<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102936</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="3.5738" y3="1.2489" z3="0.0081"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6368"
                        y3="2.4358"
                        z3="0.4906"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.9775"
                        y3="-0.9664"
                        z3="-0.1221"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3526"
                        y3="-0.5511"
                        z3="-0.8209"/>
                  <atom elementType="C" id="a5" x3="1.4366" y3="0.1010" z3="0.0701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6932"
                        y3="0.2200"
                        z3="0.5810"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7314"
                        y3="-2.0624"
                        z3="0.9324"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9079"
                        y3="-1.5647"
                        z3="-1.2012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6185"
                        y3="0.5682"
                        z3="-0.7956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9408"
                        y3="-0.8727"
                        z3="1.1453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9754"
                        y3="1.4435"
                        z3="-0.2878"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7871"
                        y3="-1.4362"
                        z3="-1.3073"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1190"
                        y3="0.1413"
                        z3="-1.6404"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0327"
                        y3="0.9840"
                        z3="0.5791"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6432"
                        y3="-0.1302"
                        z3="1.0089"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1076"
                        y3="0.5488"
                        z3="1.4499"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4403"
                        y3="-1.6725"
                        z3="1.9079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0109"
                        y3="-2.8114"
                        z3="0.5901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6645"
                        y3="-2.6080"
                        z3="1.1279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8885"
                        y3="-1.8227"
                        z3="-0.7855"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.4771"
                        y3="-2.4784"
                        z3="-1.6269"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0706"
                        y3="-0.8659"
                        z3="-2.0283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2749"
                        y3="1.2599"
                        z3="-1.5718"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.1123"
                        y3="-0.2823"
                        z3="-1.2780"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0325"
                        y3="-1.8964"
                        z3="0.7718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3194"
                        y3="-0.8409"
                        z3="2.0404"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9371"
                        y3="-0.5869"
                        z3="1.5023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6164"
                        y3="1.2010"
                        z3="-1.1397"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0516"
                        y3="1.8896"
                        z3="-0.6648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2972"
                        y3="1.5242"
                        z3="-0.5805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.4736"
                        y3="2.0520"
                        z3="0.8040"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/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-28596.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=000102936.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102936</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 30 11 31 4 6 7 8 5 12 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4219 0.9724 1.4241 0.9725 1.5588 1.5537 1.5407 1.5453 1.5473 1.0994 1.098 1.5377 1.5357 1.0963 1.5269 1.0992 1.0982 1.0901 1.0942 1.0984 1.0959 1.0962 1.0949 1.095 1.0954 1.0936 1.0901 1.0962 1.0934 1.093</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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 11 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 11 11 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 5 5 23 5 5 5 25 25 26 2 2 2 6 6 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">30 31 6 7 8 7 8 8 5 12 13 12 13 13 9 10 14 10 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 6 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">107.0498 107.5048 113.1081 111.1029 107.6883 107.881 109.5294 107.3788 116.8665 108.7268 108.7267 108.4917 108.2444 105.1622 110.0184 111.467 110.4072 109.5392 107.4478 107.8528 116.0722 109.3291 109.9395 108.4852 107.9894 104.3736 113.6212 112.2104 109.8442 110.422 104.1953 105.9637 111.4077 110.9329 111.7065 107.6217 107.6879 107.2779 110.0973 108.0037 108.5266 110.4761 111.0087 108.6477 112.454 111.6687 111.1673 110.8273 106.2048 104.0671 109.4613 107.9476 107.2592 111.9608 111.5377 108.4998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">30 30 30 31 31 31 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 3 3 3 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 2 2 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">5 23 24 6 28 29 5 12 13 5 12 13 5 12 13 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 14 9 10 14 9 10 14 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 2 28 29 2 28 29 2 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-179.9369 -59.2339 58.379 -60.6467 61.4519 178.1886 57.8149 -179.013 -65.0258 -63.685 59.487 173.4742 178.9843 -57.8436 56.1436 54.1942 177.266 -68.7114 177.4916 -59.4366 54.586 -65.9288 57.1429 171.1656 85.5543 -40.5974 -158.1899 -38.9551 -165.1068 77.3008 -156.9266 76.9217 -40.6708 -176.543 63.582 -56.0574 -53.1618 -173.0369 67.3238 63.7345 -56.1406 -175.7799 -174.5952 63.6851 -56.1686 62.1119 -59.6078 -179.4615 -51.5058 -173.2255 66.9208 176.0382 56.8327 -63.7659 -61.1012 179.6933 59.0946 55.8052 -63.4003 176.001 38.5938 -86.7283 157.5302 -83.4033 151.2746 35.5332 159.9457 34.6236 -81.1179 179.6837 60.0222 -61.7774 56.1718 -63.4897 174.7106 -56.3949 -176.0563 62.144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 5425 LenP2D= 18604.