.13159 2.05764 1.94351 1.94294 1.93699 1.88037 1.87881 1.87827 2.12115 2.03583 2.12621 2.12596 2.09621 2.06101 -0.84458 1.40080 -2.85637 2.88617 -1.20057 0.83529 1.26658 -0.93993 -3.05271 -2.83705 1.23962 -0.87316 -0.77886 -2.98537 1.18503 -0.91233 -3.06041 1.12367 -3.12388 1.01122 -1.08788 1.10939 -1.03870 -3.13780 0.97033 3.07425 -1.18200 -3.10981 -1.00588 1.02105 -1.06235 1.04158 3.06850 1.11465 -0.99594 -3.04422 -2.96230 1.21030 -0.83799 -0.85614 -2.96672 1.26818 -1.33527 0.79640 2.82269 0.78456 2.91622 -1.34067 2.90360 -1.24792 0.77837 -1.20587 2.98459 0.90459 2.96455 0.87184 -1.20816 0.94971 -1.14301 3.06017 -3.05545 -0.91753 1.09682 -0.94017 1.19774 -3.07109 1.09645 -3.04882 -1.03447 -2.16092 1.00120 1.99743 -1.12363 -0.01361 -3.13467 -3.12926 -1.03051 1.06117 1.03654 3.13529 -1.05622 -1.00318 1.09557 -3.09594 -0.11764 3.02199 3.00295 -0.14060 -3.14105 0.00347 0.00261 -3.13606</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000225 0.000055 0.007068 0.001654</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.618464e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 30 6 31 12 5 6 7 16 8 17 9 18 11 19 20 10 21 22 12 23 24 13 25 26 27 28 29 14 32 33 34 15 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4746 0.9988 1.4954 0.9893 1.2676 1.5625 1.5506 1.5576 1.1108 1.5482 1.1049 1.5551 1.1112 1.5452 1.106 1.1098 1.545 1.1097 1.1106 1.5349 1.1109 1.1039 1.5432 1.1064 1.1095 1.1045 1.1052 1.106 1.497 1.1057 1.1071 1.1069 1.3605 1.0962 1.0955 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 6 5 5 5 6 6 7 1 1 1 4 4 8 2 2 2 4 4 9 4 4 4 11 11 19 5 5 5 10 10 21 6 6 6 12 12 23 8 8 8 13 13 25 7 7 7 27 27 28 3 3 9 10 10 10 32 32 33 12 12 15 14 14 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">30 31 6 7 16 7 16 16 4 8 17 8 17 17 4 9 18 9 18 18 11 19 20 19 20 20 10 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 27 28 29 28 29 29 9 14 14 32 33 34 33 34 34 15 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">105.4624 109.5871 112.2699 113.0771 105.5481 109.7862 107.8144 108.0425 110.7734 110.7704 103.4816 114.8428 107.7968 108.4805 107.3151 110.3109 107.8653 114.9124 109.1652 107.0764 114.3468 108.7475 109.7122 107.8315 109.3715 106.5239 112.0107 109.3974 109.9977 108.9416 109.2818 107.0806 116.4303 107.7742 109.603 108.5411 107.159 106.9552 112.9741 108.2382 109.0724 110.326 109.5661 106.4426 112.5209 110.255 110.9303 107.4334 107.8473 107.6603 119.9645 122.1277 117.8989 111.3607 111.3259 110.9756 107.7327 107.644 107.6221 121.5455 116.6481 121.8063 121.815 120.1302 118.0547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">30 30 30 31 31 31 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 1 1 1 4 4 4 17 17 17 2 2 2 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 8 8 8 25 25 25 26 26 26 3 3 9 9 12 12 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 8 17 4 9 18 1 8 17 1 8 17 1 8 17 2 9 18 2 9 18 2 9 18 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 13 25 26 13 25 26 13 25 26 3 14 3 14 3 14 32 33 34 32 33 34 32 33 34 15 35 15 35 36 37 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-48.5023 80.1391 -163.7858 165.2545 -68.8811 47.7521 72.5457 -53.8656 -174.8949 -162.558 71.0308 -49.9985 -44.6538 -171.0651 67.9056 -52.2367 -175.3083 64.4141 -178.925 58.0035 -62.2742 63.6017 -59.4699 -179.7475 55.5838 176.1493 -67.7051 -178.1843 -57.6188 58.5268 -60.8534 59.7122 175.8578 63.889 -57.0103 -174.3658 -169.6982 69.4025 -47.953 -49.044 -169.9433 72.7012 -76.4944 45.6629 161.7191 44.9602 167.1175 -76.8263 166.3825 -71.4603 44.5959 -68.9829 171.1018 51.9351 169.9441 50.0288 -69.138 54.4895 -65.4258 175.4074 -174.989 -52.5133 62.9077 -53.8264 68.6493 -175.9297 62.8562 -174.6681 -59.2471 -123.8052 57.2539 114.4407 -64.5002 -0.7401 -179.681 -179.2852 -59.0355 60.8142 59.4131 179.6629 -60.4875 -57.4593 62.7904 -177.3599 -6.6683 173.2339 172.2482 -7.8496 -179.9317 0.1994 0.1712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-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="-1.169274"
                                 y3="1.266941"
                                 z3="-1.209872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.457627"
                                 y3="1.381166"
                                 z3="0.928755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.223121"
                                 y3="-1.855803"
                                 z3="0.446379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.143089"
                                 y3="-0.652328"
                                 z3="-0.123618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.462143"
                                 y3="-0.007629"
                                 z3="-0.630028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.339473"
                                 y3="-0.037545"
                                 z3="1.206341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286609"
                                 y3="-2.179706"
                                 z3="0.005318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.554943"
                                 y3="0.133317"
                                 z3="0.441195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.692447"
                                 y3="-0.557373"
                                 z3="1.712517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.8859"
                                 y3="0.563325"
                                 z3="-0.190753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.491041"
                                 y3="-2.858773"
                                 z3="-1.346429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.738716"
                                 y3="-0.758916"
                                 z3="0.626849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.963249"
                                 y3="0.808871"
                                 z3="0.861869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.127069"
                                 y3="0.449171"
                                 z3="-0.145744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.263397"
                                 y3="0.504047"
                                 z3="-0.838528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.624899"
                                 y3="-0.422603"
                                 z3="-0.9110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.840337"
                                 y3="-0.577185"
                                 z3="-1.514628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.42171"
                                 y3="-0.159254"
                                 z3="2.011016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.625371"
                                 y3="-2.604758"
                                 z3="0.477381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.126861"
                                 y3="-2.427505"
                                 z3="0.682277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.24853"
                                 y3="0.883183"
                                 z3="1.195299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.683126"
                                 y3="-0.822249"
                                 z3="0.981919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.103436"
                                 y3="0.135203"
                                 z3="2.474253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.544568"
                                 y3="-1.522717"
                                 z3="2.244537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.720766"
                                 y3="1.483218"
                                 z3="-0.791295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.230172"
                                 y3="-0.205765"
                                 z3="-0.909127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.392615"
                                 y3="-2.498507"
                                 z3="-1.856937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.589883"
                                 y3="-3.944433"
                                 z3="-1.230059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.358218"
                                 y3="-2.681353"
                                 z3="-2.018648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.723238"
                                 y3="1.857331"
                                 z3="-0.55278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.60774"
                                 y3="1.886844"
                                 z3="1.747378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.90882"
                                 y3="1.107083"
                                 z3="0.394203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.16123"
                                 y3="-0.089147"
                                 z3="1.457198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.677011"
                                 y3="1.607916"
                                 z3="1.554792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.408157"
                                 y3="1.277802"
                                 z3="-0.113759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.567007"
                                 y3="1.371114"
                                 z3="-1.412101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.969099"
                                 y3="-0.321682"
