<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070796</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.4019"
                        y3="0.7048"
                        z3="-0.3543"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.1424"
                        y3="-0.5857"
                        z3="0.4615"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.3991"
                        y3="-0.3330"
                        z3="-0.3090"/>
                  <atom elementType="C" id="a4" x3="1.7249" y3="1.0247" z3="0.3284"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4545"
                        y3="-1.3811"
                        z3="0.0686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1364"
                        y3="1.4885"
                        z3="-0.0239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.8648"
                        y3="-0.9131"
                        z3="-0.2831"/>
                  <atom elementType="C" id="a8" x3="4.1817" y3="0.4405" z3="0.3449"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0038"
                        y3="-0.8004"
                        z3="0.1009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0594"
                        y3="0.2115"
                        z3="-0.3071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4554"
                        y3="-0.2694"
                        z3="0.0627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7060"
                        y3="0.4126"
                        z3="-0.0895"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4180"
                        y3="-0.2127"
                        z3="-1.4012"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6227"
                        y3="0.9644"
                        z3="1.4192"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.0413"
                        y3="1.8047"
                        z3="-0.0199"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2475"
                        y3="-2.3246"
                        z3="-0.4503"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4032"
                        y3="-1.5922"
                        z3="1.1444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.1943"
                        y3="1.6987"
                        z3="-1.0991"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3570"
                        y3="2.4272"
                        z3="0.4969"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.5949"
                        y3="-1.6567"
                        z3="0.0563"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9643"
                        y3="-0.8422"
                        z3="-1.3733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2106"
                        y3="-1.7665"
                        z3="-0.3729"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0380"
                        y3="-0.9624"
                        z3="1.1855"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1722"
                        y3="0.7763"
                        z3="0.0178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2237"
                        y3="0.3356"
                        z3="1.4359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9139"
                        y3="1.1772"
                        z3="0.1874"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.0131"
                        y3="0.4074"
                        z3="-1.3854"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6691"
                        y3="-1.2213"
                        z3="-0.4376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5296"
                        y3="-0.4104"
                        z3="1.1477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3313"
                        y3="1.2397"
                        z3="-0.4593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/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-8105.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=000070796.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070796</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 12 12 4 5 9 13 6 14 15 7 16 17 8 18 19 8 20 21 24 25 10 22 23 11 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4209 1.3624 1.2209 1.5349 1.5346 1.5275 1.099 1.5269 1.0972 1.0941 1.527 1.0965 1.0975 1.5254 1.0971 1.0959 1.5255 1.096 1.097 1.0958 1.0968 1.5234 1.0972 1.0974 1.5221 1.0947 1.0969 1.0964 1.0966 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 4 5 5 9 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 24 3 3 3 10 10 22 9 9 9 11 11 26 1 1 1 10 10 28 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">12 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 24 25 24 25 25 10 22 23 22 23 23 11 26 27 26 27 27 10 28 29 28 29 29 2 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.6926 110.8538 110.6784 108.1945 110.683 107.9074 108.4148 111.6595 110.1491 111.4572 109.4001 106.7131 107.3053 111.6657 109.9627 109.902 109.2132 109.1406 106.8306 111.6527 109.4572 109.6697 109.4151 109.6107 106.9179 111.6542 109.6326 109.4187 109.6433 109.4465 106.9285 111.5757 109.6752 109.416 109.6819 109.4254 106.9539 111.2464 109.3929 110.1919 109.4415 109.643 106.8197 111.4171 111.8533 110.6365 106.9104 109.5094 106.3143 108.8462 109.3612 109.4787 110.0112 110.0629 109.0658 127.2444 108.4983 124.2573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">12 12 12 11 11 30 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 28 29 2 30 1 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 22 23 10 22 23 10 22 23 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">179.9996 59.7874 -59.6545 -0.0029 -179.9962 -179.9923 54.6163 -67.147 173.8623 177.8299 56.0667 -62.9241 -63.5192 174.7176 55.7268 -54.6124 -176.014 66.6556 -177.8235 60.775 -56.5554 63.6973 -57.7042 -175.0346 58.4573 179.4857 -63.3647 -178.2303 -57.2019 59.9477 -60.0599 60.9685 178.1181 -54.7904 66.5123 -176.485 67.4042 -171.2932 -54.2905 -176.8093 -55.5067 61.496 54.784 176.4953 -66.533 176.6188 -61.6699 55.3018 -66.9247 54.7866 171.7583 54.4716 176.2089 -66.7656 -66.8554 54.8819 171.9074 176.2003 -62.0624 54.9631 -54.4652 -176.1986 66.7666 -176.1703 62.0963 -54.9385 66.8356 -54.8978 -171.9326 178.3169 -62.0825 56.2406 57.3169 176.9175 -64.7594 -59.5426 60.058 178.3811 -179.3518 -59.5422 60.6637 58.1576 177.9672 -61.8269 -56.6266 63.183 -176.6111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5886 NPrTT= 29226 LenC2= 5360 LenP2D= 18142.</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= 156 RedAO= T EigKep= 1.46D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 10 out of a maximum of 180</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="84">0.00126 0.00356 0.00459 0.00490 0.00550 0.00587 0.00652 0.01889 0.01952 0.02187 0.03559 0.03580 0.03616 0.03702 0.03752 0.03935 0.04241 0.04702 0.04827 0.04854 0.04902 0.04942 0.05012 0.05175 0.05381 0.05530 0.05674 0.06051 0.06575 0.08074 0.08106 0.08164 0.08236 0.08255 0.08328 0.08433 0.08579 0.08923 0.10846 0.11935 0.12069 0.12176 0.12431 0.13571 0.14360 0.16065 0.16389 0.18109 0.20387 0.21110 0.21734 0.22392 0.23835 0.24203 0.27782 0.28327 0.28388 0.28960 0.29520 0.29952 0.30171 0.30836 0.31858 0.33445 0.33771 0.33852 0.33935 0.33976 0.33989 0.34013 0.34023 0.34039 0.34052 0.34068 0.34082 0.34137 0.34156 0.34246 0.34328 0.34496 0.35781 0.38876 0.52308 0.95478</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.31148768D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00076763 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.83656 2.61570 2.35789 2.93325 2.93239 2.92916 2.10449 2.92497 2.10043 2.09241 2.92307 2.09502 2.09977 2.92307 2.09768 2.09296 2.92366 2.09287 2.09765 2.09276 2.09766 2.92509 2.09882 2.09872 2.88630 2.08912 2.09268 2.08963 2.08972 2.09143 2.02919 1.91932 1.96675 1.88047 1.93212 1.87918 1.88282 1.95617 1.89526 1.92784 1.90712 1.91112 1.86387 1.95961 1.91485 1.89916 1.92039 1.90499 1.86212 1.94730 1.90413 1.91859 1.90429 1.92463 1.86279 1.94216 1.92099 1.90622 1.92496 1.90414 1.86354 1.93648 1.92465 1.90542 1.92557 1.90556 1.86456 1.99035 1.89295 1.90237 1.90292 1.91408 1.85635 1.94417 1.92990 1.91515 1.90082 1.90427 1.86776 1.86912 1.88899 1.88774 1.96334 1.96309 1.88886 2.19524 1.89341 2.19453 3.10433 0.98357 -1.05910 0.00119 -3.13970 -3.14077 0.95237 -1.15614 3.08861 3.11704 1.00852 -1.02991 -1.09116 3.08351 1.04507 -0.95754 -3.09875 1.15314 3.14100 0.99980 -1.03149 1.08679 -1.05441 -3.08570 1.11865 -3.04073 -1.02656 -3.00695 -0.88314 1.13103 -0.95497 1.16884 -3.10018 -0.96712 1.13817 -3.10794 1.13452 -3.04337 -1.00630 -3.11283 -1.00754 1.02953 0.97240 3.11181 -1.13081 3.11048 -1.03330 1.00726 -1.13493 1.00448 3.04505 0.95844 3.09729 -1.14245 -1.14676 0.99209 3.03554 3.09580 -1.04853 0.99492 -0.95871 -3.09703 1.14209 -3.09583 1.04904 -0.99503 1.14572 -0.99259 -3.03666 3.02523 -1.14170 0.91462 0.90694 3.02319 -1.20367 -1.11914 0.99711 3.05344 3.13109 -1.07886 1.05952 0.99796 3.07120 -1.07361 -1.03514 1.03810 -3.10671</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00000 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">0.00001 0.00018 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00008 0.00000 -0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00009 -0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00005 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00006 -0.00002 -0.00003 -0.00003 0.00010 -0.00001 -0.00001 -0.00002 0.00003 0.00008 -0.00010 0.00004 -0.00004 -0.00009 0.00008 0.00001 0.00006 -0.00006 -0.00001 -0.00008 0.00006 -0.00002 0.00008 -0.00006 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00002 -0.00009 0.00001 0.00009 -0.00002 -0.00001 0.00009 0.00006 -0.00009 -0.00001 0.00003 -0.00009 -0.00006 0.00001 0.00005 -0.00180 -0.00187 -0.00176 0.00015 0.00015 0.00000 -0.00004 -0.00005 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00009 -0.00005 -0.00014 -0.00009 -0.00006 -0.00015 -0.00010 -0.00010 -0.00019 -0.00014 -0.00015 -0.00010 -0.00014 -0.00018 -0.00013 -0.00017 -0.00019 -0.00014 -0.00018 -0.00005 -0.00017 -0.00015 -0.00004 -0.00016 -0.00014 -0.00009 -0.00021 -0.00019 0.00020 0.00027 0.00031 0.00021 0.00028 0.00033 0.00025 0.00032 0.00037 0.00017 0.00025 0.00031 0.00021 0.00030 0.00035 0.00029 0.00038 0.00043 -0.00023 -0.00031 -0.00035 -0.00032 -0.00040 -0.00044 -0.00031 -0.00039 -0.00043 0.00035 0.00042 0.00036 0.00029 0.00036 0.00030 0.00036 0.00043 0.00037 0.00035 0.00048 0.00038 0.00038 0.00052 0.00042 0.00036 0.00049 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">-0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00005 -0.00007 