</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= 150 RedAO= T EigKep= 2.19D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 12 out of a maximum of 174</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="87">0.00000 0.00190 0.00246 0.00269 0.00335 0.00379 0.00547 0.00676 0.01269 0.01442 0.03110 0.03363 0.03466 0.04315 0.04576 0.04679 0.04829 0.04884 0.05108 0.05207 0.05293 0.05331 0.05407 0.05498 0.05575 0.05638 0.05674 0.05708 0.05880 0.06301 0.08964 0.09520 0.11344 0.11860 0.12641 0.12835 0.13606 0.13910 0.14650 0.15029 0.15601 0.15909 0.15941 0.15982 0.15999 0.16000 0.16021 0.16030 0.16043 0.16820 0.17437 0.17732 0.20243 0.22118 0.22375 0.24014 0.26788 0.27482 0.28026 0.28213 0.28505 0.29086 0.29897 0.30936 0.33146 0.33604 0.33768 0.33867 0.33963 0.34078 0.34117 0.34161 0.34181 0.34236 0.34274 0.34299 0.34365 0.34373 0.34480 0.34591 0.34792 0.35321 0.41610 0.42524 0.52312 0.52876 0.88495</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40944484D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00207712 0.00000270 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000234 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">2.78406 1.86992 2.78838 1.87281 2.96471 2.95053 2.93811 2.94237 2.94072 2.10028 2.10104 2.91538 2.92359 2.09455 2.91092 2.10216 2.09313 2.08360 2.09050 2.09220 2.09151 2.09133 2.08909 2.10134 2.10451 2.09302 2.08451 2.08518 2.09764 2.08341 1.91101 1.89427 1.95430 1.95399 1.87151 1.88715 1.92546 1.86982 2.09316 1.87730 1.86656 1.89467 1.87226 1.84536 1.88390 2.00817 1.90923 1.91429 1.85183 1.89021 2.02816 1.88396 1.91326 1.89427 1.88104 1.85578 1.95864 1.93469 1.92504 1.88352 1.87837 1.88080 1.93473 1.92661 1.95755 1.88030 1.88608 1.87577 1.88149 1.92561 1.93232 1.91444 1.91576 1.89430 1.93620 1.95581 1.91010 1.88325 1.89305 1.88363 1.95093 1.92191 1.81190 1.93917 1.94389 1.89138 -3.13067 -1.04052 1.05681 -0.99464 1.16974 -3.09188 0.80332 2.97741 -1.33030 -1.31944 0.85466 2.83013 2.91770 -1.19139 0.78408 1.03527 -3.11643 -1.10206 -3.08719 -0.95571 1.05867 -1.04764 1.08384 3.09821 1.21562 -0.89178 -2.97342 -0.94529 -3.05269 1.14886 -3.02050 1.15529 -0.92635 -3.10667 1.09447 -0.99673 -0.97421 -3.05625 1.13574 1.07607 -1.00597 -3.09717 -2.90779 1.23160 -0.90023 1.20959 -0.93420 -3.06603 -0.77696 -2.92076 1.23060 3.04303 0.94582 -1.13403 -1.04000 -3.13721 1.06612 0.99797 -1.09924 3.10409 0.83574 -1.27042 2.92394 -1.29171 2.88531 0.79649 2.97779 0.87162 -1.21720 -3.06671 1.06182 -1.04862 1.09044 -1.06422 3.10853 -0.91255 -3.06721 1.10554</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">-0.00004 -0.00001 -0.00005 -0.00002 -0.00004 0.00004 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00007 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00010 0.00011 0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00003 0.00002 -0.00005 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00005 -0.00007 0.00000 0.00001 -0.00002 0.00004 -0.00010 0.00007 0.00015 0.00002 -0.00019 -0.00010 -0.00003 0.00019 0.00005 -0.00008 -0.00003 0.00022 0.00008 0.00000 -0.00008 -0.00017 -0.00008 -0.00011 0.00006 -0.00004 0.00006 0.00006 -0.00001 0.00025 -0.00003 -0.00008 -0.00013 0.00001 -0.00003 -0.00003 -0.00007 0.00012 -0.00004 0.00004 -0.00003 -0.00022 0.00003 -0.00004 0.00009 0.00006 0.00007 0.00004 0.00006 -0.00001 -0.00007 0.00004 -0.00006 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00002 -0.00056 -0.00057 -0.00048 -0.00081 -0.00072 -0.00076 -0.00174 -0.00177 -0.00173 -0.00190 -0.00193 -0.00188 -0.00165 -0.00168 -0.00164 0.00092 0.00097 0.00096 0.00092 0.00097 0.00096 0.00079 0.00084 0.00083 -0.00167 -0.00165 -0.00154 -0.00176 -0.00174 -0.00164 -0.00175 -0.00174 -0.00163 0.00018 0.00030 0.00030 0.00028 0.00040 0.00040 0.00036 0.00048 0.00048 -0.00230 -0.00242 -0.00237 -0.00222 -0.00235 -0.00230 -0.00218 -0.00230 -0.00226 -0.00063 -0.00059 -0.00077 -0.00043 -0.00039 -0.00057 -0.00066 -0.00062 -0.00080 0.00080 0.00083 0.00087 0.00052 0.00054 0.00058 0.00081 0.00083 0.00087 0.00008 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">-0.00008 -0.00002 -0.00006 0.00000 -0.00008 0.00003 -0.00015 0.00006 0.00010 -0.00004 -0.00002 -0.00013 0.00000 0.00000 -0.00007 0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00029 0.00028 0.00018 -0.00012 -0.00002 -0.00031 -0.00001 0.00016 -0.00002 0.00022 -0.00001 0.00008 0.00000 0.00001 -0.00023 0.00006 0.00009 -0.00008 -0.00004 0.00015 -0.00002 -0.00006 0.00007 0.00021 -0.00030 0.00002 -0.00006 0.00012 0.00002 0.00008 -0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00008 0.00010 -0.00014 -0.00004 -0.00009 0.00009 0.00005 0.00023 -0.00001 -0.00003 -0.00014 -0.00011 -0.00002 -0.00005 0.00010 0.00004 -0.00012 0.00006 0.00311 0.00316 0.00326 0.00345 0.00345 0.00355 -0.00014 -0.00042 -0.00036 -0.00013 -0.00041 -0.00035 -0.00012 -0.00040 -0.00034 0.00020 0.00009 0.00023 -0.00006 -0.00018 -0.00004 -0.00005 -0.00017 -0.00003 -0.00174 -0.00160 -0.00144 -0.00163 -0.00148 -0.00133 -0.00157 -0.00143 -0.00127 -0.00087 -0.00088 -0.00089 -0.00081 -0.00081 -0.00083 -0.00067 -0.00068 -0.00069 0.00153 0.00177 0.00165 0.00181 0.00205 0.00193 0.00172 0.00196 0.00184 0.00014 0.00000 -0.00003 0.00004 -0.00010 -0.00014 0.00006 -0.00008 -0.00011 -0.00082 -0.00097 -0.00097 -0.00074 -0.00089 -0.00089 -0.00073 -0.00089 -0.00089 -0.00064 -0.00059 -0.00061 -0.00052 -0.00046 -0.00048 -0.00055 -0.00049 -0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00007 -0.00003 -0.00007 -0.00002 -0.00008 0.00013 -0.00004 0.00008 0.00008 -0.00002 -0.00002 -0.00021 -0.00003 -0.00001 -0.00009 -0.00002 -0.00009 -0.00004 0.00005 -0.00004 0.00001 -0.00001 -0.00005 -0.00005 0.00003 0.00008 0.00004 -0.00005 -0.00009 0.00001 0.00003 0.00000 0.00000 -0.00039 0.00035 0.00033 -0.00010 -0.00021 -0.00041 -0.00004 0.00036 0.00004 0.00014 -0.00004 0.00030 0.00008 0.00001 -0.00031 -0.00011 0.00001 -0.00019 0.00002 0.00011 0.00004 -0.00001 0.00005 0.00046 -0.00033 -0.00006 -0.00018 0.00013 -0.00001 0.00005 -0.00007 0.00009 -0.00007 0.00000 0.00000 -0.00014 0.00013 -0.00017 0.00004 -0.00003 0.00017 0.00009 0.00028 -0.00002 -0.00010 -0.00010 -0.00017 -0.00001 -0.00006 0.00006 0.00011 -0.00015 0.00004 0.00256 0.00260 0.00278 0.00264 0.00273 0.00279 -0.00189 -0.00219 -0.00209 -0.00203 -0.00234 -0.00223 -0.00177 -0.00208 -0.00198 0.00112 0.00105 0.00118 0.00086 0.00079 0.00092 0.00074 0.00067 0.00080 -0.00341 -0.00325 -0.00299 -0.00338 -0.00323 -0.00296 -0.00332 -0.00317 -0.00290 -0.00069 -0.00058 -0.00060 -0.00052 -0.00041 -0.00043 -0.00031 -0.00020 -0.00021 -0.00076 -0.00064 -0.00073 -0.00041 -0.00029 -0.00038 -0.00046 -0.00034 -0.00042 -0.00049 -0.00059 -0.00081 -0.00039 -0.00049 -0.00071 -0.00060 -0.00070 -0.00092 -0.00001 -0.00014 -0.00009 -0.00022 -0.00035 -0.00031 0.00007 -0.00006 -0.00001 -0.00056 -0.00056 -0.00059 -0.00049 -0.00048 -0.00051 -0.00056 -0.00056 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">2.78399 1.86989 2.78832 1.87279 2.96463 2.95066 2.93807 2.94245 2.94079 2.10025 2.10102 2.91517 2.92356 2.09454 2.91082 2.10214 2.09303 2.08356 2.09056 2.09216 2.09152 2.09132 2.08904 2.10129 2.10454 2.09310 2.08455 2.08513 2.09755 2.08342 1.91105 1.89426 1.95430 1.95359 1.87187 1.88748 1.92536 1.86961 2.09274 1.87726 1.86692 1.89471 1.87240 1.84532 1.88420 2.00825 1.90924 1.91398 1.85172 1.89022 2.02797 1.88398 1.91337 1.89431 1.88104 1.85583 1.95910 1.93436 1.92498 1.88334 1.87850 1.88079 1.93477 1.92654 1.95763 1.88023 1.88609 1.87577 1.88134 1.92574 1.93215 1.91448 1.91574 1.89447 1.93629 1.95609 1.91008 1.88315 1.89295 1.88345 1.95092 1.92185 1.81196 1.93928 1.94374 1.89143 -3.12811 -1.03792 1.05959 -0.99200 1.17247 -3.08909 0.80143 2.97522 -1.33239 -1.32147 0.85232 2.82789 2.91592 -1.19347 0.78210 1.03639 -3.11538 -1.10087 -3.08633 -0.95492 1.05959 -1.04690 1.08451 3.09902 1.21222 -0.89503 -2.97640 -0.94867 -3.05592 1.14590 -3.02382 1.15212 -0.92925 -3.10737 1.09389 -0.99732 -0.97473 -3.05666 1.13531 1.07576 -1.00617 -3.09738 -2.90856 1.23096 -0.90096 1.20918 -0.93449 -3.06641 -0.77742 -2.92109 1.23018 3.04254 0.94523 -1.13484 -1.04040 -3.13771 1.06541 0.99737 -1.09994 3.10318 0.83573 -1.27057 2.92384 -1.29194 2.88495 0.79618 2.97786 0.87156 -1.21721 -3.06727 1.06126 -1.04921 1.08996 -1.06470 3.10802 -0.91311 -3.06777 1.10495</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">0.000071 0.000019 0.007004 0.002077</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">-3.499541e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 30 11 31 4 6 7 8 5 12 13 9 10 14 11 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4733 0.9895 1.4755 0.991 1.5689 1.5614 1.5548 1.557 1.5562 1.1114 1.1118 1.5428 1.5471 1.1084 1.5404 1.1124 1.1076 1.1026 1.1062 1.1071 1.1068 1.1067 1.1055 1.112 1.1137 1.1076 1.1031 1.1034 1.11 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 11 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 11 11 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 1 5 5 23 5 5 5 25 25 26 2 2 2 6 6 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">30 31 6 7 8 7 8 8 5 12 13 12 13 13 9 10 14 10 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 6 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.4929 108.5335 111.9731 111.9552 107.2299 108.1259 110.321 107.133 119.929 107.5615 106.946 108.5567 107.2728 105.7313 107.9392 115.0596 109.3908 109.6809 106.1022 108.3013 116.2051 107.9431 109.6217 108.5339 107.7759 106.3282 112.2219 110.8497 110.2967 107.9179 107.6227 107.7621 110.8516 110.3866 112.1591 107.7333 108.0646 107.4736 107.8012 110.3291 110.714 109.6891 109.7651 108.5356 110.9361 112.0596 109.4404 107.9022 108.4638 107.9239 111.78 110.1175 103.8142 111.1062 111.3769 108.3681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">30 30 30 31 31 31 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 3 3 3 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 2 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 23 24 6 28 29 5 12 13 5 12 13 5 12 13 11 15 16 11 15 16 11 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 14 9 10 14 9 10 14 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 2 28 29 2 28 29 2 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-179.3742 -59.6172 60.5508 -56.9886 67.0211 -177.1516 46.0268 170.5932 -76.2207 -75.5982 48.9682 162.1543 167.1718 -68.2619 44.9243 59.3168 -178.5584 -63.1432 -176.883 -54.7582 60.657 -60.0256 62.0993 177.5145 69.6501 -51.0951 -170.3642 -54.161 -174.9061 65.8248 -173.0617 66.1931 -53.076 -177.9992 62.7085 -57.1082 -55.8181 -175.1103 65.073 61.6543 -57.6379 -177.4546 -166.6042 70.5655 -51.5796 69.3046 -53.5257 -175.6708 -44.5167 -167.347 70.5079 174.3528 54.1915 -64.9752 -59.5878 -179.7491 61.0842 57.1794 -62.9818 177.8514 47.8843 -72.7899 167.5294 -74.0098 165.316 45.6353 170.6145 49.9403 -69.7404 -175.7094 60.8378 -60.0813 62.4777 -60.9751 178.1058 -52.2853 -175.7381</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.5738" y3="1.2489" z3="0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.6368"
                                 y3="2.4358"
                                 z3="0.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.9775"
                                 y3="-0.9664"
                                 z3="-0.1221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.3526"
                                 y3="-0.5511"
                                 z3="-0.8209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.4366" y3="0.1010" z3="0.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6932"
                                 y3="0.2200"
                                 z3="0.5810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7314"
                                 y3="-2.0624"
                                 z3="0.9324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9079"
                                 y3="-1.5647"
                                 z3="-1.2012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6185"
                                 y3="0.5682"
                                 z3="-0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9408"
                                 y3="-0.8727"
                                 z3="1.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9754"
                                 y3="1.4435"
                                 z3="-0.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.7871"
                                 y3="-1.4362"
                                 z3="-1.3073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.1190"
                                 y3="0.1413"