                                 z3="-0.880869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.689531 0.000000 5.638070 4.284695 0.000000 2.432406 2.367160 3.620030 0.000000 1.430566 2.836207 5.150349 1.553059 0.000000 3.133063 1.450433 3.492711 1.542600 2.572735 0.000000 3.759675 3.753190 3.552134 1.539515 2.550189 2.534421 0.000000 2.435406 3.297032 6.110863 2.598710 1.536749 2.998714 3.268854 0.000000 4.478608 2.428373 2.373181 2.597999 3.967515 1.535244 3.076224 4.487052 0.000000 2.985588 4.559429 7.536332 3.935855 2.528547 4.490734 4.529631 1.534833 5.999696 0.000000 4.183320 4.904438 4.244421 2.546515 3.096012 3.894318 1.526481 4.050666 4.406950 4.956956 0.000000 4.769699 3.142366 1.212592 2.979826 4.448751 2.571489 3.399638 5.371534 1.521175 6.804582 4.328343 0.000000 4.346974 5.451412 8.619152 5.132273 3.892322 5.380887 5.615713 2.536391 6.847519 1.526102 6.191029 7.863425 0.000000 4.501075 3.024745 2.381752 3.450757 4.637247 3.136195 4.311266 5.720972 2.554291 7.014042 5.047262 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13224 0.85957 0.93606 0.89944 1.28790 1.01147 1.17643 0.48385 0.24807 0.40696 1.13226 0.85957 0.93381 0.91809 1.34002 1.00140 1.13036 0.54116 0.25799 0.37223 1.13245 0.85920 0.97529 0.83664 1.10572 1.11997 1.17693 0.34909 0.23395 0.38897 1.17430 0.81394 0.71960 0.62331 0.88931 0.87667 0.86461 0.05018 0.01853 0.00338 1.17443 0.81398 0.73758 0.58882 0.88545 0.76067 0.90233 0.01934 0.04651 0.18421 1.17446 0.81398 0.74179 0.59209 0.90994 0.69177 0.93777 0.09620 0.01295 0.16898 1.17425 0.81423 0.71924 0.64422 0.92717 0.86054 0.88562 0.20157 0.10249 0.12060 1.17428 0.81417 0.72633 0.60960 0.87809 0.91058 0.88188 0.06391 0.22800 0.13975 1.17424 0.81406 0.72294 0.67575 0.87045 0.93596 0.89012 0.06804 0.28028 0.15284 1.17427 0.81425 0.72203 0.61233 0.85679 0.92334 0.88441 0.05295 0.19956 0.11711 1.17421 0.81433 0.72548 0.68208 0.92661 0.91574 0.88002 0.23110 0.21248 0.14960 1.17457 0.81375 0.79481 0.35208 0.79316 0.88261 0.81731 0.10459 0.02700 0.10265 1.17423 0.81433 0.72606 0.67375 0.90247 0.91884 0.89816 0.19145 0.22689 0.18992 1.17440 0.81402 0.76459 0.44026 0.91570 0.90245 0.80841 0.04788 0.13518 0.13341 1.17445 0.81414 0.76170 0.62316 0.90951 0.92664 0.77597 0.14729 0.22611 0.20395 0.50644 0.24964 0.51538 0.27512 0.51828 0.23116 0.51353 0.24612 0.51575 0.28667 0.51548 0.28022 0.51575 0.28975 0.50783 0.27213 0.50567 0.24963 0.50939 0.26224 0.51516 0.29112 0.51618 0.27184 0.51444 0.26462 0.51310 0.25747 0.47488 0.17153 0.49320 0.15478 0.51535 0.26251 0.51581 0.27533 0.51559 0.27373 0.50739 0.20186 0.51832 0.25432 0.51321 0.24015</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1425 1.6529 3.4900</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8642</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.7117 -95.4226 -90.4476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0273 -2.8445 5.9425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5177 -1.2286 3.7463 12.0273 -2.8445 5.9425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.1177 94.4503 -12.0636 -8.9056 52.6754 -29.9491 19.7275 25.5325 -3.8484 -2.4381</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3971.7127 -1052.7049 -617.5291 295.9228 -52.3276 240.2970 -29.6170 18.5249 -26.0479 -912.1285 -764.0825 -271.2325 -20.2789 -15.0747 81.3327</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="-1.135385"
                                 y3="1.418674"
                                 z3="-1.153823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.478122"
                                 y3="1.471582"
                                 z3="1.008204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.409601"
                                 y3="-1.840337"
                                 z3="0.478715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.118866"
                                 y3="-0.620893"
                                 z3="-0.125762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.424598"
                                 y3="0.068167"
                                 z3="-0.637177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.38628"
                                 y3="-0.007794"
                                 z3="1.205912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.262058"
                                 y3="-2.164502"
                                 z3="0.025283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.583145"
                                 y3="0.109367"
                                 z3="0.389036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.744868"
                                 y3="-0.570094"
                                 z3="1.712182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.910996"
                                 y3="0.566805"
                                 z3="-0.25483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.719074"
                                 y3="-2.890658"
                                 z3="-1.259849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.857419"
                                 y3="-0.714576"
                                 z3="0.664677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.05155"
                                 y3="0.734364"
                                 z3="0.771068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.269501"
                                 y3="0.509069"
                                 z3="-0.092784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.34742"
                                 y3="0.502981"
                                 z3="-0.922914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.647834"
                                 y3="-0.421038"
                                 z3="-0.904322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.768486"
                                 y3="-0.481661"
                                 z3="-1.531726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.363579"
                                 y3="-0.199251"
                                 z3="2.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.716901"
                                 y3="-2.584956"
                                 z3="0.321929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.967967"
                                 y3="-2.396071"
                                 z3="0.849794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.322365"
                                 y3="0.807311"
                                 z3="1.211478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.722905"
                                 y3="-0.893842"
                                 z3="0.844541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.107334"
                                 y3="0.097561"
                                 z3="2.522665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.589074"
                                 y3="-1.566337"
                                 z3="2.161317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.728146"
                                 y3="1.520315"
                                 z3="-0.785378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.211838"
                                 y3="-0.170059"
                                 z3="-1.027883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.765535"
                                 y3="-2.65932"
                                 z3="-1.527114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.645395"
                                 y3="-3.985444"
                                 z3="-1.127512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.08041"
                                 y3="-2.612796"
                                 z3="-2.119055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.577634"
                                 y3="1.858569"
                                 z3="-0.451723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.564693"
                                 y3="1.91882"
                                 z3="1.886419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.991177"
                                 y3="1.049561"
                                 z3="0.28077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.252589"
                                 y3="-0.212816"
                                 z3="1.307921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.794583"
                                 y3="1.500354"
                                 z3="1.527673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.658624"
                                 y3="1.407265"
                                 z3="0.054269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.653566"
                                 y3="1.396171"
                                 z3="-1.478489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.936844"
                                 y3="-0.413186"
                                 z3="-1.053485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.698252 0.000000 5.826082 4.454518 0.000000 2.500010 2.453717 3.781867 0.000000 1.474597 2.880485 5.315739 1.562460 0.000000 3.149385 1.495352 3.609363 1.550619 2.584961 0.000000 3.871968 3.838633 3.713726 1.557577 2.602914 2.542757 0.000000 2.488113 3.407396 6.302569 2.621252 1.548238 3.081963 3.269593 0.000000 4.523830 2.503732 2.430286 2.618038 3.996545 1.555073 3.068471 4.576469 0.000000 3.039389 4.655988 7.741031 3.975869 2.564567 4.574987 4.566536 1.544993 6.095118 0.000000 4.330692 5.060284 4.601275 2.607342 3.104855 3.951290 1.545228 3.897913 4.504330 4.811702 0.000000 4.878543 3.249362 1.267605 3.080884 4.543476 2.626596 3.498892 5.509500 1.534898 6.949739 4.607650 0.000000 4.416994 5.583636 8.849046 5.193495 3.947373 5.505441 5.647907 2.574800 6.984167 1.543181 6.002979 8.041302 0.000000 4.621277 3.151254 2.421972 3.571966 4.746085 3.204173 4.431008 5.886032 2.597499 7.182557 5.369257 1.496953 8.368804 0.000000 5.563539 4.431577 2.887076 4.673998 5.795421 4.525862 5.409420 7.064621 3.855969 8.285641 6.107346 2.494592 9.553206 1.360537 0.000000 2.574230 2.696028 3.399199 1.110823 2.146081 2.166165 2.175255 3.520416 2.841090 4.709629 2.844971 2.725837 6.051848 2.897729 3.813279 0.000000 2.038357 3.913265 5.718431 2.171949 1.104892 3.515995 2.743274 2.168481 4.782720 2.705567 2.641675 5.126151 4.190475 5.332299 6.224506 2.497181 0.000000 3.630514 2.119035 4.387976 2.184139 2.858191 1.111185 2.790156 2.761790 2.160511 4.274348 4.244765 3.525937 4.936298 4.253757 5.590100 3.086465 3.814413 0.000000 4.651651 4.121103 2.798155 2.180935 3.541886 2.744540 1.105957 4.260772 2.655031 5.628825 2.158124 2.863148 6.670429 4.032462 4.926019 2.488172 3.746603 3.112226 0.000000 4.312167 4.132191 4.428277 2.196346 2.914114 2.768514 1.109843 3.016341 3.381919 4.319751 2.181091 4.182735 5.146015 5.223450 6.308750 3.096529 3.158707 2.553785 1.775696 0.000000 2.716125 2.885360 6.356289 2.946758 2.183997 2.828636 3.805732 1.109748 4.323232 2.175236 4.727893 5.426352 2.765453 5.749697 7.009585 3.848056 3.081135 2.340289 4.640680 3.496693 0.000000 3.444039 3.983539 6.215892 2.792312 2.192384 3.253106 2.888171 1.110605 4.562741 2.180290 3.525773 5.586099 