0.00002 -0.00040 -0.00038 -0.00044 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00005 0.00005 0.00006 0.00030 0.00025 0.00027 0.00031 0.00027 0.00029 0.00028 0.00023 0.00026 -0.00002 0.00003 0.00004 -0.00003 0.00003 0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00005 -0.00005 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00003 0.00001 0.00006 0.00005 0.00030 0.00031 0.00033 0.00033 0.00034 0.00036 0.00032 0.00033 0.00035 0.00025 0.00024 0.00027 0.00022 0.00021 0.00025 0.00022 0.00021 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">0.00000 0.00019 -0.00005 0.00000 0.00006 -0.00004 -0.00002 -0.00008 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00008 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00009 -0.00004 0.00005 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00006 -0.00001 -0.00003 -0.00004 0.00009 0.00000 -0.00001 -0.00003 0.00004 0.00007 -0.00006 0.00001 -0.00003 -0.00007 0.00008 0.00002 0.00002 -0.00004 -0.00001 -0.00010 0.00004 0.00001 0.00007 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00006 0.00000 0.00009 -0.00004 0.00000 0.00005 0.00008 -0.00008 -0.00001 0.00002 -0.00005 -0.00001 -0.00006 0.00007 -0.00220 -0.00226 -0.00220 0.00015 0.00015 0.00001 -0.00006 -0.00008 -0.00002 -0.00006 -0.00008 -0.00001 0.00002 0.00000 0.00007 0.00001 -0.00008 -0.00003 -0.00003 -0.00012 -0.00007 -0.00005 -0.00014 -0.00008 0.00015 0.00015 0.00013 0.00014 0.00014 0.00012 0.00009 0.00009 0.00007 -0.00007 -0.00014 -0.00011 -0.00006 -0.00013 -0.00011 -0.00012 -0.00019 -0.00016 0.00017 0.00021 0.00026 0.00020 0.00024 0.00028 0.00024 0.00028 0.00032 0.00021 0.00025 0.00031 0.00021 0.00025 0.00031 0.00028 0.00032 0.00038 -0.00026 -0.00028 -0.00033 -0.00033 -0.00036 -0.00040 -0.00030 -0.00033 -0.00038 0.00065 0.00073 0.00070 0.00062 0.00071 0.00067 0.00068 0.00076 0.00072 0.00060 0.00072 0.00066 0.00061 0.00073 0.00067 0.00058 0.00070 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.83656 2.61589 2.35784 2.93325 2.93245 2.92911 2.10447 2.92489 2.10043 2.09240 2.92302 2.09500 2.09976 2.92307 2.09769 2.09293 2.92367 2.09285 2.09765 2.09273 2.09766 2.92509 2.09881 2.09872 2.88622 2.08910 2.09267 2.08963 2.08971 2.09140 2.02909 1.91929 1.96681 1.88047 1.93212 1.87912 1.88286 1.95619 1.89525 1.92787 1.90713 1.91113 1.86381 1.95959 1.91483 1.89911 1.92048 1.90499 1.86211 1.94727 1.90418 1.91865 1.90423 1.92464 1.86276 1.94209 1.92107 1.90624 1.92499 1.90410 1.86352 1.93639 1.92468 1.90543 1.92564 1.90553 1.86459 1.99038 1.89297 1.90238 1.90289 1.91408 1.85632 1.94419 1.92983 1.91515 1.90091 1.90423 1.86777 1.86917 1.88907 1.88766 1.96332 1.96310 1.88881 2.19523 1.89335 2.19460 3.10213 0.98131 -1.06130 0.00133 -3.13955 -3.14077 0.95231 -1.15623 3.08858 3.11698 1.00844 -1.02993 -1.09113 3.08351 1.04514 -0.95754 -3.09883 1.15311 3.14097 0.99967 -1.03156 1.08675 -1.05455 -3.08579 1.11880 -3.04058 -1.02643 -3.00681 -0.88300 1.13115 -0.95488 1.16893 -3.10010 -0.96719 1.13803 -3.10806 1.13446 -3.04350 -1.00641 -3.11295 -1.00773 1.02937 0.97257 3.11202 -1.13056 3.11067 -1.03307 1.00754 -1.13469 1.00476 3.04537 0.95864 3.09754 -1.14214 -1.14655 0.99235 3.03585 3.09608 -1.04821 0.99530 -0.95897 -3.09731 1.14176 -3.09616 1.04868 -0.99543 1.14542 -0.99292 -3.03704 3.02588 -1.14097 0.91532 0.90756 3.02390 -1.20300 -1.11846 0.99787 3.05416 3.13169 -1.07813 1.06018 0.99857 3.07193 -1.07294 -1.03456 1.03880 -3.10607</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">0.000060 0.000007 0.004324 0.000768</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">-2.645099e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">11 12 12 4 5 9 13 6 14 15 7 16 17 8 18 19 8 20 21 24 25 10 22 23 11 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.501 1.3842 1.2477 1.5522 1.5518 1.55 1.1136 1.5478 1.1115 1.1073 1.5468 1.1086 1.1111 1.5468 1.11 1.1075 1.5471 1.1075 1.11 1.1074 1.11 1.5479 1.1106 1.1106 1.5274 1.1055 1.1074 1.1058 1.1058 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 4 4 4 5 5 9 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 24 3 3 3 10 10 22 9 9 9 11 11 26 1 1 1 10 10 28 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">12 5 9 13 9 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 24 25 24 25 25 10 22 23 22 23 23 11 26 27 26 27 27 10 28 29 28 29 29 2 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.2638 109.9692 112.6866 107.7429 110.7026 107.6689 107.8775 112.0801 108.5902 110.4572 109.2697 109.4994 106.7916 112.2772 109.7131 108.8137 110.0304 109.1479 106.6914 111.5722 109.0988 109.927 109.1077 110.2732 106.7303 111.2776 110.0645 109.2182 110.2921 109.0992 106.7729 110.9523 110.2743 109.1727 110.3273 109.1807 106.8314 114.0387 108.4578 108.9978 109.0291 109.6688 106.3611 111.3927 110.575 109.7298 108.9089 109.1068 107.015 107.0929 108.2312 108.1597 112.4911 112.4765 108.2236 125.7781 108.4846 125.7373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">12 12 12 11 11 30 5 5 5 9 9 9 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 9 9 9 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">10 28 29 2 30 1 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 10 22 23 10 22 23 10 22 23 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">177.8648 56.3542 -60.682 0.068 -179.8917 -179.953 54.5669 -66.2422 176.964 178.5931 57.784 -59.0098 -62.5188 176.6721 59.8783 -54.8632 -177.5453 66.0703 179.9662 57.2842 -59.1003 62.2687 -60.4134 -176.7978 64.0939 -174.2209 -58.8175 -172.2856 -50.6004 64.803 -54.7157 66.9695 -177.6271 -55.4118 65.2123 -178.072 65.0035 -174.3725 -57.6567 -178.352 -57.7279 58.9878 55.7145 178.2936 -64.7907 178.2171 -59.2038 57.7119 -65.0265 57.5526 174.4683 54.9144 177.4616 -65.4574 -65.7045 56.8427 173.9237 177.3762 -60.0766 57.0045 -54.9303 -177.4467 65.4368 -177.3781 60.1055 -57.011 65.645 -56.8714 -173.9879 173.3328 -65.4147 52.4041 51.9637 173.2161 -68.9651 -64.1221 57.1304 174.9491 179.3981 -61.8139 60.7062 57.1789 175.9669 -61.5131 -59.3092 59.4788</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.4019"
                                 y3="0.7048"
                                 z3="-0.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.1424"
                                 y3="-0.5857"
                                 z3="0.4615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.3991"
                                 y3="-0.3330"
                                 z3="-0.3090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.7249" y3="1.0247" z3="0.3284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4545"
                                 y3="-1.3811"
                                 z3="0.0686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.1364"
                                 y3="1.4885"
                                 z3="-0.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.8648"
                                 y3="-0.9131"
                                 z3="-0.2831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="4.1817" y3="0.4405" z3="0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0038"
                                 y3="-0.8004"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0594"
                                 y3="0.2115"
                                 z3="-0.3071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4554"
                                 y3="-0.2694"
                                 z3="0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7060"
                                 y3="0.4126"
                                 z3="-0.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.4180"
                                 y3="-0.2127"
                                 z3="-1.4012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6227"
                                 y3="0.9644"
                                 z3="1.4192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.0413"
                                 y3="1.8047"
                                 z3="-0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.2475"
                                 y3="-2.3246"
                                 z3="-0.4503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4032"
                                 y3="-1.5922"
                                 z3="1.1444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.1943"
                                 y3="1.6987"
                                 z3="-1.0991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.3570"
                                 y3="2.4272"
                                 z3="0.4969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.5949"
                                 y3="-1.6567"
                                 z3="0.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9643"
                                 y3="-0.8422"
                                 z3="-1.3733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2106"
                                 y3="-1.7665"
                                 z3="-0.3729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.0380"
                                 y3="-0.9624"
                                 z3="1.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1722"
                                 y3="0.7763"
                                 z3="0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.2237"
                                 y3="0.3356"
                                 z3="1.4359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9139"
                                 y3="1.1772"
                                 z3="0.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.0131"
                                 y3="0.4074"
                                 z3="-1.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6691"
                                 y3="-1.2213"
                                 z3="-0.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5296"
                                 y3="-0.4104"
                                 z3="1.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3313"
                                 y3="1.2397"