                                 z3="-1.6404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.0327"
                                 y3="0.9840"
                                 z3="0.5791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6432"
                                 y3="-0.1302"
                                 z3="1.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1076"
                                 y3="0.5488"
                                 z3="1.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4403"
                                 y3="-1.6725"
                                 z3="1.9079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0109"
                                 y3="-2.8114"
                                 z3="0.5901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.6645"
                                 y3="-2.6080"
                                 z3="1.1279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8885"
                                 y3="-1.8227"
                                 z3="-0.7855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.4771"
                                 y3="-2.4784"
                                 z3="-1.6269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.0706"
                                 y3="-0.8659"
                                 z3="-2.0283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2749"
                                 y3="1.2599"
                                 z3="-1.5718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.1123"
                                 y3="-0.2823"
                                 z3="-1.2780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.0325"
                                 y3="-1.8964"
                                 z3="0.7718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3194"
                                 y3="-0.8409"
                                 z3="2.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9371"
                                 y3="-0.5869"
                                 z3="1.5023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6164"
                                 y3="1.2010"
                                 z3="-1.1397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.0516"
                                 y3="1.8896"
                                 z3="-0.6648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.2972"
                                 y3="1.5242"
                                 z3="-0.5805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.4736"
                                 y3="2.0520"
                                 z3="0.8040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.341379 0.000000 5.063481 3.834533 0.000000 3.781980 4.424717 1.558833 0.000000 2.426755 4.713884 2.646538 1.547311 0.000000 5.397049 2.410046 1.553744 2.597155 3.173457 0.000000 5.509427 4.905052 1.540698 2.556002 3.181837 2.501578 0.000000 6.279155 4.404257 1.545336 2.506367 3.946700 2.531301 2.486786 0.000000 1.421930 5.723672 3.967344 2.527405 1.537726 4.539496 4.596506 5.020166 0.000000 2.908797 5.685880 3.183011 2.547891 1.535697 3.836455 2.932808 4.560419 2.510491 0.000000 5.560490 1.424084 2.613595 3.111625 3.684039 1.526893 3.915068 3.144539 4.704033 4.770239 0.000000 4.087265 5.472469 2.176976 1.099444 2.163808 3.529952 2.777449 2.700147 2.762876 2.768357 4.118672 0.000000 3.984968 4.171370 2.175901 1.097983 2.159515 2.867905 3.492674 2.685453 2.672720 3.479551 2.812786 1.745228 0.000000 2.617900 3.947250 2.887325 2.186108 1.096314 2.830942 3.537997 4.279307 2.139498 2.143027 3.164067 3.078342 2.543850 0.000000 6.446286 2.617830 2.180126 3.535554 4.192799 1.099199 2.719233 2.735507 5.606199 4.645747 2.145675 4.340205 3.836959 3.865024 0.000000 4.948175 2.611413 2.187222 2.915218 2.928707 1.098191 2.688438 3.483632 4.350456 3.377305 2.138496 3.890021 3.349710 2.351292 1.735969 0.000000 5.315714 4.869444 2.215414 3.054927 3.169474 2.629064 1.090120 3.439764 4.656813 2.625048 4.109390 3.449617 4.024068 3.315483 2.835429 2.364155 0.000000 5.447461 5.868420 2.201265 2.689240 3.293589 3.466930 1.094208 2.891648 4.500623 2.806410 4.768033 2.475501 3.702761 3.936278 3.780639 3.637712 1.793899 0.000000 6.600713 5.176045 2.174700 3.478125 4.251405 2.880539 1.098442 2.563674 5.668526 4.001219 4.302966 3.648788 4.289873 4.525321 2.666741 3.221678 1.726912 1.750712 0.000000 7.199017 4.452708 2.196650 3.481803 4.810318 2.732890 2.767981 1.095877 6.003628 5.287024 3.427757 3.732518 3.692317 5.011537 2.478830 3.713843 3.642890 3.339219 2.403325 0.000000 6.486723 5.475223 2.190928 2.777035 4.245322 3.493263 2.697988 1.096201 5.171728 4.684592 4.174062 2.512952 3.067661 4.811834 3.717697 4.332109 3.770841 2.678754 2.764207 1.769165 0.000000 6.362276 4.191260 2.199674 2.725585 4.199837 2.851325 3.462775 1.094937 5.056071 5.114989 2.893394 3.001921 2.441161 4.455461 3.177060 3.876418 4.336145 3.857895 3.627868 1.768892 1.764517 0.000000 2.045323 5.455367 4.199541 2.745689 2.177529 4.632684 5.132888 5.060783 1.094987 3.470193 4.443806 3.090706 2.429789 2.499110 5.725391 4.591039 5.299018 5.145306 6.145560 6.064766 5.296737 4.859093 0.000000 2.052220 6.600618 4.304714 2.810185 2.184551 5.176970 4.777934 5.181974 1.095399 2.755607 5.462927 2.595939 3.044769 3.062201 6.195065 5.093105 4.970270 4.431763 5.832243 6.214901 5.099723 5.269345 1.779308 0.000000 3.584935 6.375688 3.274761 2.677422 2.199338 4.289102 2.773534 4.419220 2.978992 1.093560 5.323622 2.466873 3.692210 3.055068 5.003784 4.037208 2.730493 2.246269 3.781665 5.162059 4.290662 5.073255 3.938712 2.823644 0.000000 3.685082 5.365646 3.157199 3.034094 2.187006 3.511569 2.631636 4.631125 3.422882 1.090116 4.636238 3.441631 3.994242 2.355388 4.155874 2.858371 1.950810 2.784949 3.585939 5.162951 4.893966 5.295946 4.286529 3.812913 1.797759 0.000000 2.451159 6.420951 4.255207 3.475368 2.185384 4.789526 3.994969 5.633740 2.591545 1.096241 5.608889 3.638360 4.283518 2.635672 5.620655 4.201447 3.570696 3.804105 5.039816 6.379565 5.731913 6.133517 3.646816 2.802418 1.751206 1.723665 0.000000 6.295897 2.045245 2.901573 3.462145 4.370403 2.185284 4.300768 2.855670 5.284224 5.503592 1.093353 4.308912 2.975916 4.039467 2.527705 3.067225 4.720199 5.087258 4.533939 3.056511 3.882442 2.315077 4.910702 5.919232 5.904235 5.456456 6.404538 0.000000 4.717798 2.036208 2.908049 