2.842365 6.225405 7.420546 3.826741 2.593733 2.718739 3.868495 2.310093 1.785775 0.000000 5.077119 2.614548 3.103075 3.533598 4.739199 2.169554 4.119207 5.152970 1.110868 6.644920 5.587974 2.162017 7.397515 2.891461 4.129693 3.760762 5.638755 2.542297 3.737973 4.298159 4.673884 5.208665 0.000000 5.227152 3.434070 2.494101 3.006934 4.425538 2.188280 2.889140 4.832843 1.103854 6.374859 4.334253 2.138721 7.164070 3.494584 4.626341 3.405258 5.107670 2.388881 2.276317 2.991155 4.672874 4.558433 1.779810 0.000000 2.620781 4.572964 7.989953 4.248148 2.727092 4.819632 5.123359 2.163574 6.368791 1.106389 5.360627 7.104018 2.188982 7.104180 8.140556 4.788758 2.899174 4.696148 6.151245 5.062653 2.544018 3.081444 6.857128 6.817863 0.000000 3.464750 5.369949 7.946446 4.215387 2.824555 5.114573 4.548376 2.176782 6.568891 1.109542 4.433381 7.289421 2.181587 7.570077 8.586321 4.867717 2.514145 4.898762 5.652096 4.359301 3.088704 2.499351 7.253272 6.765439 1.774861 0.000000 4.143244 5.340991 5.610358 2.971614 2.889188 4.373823 2.217031 3.464930 5.213524 4.077939 1.104549 5.473361 5.253248 6.119443 6.908938 3.349944 2.177666 4.525601 3.096284 2.520934 4.452805 3.107767 6.245016 5.104168 4.676683 3.525628 0.000000 5.426349 5.966800 4.860498 3.549780 4.156843 4.725560 2.188998 4.777265 5.043989 5.669982 1.105214 5.116661 6.730185 6.049605 6.716846 3.798321 3.701515 4.921027 2.432713 2.557323 5.590492 4.214623 6.129620 4.654172 6.319319 5.223659 1.781292 0.000000 4.277545 5.174345 4.418742 2.818222 3.345200 4.249617 2.198215 4.468151 4.709846 5.315880 1.106044 4.470262 6.653459 5.007367 5.544772 2.609544 2.781419 4.785289 2.568050 3.106250 5.274082 4.326717 5.803260 4.712094 5.671620 4.922024 1.786674 1.785084 0.000000 0.998768 1.842760 5.517759 2.542529 1.989292 2.675854 4.063523 2.790816 3.996862 3.580324 4.819567 4.434751 4.772313 4.092730 5.129893 2.627400 2.839227 3.210523 4.692470 4.466348 2.629727 3.722667 4.376893 4.822093 3.186136 4.201753 4.793631 5.883347 4.797951 0.000000 3.519017 0.989333 4.919999 3.311536 3.708198 2.051040 4.562988 3.927487 2.760048 5.142439 5.888815 3.699193 5.847146 3.636019 4.919958 3.642813 4.784323 2.315506 4.770199 4.694882 3.166402 4.450267 2.470129 3.642972 5.072058 5.972589 6.167782 6.738577 6.082395 2.602970 0.000000 5.076714 6.523733 9.836936 6.118800 4.760190 6.530379 6.574061 3.537001 8.032348 2.201608 6.759727 9.030904 1.105731 9.283956 10.422773 6.902433 4.843646 6.016346 7.629529 6.117909 3.792767 3.843989 8.456848 8.236479 2.545505 2.523112 5.905954 7.477427 7.355895 5.522453 6.805376 0.000000 5.066884 5.980641 8.852679 5.345753 4.303007 5.643516 5.509958 2.841493 7.018224 2.202243 5.858074 8.150936 1.107149 8.666551 9.881759 6.304947 4.502760 4.938230 6.498771 4.830576 3.104218 2.660416 7.465949 7.026283 3.116019 2.557532 5.116869 6.433529 6.652481 5.407604 6.222483 1.787218 0.000000 4.537271 5.298310 8.920155 5.394058 4.253767 5.405495 6.019313 2.849877 6.861867 2.197626 6.607650 8.012728 1.106898 8.284804 9.517161 6.263086 4.737675 4.769555 6.965632 5.503148 2.586919 3.238934 7.112967 7.110357 2.547134 3.108172 5.984124 7.372906 7.241550 4.672150 5.387545 1.786006 1.786900 0.000000 3.981723 2.380907 3.360214 3.443877 4.352469 2.914142 4.613972 5.410430 2.737439 6.630371 5.622090 2.216828 7.772604 1.096152 2.150500 2.881817 5.067812 3.938683 4.447444 5.315109 5.148721 5.905970 2.848197 3.798144 6.442718 7.131778 6.213781 6.433852 5.327902 3.306520 2.828960 8.660157 8.172123 7.598018 0.000000 5.798092 4.860418 3.981593 5.354860 6.278175 5.233246 6.253245 7.583765 4.744165 8.691197 6.876770 3.503506 9.984376 2.150061 1.095526 4.435967 6.691176 6.311877 5.881174 7.169633 7.499753 8.065541 4.917207 5.604976 8.411237 9.013962 7.593038 7.560684 6.236399 5.351030 5.321152 10.794707 10.415605 9.915412 2.515803 0.000000 6.343322 5.261474 2.591692 5.144319 6.393196 5.096749 5.591013 7.674904 4.226375 8.937701 6.178176 2.714207 10.218310 2.133901 1.097192 4.291610 6.722711 6.122420 4.941282 6.513147 7.701674 7.906028 4.588664 4.782496 8.882137 9.151948 7.084584 6.627812 5.580910 5.994369 5.761684 11.105922 10.461401 10.248155 3.119527 1.880066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9591329 0.2971008 0.2696853</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= 189 189 189 189 190 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8333 LenP2D= 27126.</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= 194 RedAO= T EigKep= 1.89D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 189 189 189 189 189 MxSgAt= 37 MxSgA2= 37.</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">-694.782545344585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.930206318196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147660973612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.111770843741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181564525545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.255200098838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.856570744903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.083944103466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828744004628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.188974469238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105030365772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190054814338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001080345100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190346149098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291334760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190384969881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038820783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311648867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073321014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311813306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311847154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311966223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311982422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311982662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311982704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.190311982724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-695.190311983</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.924210695579e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.795653396603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.321414921292e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   402653184 MDV=   223621255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621255 LenY=   223583178</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=  18915 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">-5.60508647e-02 6.50297838e-01 1.37306513e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583405 0.027113953 -0.021858923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004095337 0.023648732 -0.012238719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034741930 -0.070115137 -0.014135949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001475043 -0.008953660 -0.000975242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005184186 -0.005229428 0.001760857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004788603 -0.002750410 0.000960559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007368395 -0.004611811 0.005903979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048274 -0.004670199 -0.003023141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002456980 -0.011751684 0.013589580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236163 0.003526732 -0.003032611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234955 -0.005318461 -0.003783971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027138413 0.055534814 0.015247180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005493054 0.001323694 -0.001388545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022031165 0.005407018 0.007092225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023577656 0.001934957 -0.014950862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005175866 -0.002118195 0.006289141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845220 -0.000159709 0.010690085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453834 -0.005353779 -0.002028468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002845572 0.000421272 -0.001931006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001312876 0.000216695 0.000858300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822939 0.001745904 -0.000294398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002133135 -0.002646751 0.000985785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093038 0.003458513 0.000126233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836276 0.002221486 -0.004342141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000925208 -0.002162375 0.001750691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377008 -0.001874798 0.000015915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003949649 0.000257253 -0.002261177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844036 -0.005901735 0.000543441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004624459 0.001767174 -0.002365892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542046 -0.004801308 0.005203351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002862886 0.007101625 0.012139729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005992694 0.001831705 -0.002091589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827616 -0.006291199 0.003939520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742747 0.005107616 0.004253655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003190532 0.001025992 0.000246261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000556456 0.009534987 -0.003927095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794597 -0.008469479 