                                 z3="-0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.315224 0.000000 4.912095 6.591567 0.000000 5.181939 7.054850 1.534853 0.000000 6.231151 7.648524 1.534589 2.527387 0.000000 6.593384 8.548476 2.533250 1.526944 2.950957 0.000000 7.444971 9.043853 2.533153 2.950961 1.526978 2.522981 0.000000 7.620349 9.381126 2.961208 2.525357 2.525428 1.525441 1.525465 0.000000 3.751217 5.163284 1.527528 2.518915 2.518767 3.881729 3.881685 4.365114 0.000000 2.394343 4.230504 2.518076 2.969424 3.876212 4.394959 5.051044 5.286461 1.523417 0.000000 1.420851 2.734786 3.872903 4.384085 5.034186 5.862247 6.362300 6.680920 2.516165 1.522115 0.000000 1.362416 1.220921 6.154376 6.473468 7.383435 7.916129 8.674882 8.898353 4.867221 3.658618 2.356584 0.000000 5.016896 6.829907 1.098968 2.148689 2.144715 2.782793 2.779845 3.333703 2.145147 2.741261 4.141189 6.294039 0.000000 5.334726 7.006181 2.172537 1.097235 2.831498 2.156039 3.383762 2.824371 2.733728 3.277290 4.471382 6.529403 3.063025 0.000000 4.589513 6.647097 2.186632 1.094085 3.486300 2.118830 3.927832 3.443288 2.806696 2.652114 4.066402 5.913903 2.473822 1.764976 0.000000 6.411100 7.646292 2.169382 3.478117 1.096494 3.938489 2.153125 3.466879 2.767887 4.169880 5.157934 7.481551 2.460163 3.834440 4.323341 0.000000 6.420397 7.643002 2.169372 2.823847 1.097516 3.375384 2.152953 2.816759 2.733671 4.165307 5.150327 7.488822 3.058385 2.687173 3.840481 1.761738 0.000000 6.712110 8.783765 2.823970 2.156657 3.375796 1.097083 2.817255 2.154800 4.226676 4.575259 6.094449 8.067719 2.626777 3.057934 2.410667 4.183816 4.060684 0.000000 7.026659 9.017684 3.478728 2.158506 3.937143 1.095926 3.467545 2.156435 4.670992 5.006030 6.422163 8.331533 3.785707 2.449126 2.452969 4.970692 4.181455 1.761931 0.000000 8.348298 9.804399 3.478328 3.937111 2.158105 3.467843 1.095983 2.156913 4.670486 5.966015 7.185497 9.529428 3.781816 4.190660 4.961368 2.492593 2.447789 3.815146 4.290077 0.000000 7.595556 9.293238 2.823521 3.375798 2.156150 2.817528 1.097025 2.155178 4.226177 5.242578 6.603237 8.854195 2.623107 4.067548 4.169137 2.448845 3.055871 2.669131 3.815159 1.762051 0.000000 4.036343 5.139374 2.156418 3.468253 2.728775 4.681798 4.164762 4.967734 1.097180 2.153433 2.733164 5.003740 2.474678 3.745721 3.800702 2.521849 3.027298 4.912059 5.574176 4.825878 4.391460 0.000000 4.057877 5.169234 2.166779 2.791237 2.763210 4.188839 4.170259 4.525550 1.097428 2.156190 2.754043 5.030554 3.061536 2.554427 3.205420 3.123290 2.521467 4.769551 4.846605 4.818808 4.751874 1.762095 0.000000 8.582468 10.413591 3.946344 3.470166 3.470281 2.157186 2.157292 1.095831 5.404188 6.265572 7.699077 9.885476 4.133485 3.820766 4.257154 4.288189 3.813972 2.451607 2.499992 2.500849 2.452290 5.965988 5.615406 0.000000 7.841613 9.461611 3.386749 2.818762 2.818978 2.154627 2.154767 1.096836 4.569494 5.564584 6.845588 9.059377 4.027620 2.675980 3.795429 3.813106 2.667509 3.056784 2.451057 2.451600 3.057140 5.230067 4.462016 1.762066 0.000000 2.589738 4.589462 2.806615 2.646961 4.231445 4.067737 5.237051 5.150988 2.181870 1.094658 2.117646 3.878313 3.145350 2.827889 2.063864 4.760642 4.425899 4.336398 4.460816 6.196374 5.505506 3.077976 2.518192 6.101647 5.353688 0.000000 2.618774 4.631242 2.743271 3.288588 4.163784 4.498979 5.172301 5.475489 2.168399 1.096928 2.152970 3.913680 2.508988 3.888891 2.835066 4.355427 4.697807 4.410401 5.169180 6.147249 5.131877 2.528834 3.071921 6.353188 5.948862 1.753891 0.000000 2.062473 2.707320 4.166037 4.993847 5.151024 6.420124 6.542989 7.092767 2.758901 2.158953 1.096395 2.634343 4.318586 5.161835 4.806060 5.038888 5.326210 6.583574 7.106245 7.293779 6.709787 2.519058 3.102285 8.104553 7.310584 3.037129 2.508650 0.000000 2.064118 2.707088 4.190781 4.564158 5.191143 6.089501 6.571777 6.812493 2.768755 2.159790 1.096637 2.635282 4.703140 4.382395 4.361340 5.388734 5.072394 6.500726 6.567159 7.314569 6.979443 3.086907 2.552294 7.874176 6.800488 2.460312 3.063522 1.786112 0.000000 2.004926 2.053203 6.913339 7.103285 8.232008 8.482536 9.446367 9.580325 5.739262 4.396532 3.289478 1.100839 6.967761 7.208514 6.412669 8.375113 8.391305 8.561885 8.821056 10.352991 9.569633 5.938541 5.964364 10.524537 9.783006 4.464924 4.494133 3.625507 3.626955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1113530 0.2823815 0.2665079</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.89215 -9.88964 -9.88104 -9.88048 -9.88035 -9.88023 -9.87944 -1.03612 -0.95810 -0.76444 -0.73053 -0.68658 -0.66986 -0.63118 -0.56865 -0.54547 -0.52614 -0.51743 -0.49308 -0.47416 -0.45466 -0.42716 -0.41085 -0.40541 -0.39072 -0.38545 -0.37994 -0.36473 -0.35464 -0.34159 -0.32732 -0.31798 -0.30848 -0.30203 -0.29541 -0.29238 -0.28474 -0.26941 -0.26457 -0.25206 -0.24991 -0.23619</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.04907 0.07551 0.07850 0.09351 0.10103 0.10767 0.10825 0.11614 0.11975 0.13164 0.13902 0.14516 0.15639 0.16615 0.17240 0.17783 0.19176 0.19395 0.20038 0.20202 0.20445 0.20828 0.21209 0.21692 0.22016 0.22465 0.23850 0.24121 0.24709 0.25485 0.26161 0.26461 0.28125 0.29564 0.30149 0.31472 0.32308 0.33103 0.34206 0.34833 0.35441 0.37002 0.37667 0.37999 0.38806 0.40437 0.42954 0.44700 0.46736 0.48273 0.48942 0.50036 0.51874 0.52180 0.53405 0.54227 0.56518 0.58716 0.62170 0.62737 0.67661 0.70519 0.72342 0.77111 0.78442 0.82186 0.82535 0.85326 0.88172 0.89179 0.94526 0.95967 0.96877 0.97907 1.00838 1.02362 1.03416 1.04351 1.07631 1.09917 1.12265 1.13045 1.15233 1.15751 1.17392 1.19657 1.20488 1.20948 1.22025 1.26359 1.30523 1.34973 1.42434 1.44970 1.53885 1.57235 1.71386 22.38583 22.46358 22.52793 22.59255 22.61265 22.64632 22.68183 22.69379 22.70591 22.70987 41.46909 41.49848</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-18.81406 -18.76991 -10.02550 -9.94942 -9.89270 -9.89215 -9.88964 -9.88104 -9.88048 -9.88035 -9.88023 -9.87944 -1.03612 -0.95810 -0.76444 -0.73053 -0.68658 -0.66986 -0.63118 -0.56865 -0.54547 -0.52614 -0.51743 -0.49308 -0.47416 -0.45466 -0.42716 -0.41085 -0.40541 -0.39072 -0.38545 -0.37994 -0.36473 -0.35464 -0.34159 -0.32732 -0.31798 -0.30848 -0.30203 -0.29541 -0.29238 -0.28474 -0.26941 -0.26457 -0.25206 -0.24991 -0.23619 -0.04907 0.07551 0.07850 0.09351 0.10103 0.10767 0.10825 0.11614 0.11975 0.13164 0.13902 0.14516 0.15639 0.16615 0.17240 0.17783 0.19176 0.19395 0.20038 0.20202 0.20445 0.20828 0.21209 0.21692 0.22016 0.22465 0.23850 0.24121 0.24709 0.25485 0.26161 0.26461 0.28125 0.29564 0.30149 0.31472 0.32308 0.33103 0.34206 0.34833 0.35441 0.37002 0.37667 0.37999 0.38806 0.40437 0.42954 0.44700 0.46736 0.48273 0.48942 0.50036 0.51874 0.52180 0.53405 0.54227 0.56518 0.58716 0.62170 0.62737 0.67661 0.70519 0.72342 0.77111 0.78442 0.82186 0.82535 0.85326 0.88172 0.89179 0.94526 0.95967 0.96877 0.97907 1.00838 1.02362 1.03416 1.04351 1.07631 1.09917 1.12265 1.13045 1.15233 1.15751 1.17392 1.19657 1.20488 1.20948 1.22025 1.26359 1.30523 1.34973 1.42434 1.44970 1.53885 1.57235 1.71386 22.38583 22.46358 22.52793 22.59255 22.61265 22.64632 22.68183 22.69379 22.70591 22.70987 41.46909 41.49848</array>
                     <matrix cols="156"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13233 0.85933 0.95436 0.85243 1.01919 1.19720 1.23883 0.12631 0.37339 0.43276 1.13252 0.85920 0.97827 0.84486 1.27203 1.09744 1.01870 0.40895 0.26214 0.33819 1.17429 0.81411 0.72444 0.53491 0.86764 0.86698 0.90046 -0.01680 -0.02707 0.10549 1.17424 0.81420 0.72318 0.62241 0.88888 0.88959 0.90461 0.10933 0.13998 0.21143 1.17426 0.81418 0.72324 0.62164 0.87124 0.89410 0.91292 0.07241 0.17125 0.22187 1.17425 0.81421 0.72313 0.61428 0.86650 0.89841 0.91385 0.06414 0.15206 0.20526 1.17425 0.81422 0.72400 0.60854 0.88332 0.88666 0.90841 0.11575 0.10616 0.19418 1.17426 0.81426 0.72524 0.60090 0.90153 0.86912 0.90749 0.14741 0.06420 0.18753 1.17425 0.81416 0.72288 0.63991 0.87484 0.89213 0.91534 0.08137 0.15331 0.20708 1.17422 0.81417 0.72450 0.60776 0.85926 0.90800 0.92581 0.04149 0.15676 0.20097 1.17431 0.81416 0.74568 0.60753 0.82576 0.84483 0.95560 0.05288 0.10302 0.21217 1.17457 0.81413 0.81510 0.33354 0.83577 0.89506 0.76581 0.11957 0.11892 0.13910 0.52162 0.26656 0.51852 0.27933 0.52313 0.26008 0.52021 0.27624 0.51845 0.28025 0.51892 0.28405 0.52019 0.27791 0.52011 0.27807 0.51908 0.28196 0.51894 0.27542 0.51812 0.27360 0.52039 0.27601 0.51881 0.28682 0.51966 0.24557 0.51706 0.26371 0.51778 0.25244 0.51754 0.25135 0.51258 0.28245</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3399 0.7765 -0.6002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5374</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.2939 -75.3992 -73.3698</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1570 4.2860 1.5028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2729 3.6217 5.6512 -7.1570 4.2860 1.5028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.8351 0.4138 0.0781 -9.3684 48.2456 -28.4464 -9.4310 -0.1059 -1.1968 -5.8251</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5001.8377 -471.1706 -162.3833 -286.9970 159.5717 -4.0074 5.5247 -6.4519 -1.5259 -843.2239 -787.8449 -107.2743 17.6916 4.6542 -0.1165</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="-3.535816"
                                 y3="0.681003"
                                 z3="-0.387995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.278515"
                                 y3="-0.740364"
                                 z3="0.271529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.40616"
                                 y3="-0.258463"
                                 z3="-0.243247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.839657"
                                 y3="1.088764"
                                 z3="0.394255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.452159"
                                 y3="-1.358318"
                                 z3="0.079465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.269317"
                                 y3="1.500946"
                                 z3="-0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.881333"
                                 y3="-0.952894"
                                 z3="-0.351529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.299924"
                                 y3="0.392614"
                                 z3="0.28723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010675"
                                 y3="-0.702126"
                                 z3="0.202148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.141815"
                                 y3="0.252507"
                                 z3="-0.250797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.519162"
                                 y3="-0.321477"
                                 z3="0.075228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.863877"
                                 y3="0.327176"
                                 z3="-0.223748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.389847"
                                 y3="-0.121326"
                                 z3="-1.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.802261"
                                 y3="0.985663"