2.820135 3.151239 2.179732 4.274562 3.599050 3.902927 4.456593 1.092950 3.854163 2.319192 2.590696 3.068233 2.504563 4.436331 4.975664 4.880351 4.143663 4.492896 3.238869 3.504964 4.736162 5.090117 4.516124 5.170987 1.774345 0.000000 0.972393 7.075212 5.851126 4.463690 3.260646 6.239785 6.359197 6.959155 1.943769 3.778377 6.279944 4.648979 4.526937 3.506201 7.309746 5.855407 6.233372 6.223139 7.452219 7.929568 7.103401 6.953961 2.267648 2.270228 4.319501 4.618453 3.262617 6.943704 5.361929 0.000000 7.137526 0.972500 4.024788 4.904716 5.334330 2.564328 4.946154 4.421851 6.471017 6.163285 1.951129 5.897346 4.746856 4.636588 2.343831 2.876587 4.928631 5.974002 5.009327 4.228729 5.515416 4.301683 6.270335 7.290937 6.775547 5.733272 6.967675 2.288441 2.837222 7.910799 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2455947 0.6230022 0.4997846</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="105">0.04625 0.04984 0.07217 0.09231 0.10197 0.10642 0.10764 0.11923 0.12680 0.13494 0.13792 0.14288 0.15468 0.16124 0.16691 0.17196 0.17453 0.18008 0.18872 0.19957 0.20430 0.21640 0.22337 0.22402 0.23514 0.24240 0.24859 0.25853 0.26919 0.27945 0.28260 0.28921 0.29969 0.30960 0.33739 0.35340 0.35600 0.35827 0.37022 0.38350 0.39565 0.39735 0.40205 0.41483 0.43739 0.45623 0.47293 0.48167 0.49368 0.50658 0.52083 0.53387 0.56972 0.57762 0.59146 0.64618 0.66019 0.67108 0.71485 0.73082 0.79642 0.82239 0.85847 0.87667 0.88401 0.91337 0.94488 0.95185 0.98282 0.99127 1.01464 1.02887 1.03231 1.06211 1.07873 1.08590 1.09588 1.11639 1.12990 1.14620 1.16691 1.19067 1.20875 1.22572 1.24486 1.25178 1.26386 1.31388 1.34277 1.40439 1.47047 1.50478 1.68232 1.71508 22.46567 22.53712 22.59203 22.62774 22.65127 22.66254 22.68179 22.70589 22.72616 41.50870 41.51295</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.75077 -18.74868 -9.93168 -9.93057 -9.91083 -9.89329 -9.88675 -9.88575 -9.87738 -9.87084 -9.86208 -0.93965 -0.93735 -0.75572 -0.70866 -0.65692 -0.62184 -0.60661 -0.60139 -0.56688 -0.50810 -0.48288 -0.45411 -0.45115 -0.43031 -0.40802 -0.40229 -0.39235 -0.37785 -0.36438 -0.35973 -0.34005 -0.33428 -0.32817 -0.31878 -0.30017 -0.29761 -0.29530 -0.28103 -0.27873 -0.26524 -0.25913 -0.25357 -0.21032 -0.20804 0.04625 0.04984 0.07217 0.09231 0.10197 0.10642 0.10764 0.11923 0.12680 0.13494 0.13792 0.14288 0.15468 0.16124 0.16691 0.17196 0.17453 0.18008 0.18872 0.19957 0.20430 0.21640 0.22337 0.22402 0.23514 0.24240 0.24859 0.25853 0.26919 0.27945 0.28260 0.28921 0.29969 0.30960 0.33739 0.35340 0.35600 0.35827 0.37022 0.38350 0.39565 0.39735 0.40205 0.41483 0.43739 0.45623 0.47293 0.48167 0.49368 0.50658 0.52083 0.53387 0.56972 0.57762 0.59146 0.64618 0.66019 0.67108 0.71485 0.73082 0.79642 0.82239 0.85847 0.87667 0.88401 0.91337 0.94488 0.95185 0.98282 0.99127 1.01464 1.02887 1.03231 1.06211 1.07873 1.08590 1.09588 1.11639 1.12990 1.14620 1.16691 1.19067 1.20875 1.22572 1.24486 1.25178 1.26386 1.31388 1.34277 1.40439 1.47047 1.50478 1.68232 1.71508 22.46567 22.53712 22.59203 22.62774 22.65127 22.66254 22.68179 22.70589 22.72616 41.50870 41.51295</array>
                     <matrix cols="150"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">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  H  1S|2S|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|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">1.13228 0.85953 0.94241 0.90106 1.05884 1.26725 1.14050 0.26633 0.44813 0.41685 1.13229 0.85954 0.94419 0.89311 1.07716 1.15762 1.23104 0.27247 0.41919 0.43110 1.17438 0.81403 0.72632 0.47443 0.85368 0.85626 0.85550 -0.04367 -0.05186 -0.07844 1.17430 0.81412 0.72118 0.66726 0.86902 0.90916 0.88190 0.10513 0.21681 0.17158 1.17430 0.81409 0.72643 0.54039 0.86354 0.89978 0.86662 0.02688 0.07558 0.03108 1.17429 0.81410 0.72655 0.63381 0.90744 0.87598 0.88955 0.20748 0.07457 0.18260 1.17423 0.81418 0.72621 0.70857 0.92440 0.89439 0.90262 0.21904 0.20045 0.19658 1.17425 0.81421 0.72549 0.70950 0.90054 0.91511 0.90021 0.20799 0.23239 0.19642 1.17436 0.81416 0.74508 0.61316 0.84207 0.90413 0.86244 0.11356 0.19227 0.14368 1.17420 0.81426 0.72486 0.69758 0.93373 0.89744 0.89839 0.23604 0.17556 0.19028 1.17433 0.81421 0.74335 0.59620 0.92199 0.82497 0.87102 0.23169 0.09954 0.09789 0.51780 0.27564 0.52063 0.28613 0.52070 0.24085 0.51842 0.29352 0.51700 0.24904 0.51995 0.26077 0.51676 0.26725 0.51649 0.26571 0.51570 0.26971 0.51512 0.26566 0.51717 0.26995 0.52514 0.27970 0.52372 0.28975 0.51766 0.28017 0.52042 0.26757 0.51246 0.22371 0.52523 0.27484 0.52311 0.24678 0.49991 0.15480 0.50051 0.16829</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2944 -2.1653 -2.0151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.7321 -80.0471 -69.9172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8001 -8.1985 -3.5582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8333 -9.4816 0.6483 3.8001 -8.1985 -3.5582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.3205 -15.2266 2.2086 23.6161 13.3993 -20.0011 2.7696 7.9591 -10.0693 -7.8021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1518.6165 -972.9217 -398.5159 28.8027 -155.6723 61.1088 -1.5318 -6.7720 7.8101 -469.9340 -360.6065 -215.8090 -26.1762 -16.6650 -3.1238</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="3.459167"
                                 y3="1.426561"
                                 z3="-0.07076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.413241"
                                 y3="2.55041"
                                 z3="0.540137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.012373"
                                 y3="-1.050732"
                                 z3="-0.131617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.387763"
                                 y3="-0.698748"
                                 z3="-0.745651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.432682"
                                 y3="0.083458"
                                 z3="0.10166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.654783"
                                 y3="0.171698"
                                 z3="0.596944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.923612"
                                 y3="-2.226143"
                                 z3="0.882227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.923951"
                                 y3="-1.522665"
                                 z3="-1.302371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.545029"