0.003033244</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070115137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011790850</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204194667117</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204421407898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226740781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204419132011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002275887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204422540130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003408119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204626963624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204423493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204626748898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000214725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627296145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000547247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627471540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627485470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627485765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627485817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204627485848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-695.204627486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.916551539098e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.758983041851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.303540641260e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   402653184 MDV=   223621255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621255 LenY=   223583178</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.793151 -18.758682 -18.723617 -9.994729 -9.977426 -9.934694 -9.920589 -9.919013 -9.916673 -9.908336 -9.898390 -9.885332 -9.883651 -9.880382 -9.876268 -0.956853 -0.951254 -0.895780 -0.750149 -0.720392 -0.704421 -0.692764 -0.652358 -0.624146 -0.587499 -0.561625 -0.556226 -0.520179 -0.504613 -0.478878 -0.465746 -0.443605 -0.437956 -0.419241 -0.411846 -0.398951 -0.387558 -0.385716 -0.371136 -0.370795 -0.361046 -0.354068 -0.345300 -0.338178 -0.333509 -0.329523 -0.320320 -0.316193 -0.307218 -0.300357 -0.290647 -0.286318 -0.275858 -0.272476 -0.258818 -0.252092 -0.232812 -0.206231 -0.193538 -0.106120 0.001150 0.014376 0.067514 0.078067 0.089009 0.094355 0.096433 0.103410 0.106365 0.115236 0.121705 0.127315 0.131799 0.141139 0.146591 0.148172 0.151773 0.160485 0.167633 0.172052 0.176884 0.179555 0.186374 0.188076 0.193503 0.196174 0.204539 0.206801 0.214527 0.219796 0.229466 0.233625 0.241709 0.244240 0.260810 0.266156 0.273278 0.280155 0.283927 0.292607 0.300995 0.305282 0.314522 0.320323 0.331226 0.335225 0.346981 0.352476 0.360604 0.372522 0.378887 0.401238 0.405119 0.409795 0.417832 0.433754 0.445674 0.447459 0.460495 0.470757 0.487655 0.498021 0.508716 0.519473 0.528933 0.531608 0.538194 0.562771 0.586610 0.591049 0.624541 0.683135 0.688001 0.701968 0.721810 0.736132 0.761391 0.784895 0.794980 0.823792 0.837217 0.859545 0.880315 0.895944 0.905662 0.922146 0.950885 0.960460 0.973506 0.982515 0.986527 1.014317 1.047928 1.057070 1.067803 1.081144 1.090960 1.093062 1.102971 1.117956 1.137473 1.144035 1.151067 1.173455 1.178211 1.183747 1.211915 1.228302 1.234335 1.254531 1.294474 1.329891 1.357792 1.394551 1.419496 1.488469 1.691565 1.712132 1.758488 22.369371 22.463682 22.529218 22.551938 22.583678 22.610478 22.645865 22.647942 22.677563 22.682869 22.685267 22.700841 41.481594 41.545861 41.572578</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">29.118592 29.117091 29.117983 15.956645 15.960478 15.959815 15.955995 15.954600 15.954633 15.956884 15.958057 15.957148 15.957410 15.958429 15.957714 2.508063 2.629172 2.501380 1.504584 1.601365 1.436126 1.433125 1.477766 1.498681 1.525479 1.484415 1.426443 1.253588 1.356989 1.642103 1.415206 1.190650 1.208909 1.129915 1.124263 1.428153 1.189886 1.072952 1.333314 1.454792 1.619465 1.271098 1.166077 1.268361 1.519776 1.513942 1.588046 1.301381 1.324808 1.195711 1.488536 1.263935 1.323193 1.181933 2.003580 1.420661 2.132410 2.320719 2.255153 1.705004 1.577723 1.633028 1.599670 1.219205 1.265605 1.020958 1.605485 1.261763 1.206770 1.419378 1.278287 1.092588 1.288526 1.313649 1.114859 0.988009 1.342099 1.364557 1.304719 1.302973 1.172528 1.228325 1.211939 1.191513 1.363414 1.391676 1.438123 1.329862 1.025690 1.428080 1.543565 1.350349 1.331017 1.556520 1.533149 1.752367 1.343394 1.449999 1.454691 1.594472 1.704465 1.671190 1.474267 1.918225 1.666090 1.524730 1.387631 1.641571 1.605857 1.923508 1.750460 1.879028 2.008386 2.213574 2.197363 2.016324 1.923490 2.448870 2.152498 2.410462 2.134640 2.302407 2.292417 1.945090 2.088696 2.216100 2.367227 2.143783 2.425372 2.120538 1.957875 2.284718 1.946662 2.509332 2.164475 2.357706 2.349761 2.606195 2.724351 2.797296 2.833796 3.022533 2.845713 2.882132 3.079240 2.989547 2.700470 2.924681 3.069815 3.007438 2.751733 2.960975 2.865720 2.862984 2.752539 2.717955 2.720459 2.690586 2.618007 2.754236 2.766418 2.629286 2.772338 2.724699 2.828561 2.724370 2.744990 2.657828 2.771166 2.900402 2.804702 2.834177 2.832282 2.849857 2.840121 3.003715 5.086856 4.848893 5.050487 57.408446 57.410953 57.401118 57.414426 57.407421 57.404824 57.390287 57.385722 57.395704 57.382254 57.384389 57.380381 105.848426 105.843282 105.846486</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.916551539098D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2832.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T07:57:17.000+01:00</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.441978 -0.486882 -0.178221 -0.033838 -0.113320 -0.139940 -0.449922 -0.426577 -0.584698 -0.357036 -0.711651 0.137467 -0.716097 -0.136301 -0.562924 0.243927 0.209496 0.250562 0.240345 0.197580 0.204297 0.194499 0.220043 0.244701 0.228368 0.193716 0.211977 0.220937 0.229427 0.353590 0.352022 0.222144 0.208858 0.210676 0.290749 0.227364 0.246641</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="54">-9.93469 -9.92059 -9.91901 -9.91667 -9.90834 -9.89839 -9.88533 -9.88365 -9.88038 -9.87627 -0.95685 -0.95125 -0.89578 -0.75015 -0.72039 -0.70442 -0.69276 -0.65236 -0.62415 -0.58750 -0.56162 -0.55623 -0.52018 -0.50461 -0.47888 -0.46575 -0.44360 -0.43796 -0.41924 -0.41185 -0.39895 -0.38756 -0.38572 -0.37114 -0.37079 -0.36105 -0.35407 -0.34530 -0.33818 -0.33351 -0.32952 -0.32032 -0.31619 -0.30722 -0.30036 -0.29065 -0.28632 -0.27586 -0.27248 -0.25882 -0.25209 -0.23281 -0.20623 -0.19354</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10612 0.00115 0.01438 0.06751 0.07807 0.08901 0.09435 0.09643 0.10341 0.10636 0.11524 0.12170 0.12732 0.13180 0.14114 0.14659 0.14817 0.15177 0.16048 0.16763 0.17205 0.17688 0.17955 0.18637 0.18808 0.19350 0.19617 0.20454 0.20680 0.21453 0.21980 0.22947 0.23362 0.24171 0.24424 0.26081 0.26616 0.27328 0.28015 0.28393 0.29261 0.30100 0.30528 0.31452 0.32032 0.33123 0.33522 0.34698 0.35248 0.36060 0.37252 0.37889 0.40124 0.40512 0.40979 0.41783 0.43375 0.44567 0.44746 0.46049 0.47076 0.48766 0.49802 0.50872 0.51947 0.52893 0.53161 0.53819 0.56277 0.58661 0.59105 0.62454 0.68313 0.68800 0.70197 0.72181 0.73613 0.76139 0.78489 0.79498 0.82379 0.83722 0.85955 0.88031 0.89594 0.90566 0.92215 0.95088 0.96046 0.97351 0.98251 0.98653 1.01432 1.04793 1.05707 1.06780 1.08114 1.09096 1.09306 1.10297 1.11796 1.13747 1.14403 1.15107 1.17346 1.17821 1.18375 1.21191 1.22830 1.23434 1.25453 1.29447 1.32989 1.35779 1.39455 1.41950 1.48847 1.69156 1.71213 1.75849 22.36937 22.46368 22.52922 22.55194 22.58368 22.61048 22.64587 22.64794 22.67756 22.68287 22.68527 22.70084 41.48159 41.54586 41.57258</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="194">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-18.79315 -18.75868 -18.72362 -9.99473 -9.97743 -9.93469 -9.92059 -9.91901 -9.91667 -9.90834 -9.89839 -9.88533 -9.88365 -9.88038 -9.87627 -0.95685 -0.95125 -0.89578 -0.75015 -0.72039 -0.70442 -0.69276 -0.65236 -0.62415 -0.58750 -0.56162 -0.55623 -0.52018 -0.50461 -0.47888 -0.46575 -0.44360 -0.43796 -0.41924 -0.41185 -0.39895 -0.38756 -0.38572 -0.37114 -0.37079 -0.36105 -0.35407 -0.34530 -0.33818 -0.33351 -0.32952 -0.32032 -0.31619 -0.30722 -0.30036 -0.29065 -0.28632 -0.27586 -0.27248 -0.25882 -0.25209 -0.23281 -0.20623 -0.19354 -0.10612 0.00115 0.01438 0.06751 0.07807 0.08901 0.09435 0.09643 0.10341 0.10636 0.11524 0.12170 0.12732 0.13180 0.14114 0.14659 0.14817 0.15177 0.16048 0.16763 0.17205 0.17688 0.17955 0.18637 0.18808 0.19350 0.19617 0.20454 0.20680 0.21453 0.21980 0.22947 0.23362 0.24171 0.24424 0.26081 0.26616 0.27328 0.28015 0.28393 0.29261 0.30100 0.30528 0.31452 0.32032 0.33123 0.33522 0.34698 0.35248 0.36060 0.37252 0.37889 0.40124 0.40512 0.40979 0.41783 0.43375 0.44567 0.44746 0.46049 0.47076 0.48766 0.49802 0.50872 0.51947 0.52893 0.53161 0.53819 0.56277 0.58661 0.59105 0.62454 0.68313 0.68800 0.70197 0.72181 0.73613 0.76139 0.78489 0.79498 0.82379 0.83722 0.85955 0.88031 0.89594 0.90566 0.92215 0.95088 0.96046 0.97351 0.98251 0.98653 1.01432 1.04793 1.05707 1.06780 1.08114 1.09096 1.09306 1.10297 1.11796 1.13747 1.14403 1.15107 1.17346 1.17821 1.18375 1.21191 1.22830 1.23434 1.25453 1.29447 1.32989 1.35779 1.39455 1.41950 1.48847 1.69156 1.71213 1.75849 22.36937 22.46368 22.52922 22.55194 22.58368 22.61048 22.64587 22.64794 22.67756 22.68287 22.68527 22.70084 41.48159 41.54586 41.57258</array>
                        <matrix cols="194"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="194">0.00000 0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.01462 0.00541 -0.12303 0.02248 -0.01516 0.01904 -0.00133 -0.02234 -0.01438 -0.00823 0.00127 0.01699 0.00167 -0.00184 -0.00641 0.00278 -0.00921 -0.00584 0.01270 -0.00002 0.01276 0.00242 0.01030 -0.00956 -0.01212 0.00473 -0.00406 -0.01743 0.00127 -0.00336 0.01179 -0.00935 0.00159 -0.02110 -0.00310 -0.00706 0.01297 -0.00174 0.00088 -0.01283 -0.00516 0.02983 -0.00045 -0.00089 -0.00024 0.00215 0.00942 0.00550 0.02115 -0.00177 0.00424 -0.03138 -0.02193 0.02471 -0.00902 0.01329 0.01019 -0.00011 -0.00123 -0.00127 0.00715 -0.02232 -0.00980 -0.00289 -0.01025 0.00449 -0.00875 0.00305 0.00986 0.01040 -0.00833 0.00531 -0.00159 -0.00376 -0.00126 -0.00130 0.00460 -0.00043 0.00813 0.00748 0.00476 -0.00418 0.00119 0.00248 -0.00417 0.00320 -0.00488 0.00482 0.00292 -0.00345 0.00173 0.00276 0.00221 0.00739 -0.00048 -0.01560 -0.00464 0.00324 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                           <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>