                                 z3="1.50033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.127183"
                                 y3="1.89197"
                                 z3="0.123591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.161435"
                                 y3="-2.307326"
                                 z3="-0.41444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.442575"
                                 y3="-1.551977"
                                 z3="1.173565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.278825"
                                 y3="1.702205"
                                 z3="-1.123909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.554869"
                                 y3="2.446506"
                                 z3="0.468729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.601054"
                                 y3="-1.74869"
                                 z3="-0.077179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.916166"
                                 y3="-0.856639"
                                 z3="-1.456827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.206667"
                                 y3="-1.715784"
                                 z3="-0.207275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.027005"
                                 y3="-0.802869"
                                 z3="1.308044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.305953"
                                 y3="0.69031"
                                 z3="-0.067324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.371083"
                                 y3="0.267314"
                                 z3="1.38787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.038788"
                                 y3="1.237567"
                                 z3="0.240334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.070308"
                                 y3="0.425533"
                                 z3="-1.342257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.713325"
                                 y3="-1.277209"
                                 z3="-0.445959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.663887"
                                 y3="-0.483265"
                                 z3="1.159545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.496357"
                                 y3="1.150749"
                                 z3="-0.606578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.343556 0.000000 5.032562 6.721763 0.000000 5.447375 7.350452 1.552208 0.000000 6.342965 7.757711 1.551753 2.542138 0.000000 6.863575 8.842014 2.571259 1.547828 2.975841 0.000000 7.595068 9.183473 2.573021 2.982114 1.546823 2.549079 0.000000 7.870065 9.645226 3.013167 2.559101 2.554049 1.546820 1.547134 0.000000 3.832484 5.268435 1.550044 2.582232 2.551704 3.958136 3.939184 4.448254 0.000000 2.435914 4.286130 2.598715 3.163003 3.952275 4.589599 5.166734 5.470066 1.547889 0.000000 1.501042 2.797861 3.938725 4.592370 5.078296 6.069537 6.445708 6.859651 2.540376 1.527363 0.000000 1.384167 1.247744 6.297358 6.774903 7.513802 8.219686 8.839322 9.178270 4.979400 3.722910 2.451087 0.000000 5.082133 6.890146 1.113649 2.168673 2.167295 2.809987 2.809370 3.377520 2.168566 2.784524 4.164955 6.369838 0.000000 5.670420 7.390975 2.178258 1.111499 2.816997 2.183283 3.392628 2.839302 2.796542 3.503077 4.734367 6.916896 3.083861 0.000000 4.844763 6.927051 2.199264 1.107257 3.510254 2.183103 3.988024 3.512995 2.833766 2.824244 4.265855 6.201776 2.507751 1.781161 0.000000 6.433466 7.634054 2.190339 3.505846 1.108638 3.984516 2.190089 3.514990 2.770363 4.182222 5.107971 7.505463 2.499207 3.826111 4.358124 0.000000 6.570071 7.815856 2.180525 2.818572 1.111148 3.384960 2.180559 2.831390 2.772063 4.258265 5.228701 7.672545 3.084607 2.637498 3.833207 1.780829 0.000000 6.929918 9.007855 2.850729 2.179985 3.390912 1.110047 2.830041 2.179216 4.284862 4.733498 6.256986 8.306901 2.635119 3.095206 2.494360 4.222350 4.070307 0.000000 7.357228 9.392748 3.527141 2.188827 3.980475 1.107544 3.512168 2.192378 4.764248 5.233564 6.686586 8.708983 3.818727 2.503976 2.514019 5.031955 4.209734 1.779517 0.000000 8.497569 9.937012 3.529264 3.987320 2.189675 3.512218 1.107501 2.192866 4.737232 6.084034 7.263446 9.691008 3.817842 4.218823 5.036120 2.525383 2.502417 3.840913 4.358004 0.000000 7.683670 9.356436 2.851442 3.394554 2.180640 2.829470 1.110028 2.179367 4.265695 5.316755 6.636795 8.944890 2.633392 4.075224 4.222677 2.504025 3.094177 2.657954 3.840452 1.779960 0.000000 4.106152 5.186939 2.174003 3.523461 2.698029 4.739245 4.161076 4.999925 1.110650 2.179579 2.715057 5.085623 2.528457 3.774855 3.860638 2.449642 2.991995 4.967044 5.650735 4.809594 4.392865 0.000000 4.170154 5.353189 2.181019 2.810287 2.822089 4.239084 4.248741 4.603646 1.110595 2.187831 2.821776 5.197954 3.086768 2.565548 3.161841 3.165377 2.584197 4.808150 4.908433 4.922637 4.816223 1.778169 0.000000 8.847587 10.686094 4.017400 3.519522 3.516043 2.192315 2.193270 1.107441 5.502547 6.465218 7.891544 10.177514 4.199469 3.849757 4.352305 4.358245 3.842732 2.499910 2.537296 2.538839 2.501055 6.016465 5.706283 0.000000 8.114425 9.766082 3.424580 2.840804 2.834937 2.180050 2.180429 1.110032 4.641719 5.751303 7.038834 9.374720 4.065148 2.669741 3.841978 3.841827 2.659866 3.092082 2.501980 2.502705 3.092333 5.237648 4.527123 1.780589 0.000000 2.634333 4.678511 2.906842 2.886395 4.353299 4.324751 5.418119 5.405367 2.195651 1.105517 2.156243 3.959229 3.204468 3.118110 2.265679 4.820417 4.557671 4.551794 4.755564 6.389552 5.640712 3.100817 2.515371 6.375726 5.614707 0.000000 2.656052 4.655387 2.794381 3.453005 4.196569 4.658846 5.234534 5.612103 2.186235 1.107400 2.160201 3.956249 2.520209 4.079914 3.021277 4.332842 4.751868 4.537898 5.362487 6.204193 5.149953 2.572800 3.101862 6.507861 6.089939 1.779041 0.000000 2.124723 2.717203 4.248422 5.199368 5.192771 6.609180 6.603303 7.246484 2.838147 2.201764 1.105784 2.692267 4.357328 5.412869 5.011745 4.982512 5.411253 6.726246 7.347991 7.338831 6.719292 2.555905 3.243122 8.265792 7.479125 3.098252 2.530254 0.000000 2.123832 2.773256 4.310875 4.831030 5.301530 6.368713 6.733780 7.072677 2.829142 2.201620 1.105831 2.722181 4.780486 4.713848 4.592075 5.393363 5.217116 6.730993 6.908959 7.477310 7.090974 3.070054 2.660328 8.148671 7.078580 2.539125 3.102325 1.791768 0.000000 2.027846 2.096387 7.054264 7.404229 8.363312 8.791443 9.614127 9.866144 5.846357 4.460433 3.390575 1.106735 7.041884 7.598431 6.704762 8.404581 8.573230 8.807699 9.206518 10.518780 9.661683 6.029700 6.115245 10.825558 10.105674 4.538140 4.545006 3.696762 3.716461 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0921011 0.2677678 0.2531385</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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5886 NPrTT= 29226 LenC2= 5316 LenP2D= 17955.</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= 156 RedAO= T EigKep= 1.67D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 151 153 153 153 153 MxSgAt= 30 MxSgA2= 30.</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">-541.258003019219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.369104430842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111101411623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.464094504053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094990073211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.733152960233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.730941543820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.509395525818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.776242565585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.582853432376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073457906557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588793975990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005940543614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.589012487388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218511398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.589036403832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023916444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588956813431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079590401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588956592271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588956957122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588957005922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588957019877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588957020613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588957020628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.588957020645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.588957021</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">5.396403630388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.680296649131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.900613476884e+02</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=77016739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93490 IEndB=       93490 NGot=   939524096 MDV=   864442226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442226 LenY=   864417449</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=  12246 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">9.20587268e-01 3.05503782e-01 -2.36130710e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010342943 0.025062655 -0.011653303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010021805 -0.034491007 0.018616092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000944443 -0.002096590 0.008494432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005635925 0.004607458 -0.005505681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001301583 0.000685096 -0.003009030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003072963 0.001882991 0.003154990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098147 -0.003780323 0.001003100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004981788 0.001595455 -0.001164316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825116 0.003064082 -0.004111334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012812347 0.002655310 0.001615895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028937746 -0.021136041 0.004664932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010398808 0.032935945 -0.015966345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116052 0.001320786 -0.008475725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001761371 -0.002069415 0.008061066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007699899 0.003228521 -0.001125673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003112697 -0.006939652 -0.002807360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001637838 -0.000793014 0.008084835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306375 0.001429788 -0.007894666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001593039 0.007390372 0.002386979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005606986 -0.005468602 0.000914501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830710 0.000603737 -0.008042547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753154 -0.007521478 -0.002895029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001280741 -0.001361559 0.007815196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007647856 0.002247721 -0.000860894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000287037 -0.000811815 0.008229454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003259114 0.005101836 0.003423100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000427005 -0.000036508 -0.007093819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002856931 -0.007691536 -0.000089713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452272 -0.003951936 0.006324226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763441 0.004337724 -0.002093361</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034491007</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008714857</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">-541.599376141864</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599434643180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058501316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599435087344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323364563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111722781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323091371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000273192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323499681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000408310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323514969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323537216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323537878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323537884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599323537898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.599323538</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.388091210159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.653194602333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.770842641045e+02</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=77016739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93490 IEndB=       93490 NGot=   939524096 MDV=   864442226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442226 LenY=   864417449</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.388091210159D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1304.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 01:56:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.186120 -0.212284 0.055545 -0.477841 -0.477099 -0.426104 -0.415481 -0.391920 -0.475266 -0.412941 -0.335956 -0.011571 0.211816 0.202149 0.216788 0.203552 0.201302 0.197026 0.201893 0.201812 0.198960 0.205641 0.208283 0.203604 0.194364 0.234770 0.219221 0.229772 0.231116 0.204971</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13245 0.85926 0.95873 0.87469 0.99952 1.18058 1.22748 0.15129 0.39415 0.44529 1.13257 0.85916 0.97954 0.85893 1.27664 1.07455 1.01548 0.42379 0.25917 0.35411 1.17435 0.81412 0.72318 0.55436 0.85518 0.85898 0.89274 -0.01039 -0.01634 0.11588 1.17430 0.81422 0.72215 0.63597 0.87747 0.88247 0.89510 0.11006 0.14438 0.19430 1.17431 0.81420 0.72200 0.63656 0.86257 0.88510 0.90483 0.07273 0.16770 0.20711 1.17430 0.81424 0.72239 0.62996 0.85548 0.88977 0.90675 0.06464 0.14985 0.19651 1.17430 0.81424 0.72260 0.62755 0.87259 0.88028 0.89919 0.11167 0.11333 0.18638 1.17431 0.81428 0.72374 0.62065 0.89266 0.85759 0.90080 0.14879 0.06658 0.18398 1.17431 0.81418 0.72112 0.65769 0.86058 0.88624 0.90632 0.07769 0.15036 0.19192 1.17426 0.81421 0.72403 0.61910 0.84948 0.90088 0.92246 0.04276 0.15664 0.19517 1.17445 0.81414 0.74770 0.63289 0.79549 0.83252 0.94448 0.05418 0.10997 0.20950 1.17466 0.81416 0.81775 0.34639 0.82383 0.88551 0.75059 0.11433 0.11227 0.15012 0.51528 0.29500 0.51257 0.30041 0.51710 0.27372 0.51519 0.28817 0.51277 0.29653 0.51333 0.29592 0.51500 0.28715 0.51505 0.28760 0.51351 0.29419 0.51322 0.29471 0.51277 0.28670 0.51529 0.28505 0.51330 0.29838 0.51355 0.25907 0.51195 0.27505 0.51230 0.25294 0.51273 0.25183 0.50756 0.28436</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.223441 -0.233940 0.037947 -0.450419 -0.447106 -0.403896 -0.402152 -0.383378 -0.440412 -0.399002 -0.315317 0.010393 0.189714 0.187015 0.209180 0.196633 0.190700 0.190745 0.197854 0.197357 0.192295 0.192067 0.200536 0.199654 0.188320 0.227378 0.212998 0.234761 0.235438 0.208077</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">9.89773605e-01 3.26805565e-01 -1.69797487e-01</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">2.5158 0.8307 -0.4316</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6843</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.9166 -76.0078 -73.3266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9719 3.6090 1.1032</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.4995 3.4092 6.0904 -7.9719 3.6090 1.1032</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.3438 1.9939 2.9119 -5.6668 56.5254 -24.2387 -11.0278 0.2368 -0.4370 -3.8977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5278.7190 -476.3727 -163.6078 -371.1179 122.7652 -33.3192 5.4589 -30.4438 -2.4533 -902.0483 -819.6524 -109.3905 8.8529 -2.6048 -8.2688</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">-541.5993235</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.062E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.736E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0626791,2.5346391,4.52804,-5.9268989,2.6832249,0.8202246</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9897736 0.3268056 -0.1697975</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="-3.53581647"
                        y3="0.6810034"
                        z3="-0.38799503">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000055664 0.000035258 -0.000002429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014119 0.000044704 0.000006187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027500 0.000003501 0.000001183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025556 0.000000914 -0.000020344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021176 -0.000009970 0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021381 -0.000002929 -0.000010841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014453 -0.000023089 0.000005989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015803 0.000002054 -0.000012142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013625 0.000002431 0.000001013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021726 -0.000006143 0.000003887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014173 0.000012213 0.000007259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000077738 -0.000044868 0.000029150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001410 -0.000013988 0.000005451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002986 0.000012302 -0.000012623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008244 -0.000001226 -0.000012147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008052 -0.000000411 0.000022363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002247 0.000009286 0.000007020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004407 -0.000015587 -0.000020695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007727 -0.000005718 -0.000035631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004564 -0.000000630 -0.000000807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004691 -0.000015931 0.000001920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003909 0.000006171 0.000018861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001955 0.000009151 0.000006953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006254 -0.000010427 -0.000011119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000046 0.000002524 -0.000013099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010132 -0.000002147 -0.000009548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007423 -0.000009708 0.000004577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000085 -0.000000542 0.000024793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001279 0.000019644 0.000008060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008191 0.000003160 0.000005793</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.27851512"
                        y3="-0.74036417"
                        z3="0.27152917"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.40616002"
                        y3="-0.25846324"
                        z3="-0.24324663"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83965656"
                        y3="1.0887644"
                        z3="0.39425538"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.45215899"
                        y3="-1.35831772"
                        z3="0.07946501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.26931689"
                        y3="1.50094636"
                        z3="-0.03230011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.8813326"
                        y3="-0.95289396"
                        z3="-0.35152947"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29992403"
                        y3="0.3926142"
                        z3="0.28723035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01067534"
                        y3="-0.70212633"
                        z3="0.20214826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1418145"
                        y3="0.25250694"
                        z3="-0.25079732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51916249"
                        y3="-0.3214769"
                        z3="0.07522849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.86387749"
                        y3="0.32717553"
                        z3="-0.22374774"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.38984686"