                                 y3="0.572547"
                                 z3="-0.848903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.059056"
                                 y3="-0.714749"
                                 z3="1.269577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.899945"
                                 y3="1.425016"
                                 z3="-0.264388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.851201"
                                 y3="-1.648399"
                                 z3="-1.090091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.197877"
                                 y3="-0.104765"
                                 z3="-1.666125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.960466"
                                 y3="0.995935"
                                 z3="0.517496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.626505"
                                 y3="-0.157489"
                                 z3="1.026896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.019839"
                                 y3="0.469485"
                                 z3="1.454279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.395736"
                                 y3="-1.940169"
                                 z3="1.807041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.391202"
                                 y3="-3.088783"
                                 z3="0.439313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.938375"
                                 y3="-2.565381"
                                 z3="1.166725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.943624"
                                 y3="-1.753683"
                                 z3="-0.939246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.514244"
                                 y3="-2.441364"
                                 z3="-1.763764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.008123"
                                 y3="-0.760431"
                                 z3="-2.098641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.095354"
                                 y3="1.150145"
                                 z3="-1.685966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.088598"
                                 y3="-0.30164"
                                 z3="-1.273828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.395789"
                                 y3="-1.713894"
                                 z3="0.93038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.347931"
                                 y3="-0.8605"
                                 z3="2.100136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9323"
                                 y3="-0.16644"
                                 z3="1.662464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.595578"
                                 y3="1.205249"
                                 z3="-1.101017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.958481"
                                 y3="1.812029"
                                 z3="-0.687899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.178942"
                                 y3="1.763095"
                                 z3="-0.660521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.244542"
                                 y3="2.259452"
                                 z3="0.994512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.010109 0.000000 5.112275 3.921978 0.000000 3.795515 4.478382 1.568857 0.000000 2.437272 4.590124 2.705383 1.556161 0.000000 5.307824 2.497350 1.561354 2.594655 3.128184 0.000000 5.784391 5.015125 1.554782 2.588943 3.390525 2.523021 0.000000 6.260412 4.497131 1.557036 2.516505 3.977174 2.559437 2.503602 0.000000 1.473260 5.515960 3.975505 2.506122 1.542755 4.459773 4.781311 4.956544 0.000000 2.888256 5.585229 3.392625 2.618133 1.547097 3.876961 3.366104 4.809573 2.526115 0.000000 5.362608 1.475550 2.633389 3.158417 3.611117 1.540390 3.949545 3.125189 4.563567 4.754506 0.000000 4.158835 5.562753 2.179171 1.111418 2.181220 3.526868 2.715471 2.786097 2.803538 2.810454 4.206717 0.000000 3.940325 4.328450 2.171238 1.111821 2.164540 2.937731 3.500297 2.577773 2.575990 3.529081 2.950585 1.772415 0.000000 2.602881 3.714674 2.915868 2.189858 1.108387 2.743211 3.750274 4.239707 2.134746 2.167710 2.996231 3.096575 2.561499 0.000000 6.383531 2.759553 2.178407 3.538460 4.170266 1.112415 2.683301 2.789762 5.549445 4.724819 2.167862 4.335768 3.902855 3.802136 0.000000 4.827342 2.665984 2.196857 2.861084 2.827270 1.107635 2.757338 3.519261 4.245415 3.303955 2.154400 3.802636 3.398457 2.253068 1.776832 0.000000 5.451724 5.083372 2.220300 2.944696 3.216599 2.740350 1.102595 3.489727 4.692108 2.795806 4.228230 3.167548 3.972904 3.481798 2.960220 2.514037 0.000000 5.955993 5.991603 2.205780 2.779064 3.674735 3.500317 1.106246 2.799198 4.866857 3.511288 4.811016 2.440768 3.699223 4.303259 3.732870 3.753214 1.786061 0.000000 6.826450 5.175850 2.199393 3.542939 4.417548 2.810102 1.107143 2.680280 5.831831 4.406231 4.239437 3.703486 4.317782 4.637644 2.508190 3.183835 1.783431 1.787965 0.000000 7.201663 4.582041 2.208197 3.499787 4.859076 2.779943 2.760693 1.106780 5.961947 5.566425 3.413038 3.799280 3.621645 4.992435 2.552276 3.791093 3.750813 3.193395 2.470727 0.000000 6.523950 5.570814 2.202189 2.773247 4.305683 3.524314 2.719638 1.106685 5.137930 4.995081 4.164827 2.584174 2.898377 4.810754 3.773724 4.367296 3.775302 2.556154 2.963618 1.787697 0.000000 6.227880 4.253109 2.223730 2.752210 4.170444 2.874003 3.494288 1.105501 4.906104 5.280996 2.855234 3.159334 2.341667 4.329146 3.242671 3.887497 4.387018 3.804848 3.731665 1.790506 1.783703 0.000000 2.131966 5.219551 4.113129 2.686720 2.184619 4.498062 5.206638 4.842093 1.111980 3.494908 4.249570 3.120069 2.274997 2.483344 5.600489 4.475361 5.287407 5.354277 6.181743 5.863540 5.092562 4.545230 0.000000 2.138077 6.457159 4.322470 2.780499 2.186853 5.120889 4.944705 5.159202 1.113657 2.774802 5.374557 2.617913 2.923854 3.069445 6.162509 4.991639 4.931239 4.776195 6.029202 6.213539 5.099472 5.183374 1.806674 0.000000 3.463454 6.439204 3.630866 2.805667 2.201096 4.480376 3.359038 4.866405 2.901023 1.107580 5.452848 2.544081 3.763237 3.094155 5.258816 4.087557 2.934680 