                        </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="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13233 0.85948 0.94172 0.91813 1.25514 1.00806 1.17990 0.46312 0.28432 0.41368 1.13232 0.85954 0.93571 0.93353 1.34453 0.99384 1.10534 0.55639 0.28581 0.36136 1.13255 0.85913 0.97786 0.86389 1.11500 1.09833 1.14700 0.36522 0.26333 0.40137 1.17432 0.81398 0.71969 0.62520 0.89039 0.86647 0.86473 0.05879 0.03532 0.02490 1.17446 0.81399 0.73480 0.60995 0.87690 0.74663 0.90985 0.01626 0.04865 0.18903 1.17452 0.81398 0.73998 0.60713 0.90275 0.67293 0.93758 0.09423 0.00807 0.16214 1.17428 0.81424 0.71965 0.64619 0.92684 0.84962 0.88318 0.19259 0.10390 0.12626 1.17431 0.81419 0.72571 0.61508 0.87059 0.90768 0.87982 0.05771 0.21436 0.14887 1.17426 0.81408 0.72317 0.67997 0.86004 0.93929 0.88554 0.06543 0.25637 0.15824 1.17429 0.81426 0.72242 0.61712 0.84953 0.92560 0.88024 0.05004 0.19943 0.12169 1.17424 0.81435 0.72357 0.69601 0.91709 0.90818 0.87921 0.22485 0.21088 0.16141 1.17467 0.81382 0.79395 0.37997 0.79183 0.86281 0.79085 0.10082 0.01810 0.11052 1.17427 0.81436 0.72454 0.68538 0.89319 0.91257 0.89256 0.18702 0.22622 0.19386 1.17445 0.81406 0.76456 0.46828 0.87966 0.90545 0.81747 0.07034 0.12663 0.12674 1.17451 0.81418 0.76461 0.62797 0.85732 0.94077 0.78241 0.15249 0.21804 0.18823 0.51132 0.24177 0.52071 0.25963 0.51793 0.24227 0.51515 0.24164 0.51429 0.29001 0.51428 0.28798 0.51376 0.29281 0.50636 0.27660 0.50786 0.24282 0.51071 0.25500 0.51421 0.29833 0.51247 0.27386 0.51058 0.27010 0.50966 0.26569 0.47050 0.17094 0.48502 0.15916 0.51136 0.26986 0.51130 0.28459 0.51115 0.28139 0.50934 0.22114 0.51188 0.26319 0.50685 0.24366</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.455869 -0.508369 -0.223695 -0.073805 -0.120526 -0.113303 -0.436746 -0.408334 -0.556390 -0.354613 -0.709788 0.162666 -0.703937 -0.147650 -0.520525 0.246908 0.219659 0.239801 0.243210 0.195701 0.197738 0.193435 0.217046 0.249321 0.234289 0.187458 0.213666 0.219317 0.224649 0.358567 0.355824 0.218784 0.204114 0.207454 0.269517 0.224932 0.249495</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.29794664e-03 4.44983339e-01 1.35197813e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0084 1.1310 3.4364</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6177</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.3500 -96.3797 -89.3613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4722 -3.7669 6.9214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6530 -1.6827 5.3357 13.4722 -3.7669 6.9214</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.4459 84.3853 -12.2209 -8.8159 56.2451 -35.8003 18.9726 25.0546 -2.6965 -2.0853</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4219.9256 -1076.1790 -599.4007 300.9209 -98.4360 228.2457 -14.3564 -4.4461 -11.3973 -951.1487 -790.3715 -272.9838 -12.2148 -27.8513 75.2160</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-695.2046275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.829E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.814E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7159169,-1.2510339,3.9669508,10.0162535,-2.80061,5.1458887</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0032979 0.4449833 1.3519781</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.13538488"
                        y3="1.41867361"
                        z3="-1.15382321">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000100789 -0.000158241 -0.000064508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000086889 -0.000024569 -0.000019151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000124537 -0.000159549 0.000002565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000017292 0.000184068 0.000056213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006595 0.000027478 0.000077477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024748 -0.000076856 -0.000216275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024987 -0.000012972 0.000116815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000051776 0.000073262 0.000077876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000145625 -0.000060999 0.000152368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000050259 0.000016145 0.000004982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031806 -0.000121999 -0.000088808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000333276 0.000296269 -0.000246432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000052084 -0.000001434 0.000047258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000085861 -0.000061182 0.000095831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000116510 0.000012320 -0.000040970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040219 0.000017357 -0.000037593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000039224 0.000063086 -0.000024351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000054130 0.000012201 0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017601 0.000000462 -0.000011138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036082 -0.000015030 -0.000011901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004645 -0.000028383 0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006421 0.000019188 -0.000039805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007797 0.000014208 -0.000022767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000041544 0.000008374 -0.000035053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014079 -0.000037833 -0.000011148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002308 0.000011185 0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000052342 -0.000040131 0.000032370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014430 0.000031304 -0.000021838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000042416 -0.000013577 0.000035187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000117462 0.000054116 0.000051800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000052206 0.000044703 0.000057117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000045680 -0.000011857 0.000022938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000019377 0.000037981 -0.000008851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000014155 -0.000041537 -0.000005895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000027620 -0.000040292 -0.000012949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000076721 -0.000030951 0.000025579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000087218 0.000013680 0.000050648</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.47812164"
                        y3="1.47158186"
                        z3="1.00820351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.40960068"
                        y3="-1.84033707"
                        z3="0.47871536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11886645"
                        y3="-0.62089323"
                        z3="-0.12576206"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.42459791"
                        y3="0.0681665"
                        z3="-0.63717659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38627973"
                        y3="-0.00779419"
                        z3="1.20591206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26205782"
                        y3="-2.1645017"
                        z3="0.02528268"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58314456"
                        y3="0.10936652"
                        z3="0.38903618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74486775"
                        y3="-0.57009407"
                        z3="1.71218159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.91099581"
                        y3="0.56680492"
                        z3="-0.25483046"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71907408"
                        y3="-2.89065785"
                        z3="-1.25984926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85741919"
                        y3="-0.71457644"
                        z3="0.66467655"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.05154967"
                        y3="0.73436371"
                        z3="0.77106825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26950117"
                        y3="0.50906949"
                        z3="-0.09278415"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.34742004"
                        y3="0.50298058"
                        z3="-0.92291401"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64783387"
                        y3="-0.4210384"
                        z3="-0.90432208"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.76848574"
                        y3="-0.48166098"
                        z3="-1.53172557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.36357894"
                        y3="-0.19925082"
                        z3="2.00327487"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.71690052"
                        y3="-2.58495623"
                        z3="0.32192881"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96796682"
                        y3="-2.39607076"
                        z3="0.8497943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32236516"
                        y3="0.80731054"
                        z3="1.21147762"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72290518"
                        y3="-0.89384166"
                        z3="0.84454108"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.10733419"
                        y3="0.09756082"
                        z3="2.52266511"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.58907385"
                        y3="-1.56633703"
                        z3="2.1613166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72814586"
                        y3="1.52031511"
                        z3="-0.78537829"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21183818"
                        y3="-0.1700586"
                        z3="-1.02788292"/>
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                        id="a27"
                        x3="-1.76553542"
                        y3="-2.65932002"
                        z3="-1.52711373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.64539479"
                        y3="-3.98544387"
                        z3="-1.12751199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08041045"
                        y3="-2.61279631"
                        z3="-2.11905482"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.57763447"
                        y3="1.85856908"
                        z3="-0.45172303"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.56469253"