                        y3="-0.1213257"
                        z3="-1.34829962"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.80226132"
                        y3="0.98566339"
                        z3="1.50032987"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1271828"
                        y3="1.89197046"
                        z3="0.1235911"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.16143519"
                        y3="-2.30732574"
                        z3="-0.41444042"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4425747"
                        y3="-1.55197715"
                        z3="1.17356501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2788249"
                        y3="1.7022046"
                        z3="-1.12390855"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55486925"
                        y3="2.44650644"
                        z3="0.46872876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.60105409"
                        y3="-1.74869049"
                        z3="-0.0771792"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9161658"
                        y3="-0.85663941"
                        z3="-1.45682725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.20666732"
                        y3="-1.71578449"
                        z3="-0.20727535"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02700514"
                        y3="-0.80286936"
                        z3="1.30804435"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.30595284"
                        y3="0.69030978"
                        z3="-0.06732419"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.37108254"
                        y3="0.26731408"
                        z3="1.38786982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.03878825"
                        y3="1.23756691"
                        z3="0.24033413"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.07030783"
                        y3="0.42553297"
                        z3="-1.34225714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71332503"
                        y3="-1.27720881"
                        z3="-0.44595863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.66388716"
                        y3="-0.48326512"
                        z3="1.159545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.49635723"
                        y3="1.15074914"
                        z3="-0.60657806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070796</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18O2)]</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="-3.53582"
                        y3="0.6810"
                        z3="-0.3880"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.27852"
                        y3="-0.74036"
                        z3="0.27153"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.40616"
                        y3="-0.25846"
                        z3="-0.24325"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.83966"
                        y3="1.08876"
                        z3="0.39426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.45216"
                        y3="-1.35832"
                        z3="0.07947"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.26932"
                        y3="1.50095"
                        z3="-0.0323"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.88133"
                        y3="-0.95289"
                        z3="-0.35153"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29992"
                        y3="0.39261"
                        z3="0.28723"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01068"
                        y3="-0.70213"
                        z3="0.20215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.14182"
                        y3="0.25251"
                        z3="-0.2508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51916"
                        y3="-0.32148"
                        z3="0.07523"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.86388"
                        y3="0.32718"
                        z3="-0.22375"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.38985"
                        y3="-0.12133"
                        z3="-1.3483"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.80226"
                        y3="0.98566"
                        z3="1.50033"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.12718"
                        y3="1.89197"
                        z3="0.12359"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.16143"
                        y3="-2.30733"
                        z3="-0.41444"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.44258"
                        y3="-1.55198"
                        z3="1.17356"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.27883"
                        y3="1.70221"
                        z3="-1.12391"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.55487"
                        y3="2.44651"
                        z3="0.46873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.60105"
                        y3="-1.74869"
                        z3="-0.07718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.91617"
                        y3="-0.85664"
                        z3="-1.45683"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.20667"
                        y3="-1.71578"
                        z3="-0.20728"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02701"
                        y3="-0.80287"
                        z3="1.30804"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.30595"
                        y3="0.69031"
                        z3="-0.06732"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.37108"
                        y3="0.26731"
                        z3="1.38787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.03879"
                        y3="1.23757"
                        z3="0.24033"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.07031"
                        y3="0.42553"
                        z3="-1.34226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.71333"
                        y3="-1.27721"
                        z3="-0.44596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.66389"
                        y3="-0.48327"
                        z3="1.15955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.49636"
                        y3="1.15075"
                        z3="-0.60658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/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-27549.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=000070796-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070796</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000119 0.000029 0.019350 0.007358</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.011062e-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">695.7019309179</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-3.535816"
                                 y3="0.681003"
                                 z3="-0.387995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.278515"
                                 y3="-0.740364"
                                 z3="0.271529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.40616"
                                 y3="-0.258463"
                                 z3="-0.243247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.839657"
                                 y3="1.088764"
                                 z3="0.394255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.452159"
                                 y3="-1.358318"
                                 z3="0.079465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.269317"
                                 y3="1.500946"
                                 z3="-0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.881333"
                                 y3="-0.952894"
                                 z3="-0.351529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.299924"
                                 y3="0.392614"
                                 z3="0.28723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010675"
                                 y3="-0.702126"
                                 z3="0.202148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.141815"
                                 y3="0.252507"
                                 z3="-0.250797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.519162"
                                 y3="-0.321477"
                                 z3="0.075228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.863877"
                                 y3="0.327176"
                                 z3="-0.223748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.389847"
                                 y3="-0.121326"
                                 z3="-1.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.802261"
                                 y3="0.985663"
                                 z3="1.50033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.127183"
                                 y3="1.89197"
                                 z3="0.123591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.161435"
                                 y3="-2.307326"
                                 z3="-0.41444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.442575"
                                 y3="-1.551977"
                                 z3="1.173565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.278825"
                                 y3="1.702205"
                                 z3="-1.123909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.554869"
                                 y3="2.446506"
                                 z3="0.468729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.601054"
                                 y3="-1.74869"
                                 z3="-0.077179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.916166"
                                 y3="-0.856639"
                                 z3="-1.456827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.206667"
                                 y3="-1.715784"
                                 z3="-0.207275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.027005"
                                 y3="-0.802869"