3.146234 4.423332 5.657421 4.803747 5.429410 3.890790 2.707948 0.000000 3.794833 5.311715 3.253912 3.007755 2.211820 3.513020 2.916880 4.766626 3.490487 1.103073 4.622040 3.323413 4.009798 2.470067 4.176387 2.791474 2.071706 3.278439 3.818073 5.334141 5.061709 5.376136 4.351540 3.837432 1.787349 0.000000 2.412324 6.100467 4.422798 3.543591 2.178856 4.721334 4.440631 5.849168 2.646327 1.103430 5.440227 3.755494 4.308175 2.559335 5.595028 4.008384 3.773969 4.591498 5.451985 6.619268 6.056903 6.237508 3.694030 2.943556 1.793992 1.784237 0.000000 6.145758 2.129811 2.921597 3.556939 4.351060 2.199181 4.301532 2.816584 5.185529 5.565225 1.110023 4.474786 3.136697 3.912651 2.527059 3.090929 4.815575 5.066617 4.448845 2.983720 3.860868 2.281283 4.727583 5.883063 6.128761 5.483244 6.330544 0.000000 4.477170 2.041962 2.916806 2.849511 3.054345 2.196894 4.332821 3.525605 3.719787 4.395662 1.102495 3.925719 2.442987 2.408597 3.098682 2.528856 4.540969 5.060669 4.854023 4.088798 4.422410 3.116005 3.280264 4.603233 5.128556 4.498343 4.957491 1.794139 0.000000 0.989520 6.746727 5.928500 4.521168 3.308179 6.176254 6.658089 6.960854 2.030410 3.789315 6.101154 4.785048 4.510989 3.512101 7.269810 5.759612 6.382062 6.755485 7.713371 7.948356 7.162890 6.834921 2.401788 2.414151 4.219011 4.745430 3.267029 6.811707 5.137729 0.000000 6.838730 0.991047 4.148260 4.997275 5.235319 2.654074 5.051721 4.617796 6.305788 6.086845 2.022142 6.032577 4.951642 4.416572 2.494919 2.892174 5.139330 6.087151 5.001474 4.464888 5.718364 4.496223 6.077007 7.198141 6.899632 5.661035 6.669669 2.433874 2.873460 7.621918 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1513777 0.6395309 0.5017173</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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 5420 LenP2D= 18544.</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= 150 RedAO= T EigKep= 2.43D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31.</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">-504.346446964422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.432761104596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086314140174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.685271669575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252510564979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.690456333112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005184663537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693362690332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002906357220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693426480540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063790209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693431103096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004622555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693676589508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245486412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677416897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000827388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677387441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677533855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677535072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677535260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677535269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.693677535275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-504.693677535</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.027465808539e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.557575167248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.598229091169e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.15838852e-01 -8.51902436e-01 -7.92782102e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010291657 0.010675530 0.027702918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671586 0.031388175 0.010599984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696835 -0.001776812 0.000492759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769735 0.008395894 0.005313962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006319443 -0.009032961 -0.002384299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009457122 -0.003291511 -0.004835982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013964541 -0.008615592 0.001995864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001547698 0.001535153 -0.002078746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016975128 -0.005933269 -0.008089242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013922105 0.006620743 0.007690262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450382 -0.014172798 -0.005424857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880536 -0.007160697 -0.001252057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003183706 0.005456806 -0.006124485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002895849 0.007423127 0.000730279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007465282 -0.005369065 0.000726851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005327309 0.003615055 0.003295029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006420292 0.002668698 0.004009253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005795740 -0.002652396 -0.000420378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007788121 -0.003098652 -0.001255775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005781680 -0.001552509 0.003424552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977219 -0.005669280 -0.002232699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113799 0.004492924 -0.005920020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009574142 0.002977577 -0.010931706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420658 -0.013170384 -0.007065189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797245 -0.006595598 -0.001541596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005614458 -0.004446666 0.003768095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006983866 0.005549417 -0.001432902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813414 -0.007234126 -0.012209420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004468229 0.004136515 -0.000449768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014591396 0.007293201 -0.003813011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014249986 -0.002456499 