                        y3="1.91882"
                        z3="1.88641926"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.99117728"
                        y3="1.04956066"
                        z3="0.28077046"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.25258853"
                        y3="-0.21281622"
                        z3="1.30792147"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.79458294"
                        y3="1.50035409"
                        z3="1.52767301"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65862409"
                        y3="1.40726479"
                        z3="0.05426905"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.65356603"
                        y3="1.39617058"
                        z3="-1.47848943"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.93684366"
                        y3="-0.41318638"
                        z3="-1.05348523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22O3)]</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="-1.13539"
                        y3="1.41867"
                        z3="-1.15382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.47812"
                        y3="1.47158"
                        z3="1.0082"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4096"
                        y3="-1.84034"
                        z3="0.47872"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.11887"
                        y3="-0.62089"
                        z3="-0.12576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4246"
                        y3="0.06817"
                        z3="-0.63718"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.38628"
                        y3="-0.00779"
                        z3="1.20591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.26206"
                        y3="-2.1645"
                        z3="0.02528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.58315"
                        y3="0.10937"
                        z3="0.38904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.74487"
                        y3="-0.57009"
                        z3="1.71218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.9110"
                        y3="0.56681"
                        z3="-0.25483"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71907"
                        y3="-2.89066"
                        z3="-1.25985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85742"
                        y3="-0.71458"
                        z3="0.66468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.05155"
                        y3="0.73436"
                        z3="0.77107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2695"
                        y3="0.50907"
                        z3="-0.09278"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.34742"
                        y3="0.50298"
                        z3="-0.92291"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.64783"
                        y3="-0.42104"
                        z3="-0.90432"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.76849"
                        y3="-0.48166"
                        z3="-1.53173"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.36358"
                        y3="-0.19925"
                        z3="2.00327"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7169"
                        y3="-2.58496"
                        z3="0.32193"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96797"
                        y3="-2.39607"
                        z3="0.84979"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.32237"
                        y3="0.80731"
                        z3="1.21148"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72291"
                        y3="-0.89384"
                        z3="0.84454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.10733"
                        y3="0.09756"
                        z3="2.52266"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.58907"
                        y3="-1.56634"
                        z3="2.16132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72815"
                        y3="1.52032"
                        z3="-0.78538"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21184"
                        y3="-0.17006"
                        z3="-1.02788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.76554"
                        y3="-2.65932"
                        z3="-1.52711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6454"
                        y3="-3.98544"
                        z3="-1.12751"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08041"
                        y3="-2.6128"
                        z3="-2.11905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.57763"
                        y3="1.85857"
                        z3="-0.45172"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.56469"
                        y3="1.91882"
                        z3="1.88642"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.99118"
                        y3="1.04956"
                        z3="0.28077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.25259"
                        y3="-0.21282"
                        z3="1.30792"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.79458"
                        y3="1.50035"
                        z3="1.52767"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.65862"
                        y3="1.40727"
                        z3="0.05427"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.65357"
                        y3="1.39617"
                        z3="-1.47849"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.93684"
                        y3="-0.41319"
                        z3="-1.05349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C12H22O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/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-15094.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=000254446-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000650 0.000128 0.050561 0.014978</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.081333e-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">1068.5825744119</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-1.135385"
                                 y3="1.418674"
                                 z3="-1.153823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.478122"
                                 y3="1.471582"
                                 z3="1.008204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.409601"
                                 y3="-1.840337"
                                 z3="0.478715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.118866"
                                 y3="-0.620893"
                                 z3="-0.125762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.424598"
                                 y3="0.068167"
                                 z3="-0.637177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.38628"
                                 y3="-0.007794"
                                 z3="1.205912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.262058"
                                 y3="-2.164502"
                                 z3="0.025283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.583145"
                                 y3="0.109367"
                                 z3="0.389036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.744868"
                                 y3="-0.570094"
                                 z3="1.712182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.910996"
                                 y3="0.566805"
                                 z3="-0.25483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.719074"
                                 y3="-2.890658"
                                 z3="-1.259849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.857419"
                                 y3="-0.714576"
                                 z3="0.664677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.05155"
                                 y3="0.734364"
                                 z3="0.771068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.269501"
                                 y3="0.509069"
                                 z3="-0.092784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.34742"
                                 y3="0.502981"
                                 z3="-0.922914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.647834"
                                 y3="-0.421038"
                                 z3="-0.904322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.768486"
                                 y3="-0.481661"
                                 z3="-1.531726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.363579"
                                 y3="-0.199251"
                                 z3="2.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.716901"
                                 y3="-2.584956"
                                 z3="0.321929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.967967"
                                 y3="-2.396071"
                                 z3="0.849794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.322365"
                                 y3="0.807311"
                                 z3="1.211478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.722905"
                                 y3="-0.893842"
                                 z3="0.844541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.107334"
                                 y3="0.097561"
                                 z3="2.522665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.589074"
                                 y3="-1.566337"
                                 z3="2.161317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.728146"
                                 y3="1.520315"
                                 z3="-0.785378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.211838"
                                 y3="-0.170059"