                                 z3="1.308044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.305953"
                                 y3="0.69031"
                                 z3="-0.067324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.371083"
                                 y3="0.267314"
                                 z3="1.38787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.038788"
                                 y3="1.237567"
                                 z3="0.240334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.070308"
                                 y3="0.425533"
                                 z3="-1.342257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.713325"
                                 y3="-1.277209"
                                 z3="-0.445959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.663887"
                                 y3="-0.483265"
                                 z3="1.159545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.496357"
                                 y3="1.150749"
                                 z3="-0.606578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.343556 0.000000 5.032561 6.721763 0.000000 5.447375 7.350452 1.552208 0.000000 6.342964 7.757711 1.551753 2.542137 0.000000 6.863575 8.842014 2.571259 1.547828 2.975841 0.000000 7.595067 9.183474 2.573022 2.982114 1.546823 2.549079 0.000000 7.870065 9.645226 3.013167 2.559100 2.554049 1.546819 1.547134 0.000000 3.832484 5.268436 1.550044 2.582232 2.551703 3.958136 3.939184 4.448253 0.000000 2.435913 4.286129 2.598716 3.163004 3.952275 4.589600 5.166735 5.470066 1.547889 0.000000 1.501042 2.797862 3.938724 4.592370 5.078296 6.069537 6.445708 6.859650 2.540376 1.527362 0.000000 1.384166 1.247744 6.297358 6.774903 7.513801 8.219686 8.839322 9.178269 4.979400 3.722909 2.451087 0.000000 5.082133 6.890146 1.113649 2.168674 2.167295 2.809988 2.809370 3.377520 2.168566 2.784524 4.164954 6.369838 0.000000 5.670419 7.390975 2.178258 1.111499 2.816997 2.183283 3.392628 2.839303 2.796542 3.503077 4.734367 6.916896 3.083862 0.000000 4.844762 6.927051 2.199264 1.107257 3.510254 2.183103 3.988024 3.512995 2.833765 2.824245 4.265855 6.201776 2.507751 1.781161 0.000000 6.433466 7.634054 2.190339 3.505846 1.108638 3.984516 2.190090 3.514990 2.770363 4.182222 5.107970 7.505463 2.499208 3.826111 4.358124 0.000000 6.570071 7.815857 2.180525 2.818572 1.111148 3.384960 2.180559 2.831390 2.772063 4.258265 5.228700 7.672545 3.084607 2.637498 3.833207 1.780829 0.000000 6.929917 9.007855 2.850730 2.179985 3.390912 1.110048 2.830042 2.179217 4.284862 4.733498 6.256986 8.306900 2.635119 3.095207 2.494360 4.222351 4.070307 0.000000 7.357227 9.392747 3.527140 2.188827 3.980475 1.107544 3.512168 2.192378 4.764247 5.233564 6.686585 8.708982 3.818727 2.503976 2.514019 5.031954 4.209734 1.779517 0.000000 8.497568 9.937012 3.529264 3.987318 2.189675 3.512217 1.107501 2.192865 4.737232 6.084035 7.263446 9.691007 3.817841 4.218822 5.036119 2.525383 2.502416 3.840913 4.358003 0.000000 7.683670 9.356436 2.851442 3.394553 2.180640 2.829470 1.110028 2.179366 4.265695 5.316755 6.636794 8.944890 2.633392 4.075224 4.222677 2.504026 3.094176 2.657954 3.840452 1.779959 0.000000 4.106152 5.186939 2.174003 3.523460 2.698028 4.739244 4.161076 4.999924 1.110650 2.179579 2.715057 5.085623 2.528456 3.774854 3.860637 2.449642 2.991995 4.967044 5.650734 4.809593 4.392865 0.000000 4.170153 5.353189 2.181019 2.810287 2.822089 4.239083 4.248741 4.603646 1.110595 2.187831 2.821776 5.197953 3.086768 2.565548 3.161841 3.165377 2.584197 4.808150 4.908432 4.922637 4.816223 1.778169 0.000000 8.847587 10.686094 4.017400 3.519521 3.516044 2.192315 2.193270 1.107441 5.502547 6.465218 7.891543 10.177513 4.199469 3.849757 4.352304 4.358246 3.842732 2.499910 2.537296 2.538838 2.501055 6.016465 5.706283 0.000000 8.114425 9.766083 3.424581 2.840804 2.834938 2.180050 2.180429 1.110032 4.641719 5.751304 7.038834 9.374720 4.065149 2.669741 3.841978 3.841827 2.659866 3.092082 2.501980 2.502704 3.092333 5.237648 4.527123 1.780589 0.000000 2.634333 4.678511 2.906841 2.886396 4.353299 4.324750 5.418119 5.405367 2.195651 1.105517 2.156243 3.959228 3.204468 3.118109 2.265679 4.820417 4.557671 4.551794 4.755563 6.389551 5.640711 3.100816 2.515370 6.375726 5.614707 0.000000 2.656052 4.655387 2.794381 3.453005 4.196569 4.658846 5.234535 5.612103 2.186235 1.107401 2.160200 3.956249 2.520209 4.079914 3.021277 4.332843 4.751868 4.537899 5.362487 6.204193 5.149953 2.572800 3.101862 6.507862 6.089939 1.779041 0.000000 2.124722 2.717203 4.248422 5.199369 5.192771 6.609180 6.603303 7.246484 2.838147 2.201764 1.105784 2.692267 4.357328 5.412869 5.011745 4.982511 5.411253 6.726246 7.347990 7.338831 6.719292 2.555905 3.243122 8.265792 7.479125 3.098253 2.530254 0.000000 2.123831 2.773257 4.310875 4.831030 5.301530 6.368712 6.733781 7.072677 2.829142 2.201619 1.105832 2.722181 4.780486 4.713848 4.592075 5.393363 5.217116 6.730993 6.908959 7.477309 7.090974 3.070054 2.660328 8.148671 7.078581 2.539126 3.102325 1.791768 0.000000 2.027846 2.096386 7.054263 7.404229 8.363311 8.791443 9.614127 9.866143 5.846357 4.460432 3.390575 1.106735 7.041884 7.598430 6.704762 8.404581 8.573230 8.807699 9.206517 10.518779 9.661683 6.029699 6.115244 10.825558 10.105674 4.538140 4.545005 3.696762 3.716460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18O2</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="-3.550618"
                                 y3="0.74057"
                                 z3="-0.326136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.304381"
                                 y3="-0.66465"
                                 z3="0.338641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.379565"
                                 y3="-0.266622"
                                 z3="-0.251739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.838861"
                                 y3="1.067407"
                                 z3="0.39538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.414366"
                                 y3="-1.383964"
                                 z3="0.04604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.268762"
                                 y3="1.465168"
                                 z3="-0.04387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.843636"
                                 y3="-0.992903"
                                 z3="-0.397718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.28802"
                                 y3="0.339593"
                                 z3="0.25082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.037714"
                                 y3="-0.696244"
                                 z3="0.205843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.161167"
                                 y3="0.278506"
                                 z3="-0.222732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.542157"
                                 y3="-0.280601"
                                 z3="0.113571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.881287"
                                 y3="0.402748"
                                 z3="-0.149743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.351883"
                                 y3="-0.116839"
                                 z3="-1.354923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.813315"
                                 y3="0.952363"
                                 z3="1.500614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.134137"
                                 y3="1.883088"
                                 z3="0.142306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.104929"
                                 y3="-2.323366"
                                 z3="-0.454811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.415258"
                                 y3="-1.589789"
                                 z3="1.137958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.267926"
                                 y3="1.678566"
                                 z3="-1.133212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.573066"
                                 y3="2.401112"
                                 z3="0.464128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.55575"
                                 y3="-1.801314"
                                 z3="-0.140964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.866536"
                                 y3="-0.884679"
                                 z3="-1.50222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.252298"
                                 y3="-1.702507"
                                 z3="-0.212403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.042167"
                                 y3="-0.80921"
                                 z3="1.310669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.293671"
                                 y3="0.627753"
                                 z3="-0.112575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.370646"
                                 y3="0.20096"
                                 z3="1.349058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.038942"
                                 y3="1.256502"
                                 z3="0.278021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.100394"
                                 y3="0.462842"
                                 z3="-1.31299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.755466"
                                 y3="-1.227713"
                                 z3="-0.415803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.676069"
                                 y3="-0.452639"
                                 z3="1.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.507096"
                                 y3="1.238984"