                                 z3="-1.027883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.765535"
                                 y3="-2.65932"
                                 z3="-1.527114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.645395"
                                 y3="-3.985444"
                                 z3="-1.127512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.08041"
                                 y3="-2.612796"
                                 z3="-2.119055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.577634"
                                 y3="1.858569"
                                 z3="-0.451723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.564693"
                                 y3="1.91882"
                                 z3="1.886419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.991177"
                                 y3="1.049561"
                                 z3="0.28077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.252589"
                                 y3="-0.212816"
                                 z3="1.307921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.794583"
                                 y3="1.500354"
                                 z3="1.527673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.658624"
                                 y3="1.407265"
                                 z3="0.054269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.653566"
                                 y3="1.396171"
                                 z3="-1.478489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.936844"
                                 y3="-0.413186"
                                 z3="-1.053485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.698252 0.000000 5.826082 4.454519 0.000000 2.500011 2.453717 3.781867 0.000000 1.474597 2.880485 5.315739 1.562461 0.000000 3.149385 1.495352 3.609363 1.550619 2.584962 0.000000 3.871969 3.838633 3.713726 1.557577 2.602914 2.542758 0.000000 2.488113 3.407397 6.302570 2.621253 1.548238 3.081963 3.269593 0.000000 4.523830 2.503731 2.430287 2.618038 3.996546 1.555073 3.068471 4.576470 0.000000 3.039389 4.655989 7.741031 3.975869 2.564567 4.574988 4.566536 1.544992 6.095119 0.000000 4.330693 5.060285 4.601276 2.607343 3.104856 3.951290 1.545228 3.897914 4.504331 4.811702 0.000000 4.878543 3.249362 1.267606 3.080883 4.543477 2.626596 3.498892 5.509501 1.534898 6.949739 4.607650 0.000000 4.416994 5.583636 8.849047 5.193496 3.947373 5.505441 5.647907 2.574800 6.984168 1.543181 6.002979 8.041302 0.000000 4.621277 3.151254 2.421972 3.571965 4.746085 3.204173 4.431008 5.886032 2.597499 7.182557 5.369256 1.496952 8.368804 0.000000 5.563539 4.431577 2.887076 4.673998 5.795421 4.525861 5.409421 7.064621 3.855969 8.285641 6.107346 2.494593 9.553206 1.360537 0.000000 2.574230 2.696028 3.399200 1.110822 2.146081 2.166164 2.175255 3.520416 2.841090 4.709629 2.844971 2.725837 6.051848 2.897729 3.813279 0.000000 2.038357 3.913266 5.718431 2.171950 1.104893 3.515996 2.743275 2.168481 4.782721 2.705567 2.641675 5.126152 4.190476 5.332299 6.224506 2.497181 0.000000 3.630514 2.119035 4.387976 2.184139 2.858192 1.111185 2.790156 2.761790 2.160511 4.274348 4.244765 3.525937 4.936299 4.253757 5.590100 3.086465 3.814414 0.000000 4.651651 4.121103 2.798155 2.180935 3.541887 2.744540 1.105957 4.260773 2.655031 5.628826 2.158124 2.863148 6.670430 4.032461 4.926018 2.488173 3.746603 3.112226 0.000000 4.312168 4.132192 4.428277 2.196347 2.914115 2.768514 1.109842 3.016342 3.381919 4.319751 2.181091 4.182735 5.146015 5.223450 6.308751 3.096529 3.158708 2.553786 1.775697 0.000000 2.716125 2.885360 6.356289 2.946758 2.183997 2.828637 3.805732 1.109749 4.323232 2.175236 4.727893 5.426352 2.765453 5.749697 7.009585 3.848056 3.081136 2.340289 4.640680 3.496694 0.000000 3.444040 3.983540 6.215892 2.792312 2.192385 3.253106 2.888170 1.110606 4.562741 2.180290 3.525772 5.586099 2.842365 6.225405 7.420546 3.826741 2.593734 2.718739 3.868495 2.310092 1.785776 0.000000 5.077118 2.614547 3.103076 3.533597 4.739199 2.169554 4.119207 5.152971 1.110868 6.644920 5.587973 2.162016 7.397515 2.891461 4.129693 3.760761 5.638756 2.542297 3.737973 4.298159 4.673884 5.208665 0.000000 5.227152 3.434070 2.494102 3.006934 4.425538 2.188280 2.889140 4.832843 1.103854 6.374859 4.334253 2.138721 7.164070 3.494584 4.626341 3.405258 5.107670 2.388882 2.276317 2.991155 4.672874 4.558433 1.779810 0.000000 2.620781 4.572964 7.989953 4.248149 2.727092 4.819632 5.123360 2.163573 6.368791 1.106389 5.360627 7.104017 2.188982 7.104180 8.140556 4.788758 2.899174 4.696148 6.151246 5.062653 2.544018 3.081444 6.857128 6.817863 0.000000 3.464751 5.369950 7.946446 4.215388 2.824555 5.114573 4.548376 2.176782 6.568891 1.109543 4.433381 7.289421 2.181587 7.570076 8.586320 4.867717 2.514145 4.898762 5.652096 4.359300 3.088705 2.499351 7.253271 6.765439 1.774861 0.000000 4.143244 5.340991 5.610358 2.971614 2.889189 4.373823 2.217031 3.464931 5.213524 4.077940 1.104549 5.473361 5.253249 6.119443 6.908938 3.349944 2.177666 4.525601 3.096285 2.520934 4.452805 3.107767 6.245015 5.104169 4.676683 3.525628 0.000000 5.426350 5.966800 4.860498 3.549780 4.156843 4.725560 2.188998 4.777266 5.043990 5.669982 1.105214 5.116661 6.730185 6.049605 6.716846 3.798321 3.701516 4.921027 2.432714 2.557322 5.590492 4.214623 6.129620 4.654173 6.319319 5.223658 1.781292 0.000000 4.277545 5.174345 4.418742 2.818222 3.345201 4.249617 2.198215 4.468151 4.709846 5.315881 1.106044 4.470262 6.653460 5.007366 5.544772 2.609544 2.781419 4.785289 2.568050 3.106250 5.274082 4.326717 5.803260 4.712095 5.671620 4.922024 1.786674 1.785085 0.000000 0.998768 1.842761 5.517759 2.542528 1.989291 2.675854 4.063523 2.790817 3.996862 3.580324 4.819567 4.434751 4.772314 4.092730 5.129892 2.627399 2.839227 3.210523 4.692470 4.466348 2.629728 3.722668 4.376892 4.822093 3.186137 4.201753 4.793631 5.883347 4.797951 0.000000 3.519017 0.989332 4.919999 3.311536 3.708198 2.051039 4.562988 3.927488 2.760048 5.142439 5.888815 3.699192 5.847147 3.636018 4.919957 3.642813 4.784323 2.315506 4.770199 4.694883 3.166402 4.450267 2.470128 3.642972 5.072058 5.972589 6.167782 6.738577 6.082395 2.602969 0.000000 5.076713 6.523733 9.836936 6.118801 4.760190 6.530379 6.574061 3.537000 8.032348 2.201607 6.759727 9.030903 1.105731 9.283956 10.422773 6.902432 4.843646 6.016346 7.629529 6.117909 3.792767 3.843989 8.456848 8.236479 2.545504 2.523112 5.905954 7.477427 7.355895 5.522453 6.805377 0.000000 5.066884 5.980642 8.852680 5.345754 4.303007 5.643517 5.509958 2.841493 7.018225 2.202242 5.858075 8.150936 1.107148 8.666551 9.881759 6.304948 4.502760 4.938230 6.498772 4.830576 3.104219 2.660417 7.465950 7.026283 3.116018 2.557532 5.116869 6.433529 6.652481 5.407605 6.222484 1.787218 0.000000 4.537270 5.298310 8.920155 5.394058 4.253767 5.405496 6.019313 2.849877 6.861867 2.197625 6.607650 8.012728 1.106898 8.284804 9.517161 6.263086 4.737675 4.769555 6.965632 5.503148 2.586919 3.238934 7.112967 7.110357 2.547134 3.108173 5.984124 7.372906 7.241551 4.672150 5.387546 1.786006 1.786900 0.000000 3.981723 2.380907 3.360214 3.443877 4.352469 2.914142 4.613973 5.410430 2.737439 6.630371 5.622090 2.216828 7.772604 1.096153 2.150499 2.881816 5.067813 3.938684 4.447444 5.315109 5.148721 5.905970 2.848197 3.798144 6.442718 7.131778 6.213781 6.433853 5.327902 3.306519 2.828959 8.660157 8.172123 7.598018 0.000000 5.798092 4.860418 3.981593 5.354860 6.278175 5.233245 6.253246 7.583766 4.744165 8.691197 6.876770 3.503506 9.984376 2.150061 1.095526 4.435967 6.691176 6.311877 5.881174 7.169633 7.499753 8.065541 4.917206 5.604976 8.411237 9.013962 7.593038 7.560685 6.236399 5.351029 5.321151 10.794706 10.415605 9.915411 2.515803 0.000000 6.343323 5.261474 2.591692 5.144319 6.393196 5.096749 5.591013 7.674905 4.226375 8.937701 6.178176 2.714208 10.218311 2.133901 1.097193 4.291610 6.722712 6.122421 4.941282 6.513148 7.701674 7.906029 4.588664 4.782497 8.882137 9.151948 7.084584 6.627813 5.580910 5.994369 5.761683 11.105922 10.461402 10.248155 3.119527 1.880066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22O3</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="-1.299606"
                                 y3="-1.200464"
                                 z3="1.54395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.319721"
                                 y3="-1.881254"
                                 z3="-0.504188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.615391"
                                 y3="1.115118"
                                 z3="-0.559407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.038595"
                                 y3="0.454206"
                                 z3="0.157598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.421934"
                                 y3="0.037987"
                                 z3="0.752931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.405119"
                                 y3="-0.473988"
                                 z3="-1.002571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.002883"
                                 y3="1.939351"
                                 z3="-0.310025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.566075"
                                 y3="-0.083017"
                                 z3="-0.283091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.825938"
                                 y3="-0.185878"
                                 z3="-1.565171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.945497"
                                 y3="-0.244261"
                                 z3="0.39381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.379204"
                                 y3="2.962354"
                                 z3="0.783229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.936355"
                                 y3="0.045106"
                                 z3="-0.530989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.086676"
                                 y3="-0.490038"
                                 z3="-0.615502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.193039"
                                 y3="-1.034194"
                                 z3="0.474044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.255102"
                                 y3="-0.97871"
                                 z3="1.322575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.690712"
                                 y3="0.334106"
                                 z3="0.986823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.708252"
                                 y3="0.79611"
                                 z3="1.503969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.308253"
                                 y3="-0.367841"
                                 z3="-1.847891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.027747"
                                 y3="2.175886"
                                 z3="-0.651852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.661823"
                                 y3="2.073897"
                                 z3="-1.188554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.380527"
                                 y3="-0.960782"
                                 z3="-0.936271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.581617"
                                 y3="0.813635"
                                 z3="-0.938238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.115898"
                                 y3="-1.043242"
                                 z3="-2.209281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.793583"
                                 y3="0.707135"
                                 z3="-2.213225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.88212"
                                 y3="-1.081982"
                                 z3="1.113743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.165701"
                                 y3="0.665655"
                                 z3="0.989334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.448476"
                                 y3="2.911179"
                                 z3="1.055381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.17551"
                                 y3="3.990636"
                                 z3="0.433023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.212896"
                                 y3="2.797598"
                                 z3="1.702798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.790051"
                                 y3="-1.836181"
                                 z3="0.966234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.362453"
                                 y3="-2.507182"
                                 z3="-1.26915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.06217"
                                 y3="-0.588712"
                                 z3="-0.104312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.168792"
                                 y3="0.342287"
                                 z3="-1.340947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.913651"
                                 y3="-1.419896"
                                 z3="-1.190524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.482135"
                                 y3="-1.868366"
                                 z3="0.492064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.44775"
                                 y3="-1.76659"
                                 z3="2.058992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.947002"
                                 y3="-0.128052"
                                 z3="1.284015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H22O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,11,10,14,7,8,9,12,4,5,6,3,1,2/CRV:2.3,5.3,9.3,13.1/rA:37OOO1CCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s8;s7;s3s9;s10;s12;s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s2;s13;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9591328 0.2971008 0.2696852</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= 9045 NPrTT= 44932 LenC2= 8333 LenP2D= 27126.</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= 194 RedAO= T EigKep= 1.89D-03 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37.</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">-694.814271473174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.950857764166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136586290992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.079485971268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128628207101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.382267218885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.697218752382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-694.874557221921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.492290003036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.189911364364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315354142442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.201289486531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011378122167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.203958181561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002668695030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204417037239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458855678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204420320404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003283164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551109532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130789128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551326770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551519639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551625050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551688938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551690998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551691046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551691097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-695.204551691107</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">-695.204551691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.916555836968e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.758983597121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.303540887321e+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=182739598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134188 IEndB=      134188 NGot=   402653184 MDV=   223620927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620927 LenY=   223582850</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=  18915 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652616 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=182616168.</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= 18915 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.54D+02 5.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 5.17D+01 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 6.07D-02 2.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 1.69D-05 3.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.14D-09 2.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 7.15D-14 2.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.97D-15 1.00D-09 XBig12= 9.77D-17 1.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 498 with 114 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 139.70 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">162.107 0.963 133.299 13.151 -4.960 123.700</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">226.501 9.653 235.508 27.579 -21.129 219.136</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">PT2222.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T08:06:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.79315 -18.75868 -18.72361 -9.99473 -9.97741 -9.93467 -9.92058 -9.91902 -9.91667 -9.90832 -9.89839 -9.88532 -9.88365 -9.88038 -9.87627 -0.95686 -0.95125 -0.89578 -0.75014 -0.72039 -0.70442 -0.69276 -0.65235 -0.62415 -0.58750 -0.56162 -0.55622 -0.52018 -0.50461 -0.47888 -0.46574 -0.44359 -0.43795 -0.41924 -0.41184 -0.39895 -0.38756 -0.38571 -0.37113 -0.37079 -0.36104 -0.35407 -0.34530 -0.33817 -0.33351 -0.32952 -0.32032 -0.31619 -0.30722 -0.30036 -0.29064 -0.28632 -0.27586 -0.27247 -0.25882 -0.25209 -0.23281 -0.20623 -0.19353</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.10612 0.00115 0.01437 0.06752 0.07807 0.08901 0.09437 0.09644 0.10342 0.10636 0.11525 0.12171 0.12732 0.13181 0.14114 0.14659 0.14817 0.15178 0.16049 0.16764 0.17205 0.17689 0.17955 0.18638 0.18808 0.19351 0.19618 0.20456 0.20681 0.21452 0.21980 0.22947 0.23362 0.24171 0.24425 0.26081 0.26616 0.27328 0.28016 0.28393 0.29264 0.30101 0.30529 0.31454 0.32033 0.33125 0.33522 0.34699 0.35249 0.36061 0.37252 0.37892 0.40128 0.40515 0.40981 0.41786 0.43373 0.44568 0.44747 0.46050 0.47076 0.48768 0.49805 0.50872 0.51949 0.52899 0.53162 0.53821 0.56280 0.58663 0.59106 0.62454 0.68314 0.68800 0.70199 0.72186 0.73613 0.76141 0.78493 0.79499 0.82380 0.83722 0.85954 0.88032 0.89595 0.90566 0.92215 0.95088 0.96051 0.97351 0.98252 0.98653 1.01432 1.04795 1.05706 1.06781 1.08114 1.09096 1.09306 1.10297 1.11795 1.13747 1.14403 1.15108 1.17346 1.17824 1.18375 1.21191 1.22830 1.23434 1.25452 1.29449 1.32989 1.35780 1.39456 1.41950 1.48849 1.69160 1.71215 1.75850 22.36937 22.46369 22.52922 22.55194 22.58369 22.61049 22.64587 22.64794 22.67757 22.68288 22.68527 22.70086 41.48159 41.54586 41.57258</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.455913 -0.508416 -0.223738 -0.073463 -0.120323 -0.113322 -0.436909 -0.408179 -0.556478 -0.354760 -0.709863 0.162812 -0.703924 -0.147645 -0.520592 0.246795 0.219658 0.239742 0.243219 0.195710 0.197635 0.193386 0.217080 0.249357 0.234311 0.187475 0.213682 0.219326 0.224676 0.358553 0.355823 0.218783 0.204113 0.207451 0.269501 0.224936 0.249503</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.097359 -0.152593 -0.223738 0.173331 0.099335 0.126420 0.002019 -0.017159 -0.090040 0.067026 -0.052180 0.162812 -0.073576 0.121856 -0.046153</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">-4.11426658e-02 -7.11539855e-01 -1.23217319e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62107294e+02 9.62742984e-01 1.33299451e+02 1.31511323e+01 -4.95951576e+00 1.23699748e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-16.0562 -5.9216 -0.0009 -0.0008 -0.0005 11.4135 32.3889 35.8764 42.2065</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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