                                 z3="-0.515711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h9-10H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,10,4,5,9,11,12,3,2,1/E:(2,3)(5,6)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s1s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0921020 0.2677678 0.2531385</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= 5886 NPrTT= 29226 LenC2= 5316 LenP2D= 17955.</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= 156 RedAO= T EigKep= 1.67D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 151 152 152 152 152 MxSgAt= 30 MxSgA2= 30.</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">-541.287999071890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.387778498368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099779426479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.447114815755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059336317386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.902872015145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.544242800609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.550921469287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.648049454142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.585457024116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034535554829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.598799984310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013342960194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599368723652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000568739342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599389895759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021172107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334218791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055676968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334068272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000150519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334307295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334340851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334350927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334351640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334351657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.599334351662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.599334352</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">5.388090794288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.653194626938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.770842822398e+02</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=77017003.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93754 IEndB=       93754 NGot=   939524096 MDV=   864441962</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441962 LenY=   864417185</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=  12246 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523636 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=76932013.</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= 12246 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.18D+02 4.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.50D+01 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.27D-01 6.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 5.00D-05 7.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.41D-09 5.26D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.00D-13 7.18D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 93 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 111.94 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">144.973 1.015 103.297 -1.021 -3.033 87.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">189.757 11.474 177.326 -5.606 -12.673 157.209</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">PT1163.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 02:01:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.81249 -18.76903 -10.02672 -9.95754 -9.90142 -9.89896 -9.89748 -9.88787 -9.88772 -9.88757 -9.88746 -9.88693 -1.01096 -0.93664 -0.75603 -0.72443 -0.67962 -0.66365 -0.62405 -0.56400 -0.54299 -0.52715 -0.51565 -0.49063 -0.46290 -0.44332 -0.42195 -0.40585 -0.39857 -0.38736 -0.38179 -0.37605 -0.36314 -0.35035 -0.33836 -0.32706 -0.31529 -0.30844 -0.30287 -0.29658 -0.29362 -0.28403 -0.26932 -0.26278 -0.25526 -0.25131 -0.23366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.05482 0.04717 0.07678 0.08752 0.09739 0.10195 0.10508 0.11250 0.11346 0.12439 0.13517 0.13768 0.14898 0.15791 0.16568 0.17062 0.18409 0.18665 0.19012 0.19247 0.19613 0.19839 0.20421 0.20584 0.21524 0.21968 0.22387 0.23769 0.24570 0.25028 0.25628 0.25781 0.27461 0.29056 0.29799 0.31156 0.32061 0.32830 0.33267 0.34251 0.34912 0.36293 0.37257 0.37677 0.37927 0.39368 0.41432 0.43131 0.45546 0.46815 0.47227 0.48042 0.49991 0.50458 0.51390 0.52898 0.54977 0.58218 0.61622 0.62383 0.67683 0.69317 0.72123 0.76596 0.77373 0.81472 0.81926 0.84223 0.87867 0.89173 0.93980 0.95393 0.96224 0.97245 0.99607 1.01122 1.01877 1.03881 1.06425 1.08469 1.10548 1.11302 1.13594 1.15139 1.15401 1.17409 1.17729 1.19656 1.20084 1.24019 1.27446 1.32993 1.41079 1.44098 1.52646 1.56890 1.68639 22.36739 22.45529 22.51855 22.58474 22.60705 22.63712 22.67192 22.67685 22.69004 22.69789 41.46339 41.48969</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.223439 -0.233940 0.037885 -0.450326 -0.447155 -0.403942 -0.402090 -0.383397 -0.440406 -0.399047 -0.315300 0.010388 0.189725 0.187008 0.209173 0.196641 0.190712 0.190755 0.197859 0.197352 0.192284 0.192068 0.200541 0.199653 0.188322 0.227392 0.213013 0.234760 0.235433 0.208077</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.223439 -0.233940 0.227610 -0.054145 -0.059802 -0.015328 -0.012454 0.004578 -0.047797 0.041357 0.154894 0.218465</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">9.92000004e-01 3.15378638e-01 -1.78136274e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44973484e+02 1.01514075e+00 1.03296856e+02 -1.02116242e+00 -3.03300718e+00 8.75591876e+01</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">-5.0162 -0.0008 -0.0007 -0.0005 10.3001 15.8775 28.8658 46.6622 62.8388</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">170.13068</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">583.66159 6739.94950 7129.46042</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00115 8.6E-4 0.00114 0.99999 0.00424 -8.7E-4 -0.00424 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.14840 0.01285 0.01215</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.09210 0.26777 0.25314</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">693773.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">35.71 66.29 89.75 114.45 158.33 201.68 251.87 317.73 356.85 424.60 455.91 482.27 572.57 626.38 645.83 659.10 786.23 1051.86 1072.95 1115.73 1128.29 1189.07 1208.95 1237.56 1276.56 1282.84 1315.71 1381.49 1382.65 1460.36 1498.02 1514.66 1519.48 1541.10 1572.90 1585.18 1590.13 1608.74 1653.48 1689.39 1712.65 1780.32 1804.11 1808.46 1817.82 1834.76 1848.31 1870.96 1891.81 1915.70 1920.41 1927.51 1928.22 1930.62 1946.98 1960.77 1972.35 2096.45 2102.21 2105.57 2108.19 2112.37 2115.05 2124.10 2137.24 2332.96 4216.74 4242.83 4245.88 4255.93 4264.18 4264.73 4266.31 4305.16 4318.11 4321.02 4338.02 4350.39 4353.17 4355.97 4366.37 4373.41 4386.76 4429.94</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.264244</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.277239</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.278184</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.223059</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-541.335090</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-541.322095</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-541.321151</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-541.376276</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">173.970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">48.260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">116.020</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.302</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.706</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">172.193</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">42.298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.012</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.205</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.979</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.902</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.802</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.380</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.952</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.745</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.326</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.235</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.475</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.970</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.841</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.363</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.799</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.147</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.552</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.879385e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.944179</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.620584</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.531822e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.725766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.881479</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.872226e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.940629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.283974</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.189576e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.277784</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.455131</scalar>
                     </list>
                  </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">2.5214 0.8016 -0.4528</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6842</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.1415 -75.8071 -73.4004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8196 3.7614 1.1260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6919 3.6426 6.0493 -7.8196 3.7614 1.1260</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.0644 0.4639 0.8044 -5.6763 55.4228 -25.7816 -8.9378 -0.1180 -1.0806 -4.2783</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5295.6682 -475.5538 -162.8494 -340.2741 155.3198 -3.6396 3.9427 -3.2544 -3.9213 -892.0299 -823.4417 -109.1802 10.9837 6.4431 1.1109</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="47">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-541.5993344</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.754E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.935E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2642445</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2772394</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.98977 0.3267824 -0.1697905</array>
                  <array dataType="xsd:double"
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