0.007712322</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031388175</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007874734</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">-504.705857826236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.707980327461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002122501225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.707986325718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005998257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.707991001877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004676159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.707992046370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001044493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173359685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181313315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173793128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173796577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173803532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173804265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173804309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708173804317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-504.708173804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.020566611284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.541949135257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.524712875972e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 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="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.119061 29.119061 15.959665 15.959757 15.961363 15.958548 15.956665 15.957656 15.956340 15.956192 15.956694 2.546117 2.541562 1.324350 1.440087 1.523919 1.294997 1.364473 1.555691 1.481259 1.388099 1.289286 1.566908 1.348468 0.992211 1.103571 1.081189 1.095470 1.194730 1.210097 1.087778 1.277164 1.071448 1.198119 1.147398 1.303429 1.357119 1.283934 1.291762 1.655059 1.426869 1.710528 1.622940 2.177480 2.213818 1.441732 1.460838 1.154287 1.237300 1.239774 1.133156 1.038677 1.404707 1.296688 1.144678 1.235510 1.147396 1.182987 1.195161 1.249837 1.056336 1.155322 1.282789 1.474241 1.050556 1.401223 1.078284 1.122689 1.304907 1.458618 1.444417 1.509251 1.535988 1.708604 1.351677 1.471500 1.255292 1.458616 1.763108 1.499183 1.649833 1.513353 1.636577 1.669054 1.658787 1.916709 1.949129 2.193556 1.457757 2.478963 2.382116 2.085199 2.080933 1.919927 1.930881 2.062005 2.085347 2.165556 2.068131 2.095756 2.373374 1.893653 2.306773 2.294496 2.206171 2.670484 2.599357 3.135967 3.211304 3.023892 3.143748 3.042326 2.985128 2.934163 2.925950 3.077241 2.938299 2.615510 2.654146 2.711267 2.646791 2.672068 2.652530 2.623253 2.687471 2.636157 2.695376 2.693079 2.669026 2.705982 2.698923 2.781009 2.905475 2.801107 3.025512 2.967679 3.023120 4.701316 4.646394 57.413472 57.407777 57.398298 57.401516 57.393365 57.397808 57.391884 57.378480 57.385720 105.851242 105.850561</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.020566611284D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1673.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:53:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.433199 -0.417702 0.419373 -0.530468 -0.018689 -0.486376 -0.760661 -0.776100 -0.404895 -0.742335 -0.375178 0.206554 0.193238 0.238456 0.188058 0.233960 0.219278 0.215993 0.217798 0.214590 0.219216 0.212881 0.195155 0.186529 0.202170 0.212004 0.263830 0.199932 0.230104 0.345290 0.331194</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.456679 -0.436383 0.352154 -0.461842 -0.031702 -0.455609 -0.724181 -0.749380 -0.366196 -0.722576 -0.361170 0.196771 0.175919 0.230316 0.181333 0.226992 0.221210 0.207093 0.205325 0.210480 0.213429 0.212156 0.191459 0.183569 0.193058 0.206488 0.260229 0.198309 0.227418 0.343621 0.328387</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47029966e-01 -9.00660307e-01 -7.19209315e-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">-0.3737 -2.2892 -1.8280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9533</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.8615 -80.2733 -69.5062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1620 -8.4271 -3.0336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6855 -9.7263 1.0408 3.1620 -8.4271 -3.0336</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.7754 -16.9914 1.4824 20.7228 18.3685 -14.6893 1.8273 9.9128 -9.1594 -10.9096</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1511.1420 -1043.4085 -425.1890 -0.5617 -151.7891 22.7402 -4.3017 -13.3740 1.5924 -444.9144 -348.0624 -226.7268 -20.0639 -28.1483 -15.7946</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">-504.7081738</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.899E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.214E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4574617,-7.2312996,0.7738379,2.3508582,-6.265341,-2.25543</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.14703 -0.9006603 -0.7192093</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="3.45916673"
                        y3="1.42656122"
                        z3="-0.07076">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010093 -0.000072102 -0.000002686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011776 -0.000018750 -0.000052124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045414 -0.000002579 -0.000009191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041178 -0.000016802 0.000004486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004073 0.000021040 -0.000022653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002693 0.000072222 0.000035636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002767 0.000035472 0.000022532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027676 0.000010408 -0.000008855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000021630 0.000037160 0.000017966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001889 0.000057486 -0.000046346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000052130 -0.000009313 -0.000007273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003275 -0.000004699 0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014180 -0.000017763 -0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008146 0.000004456 -0.000003027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008046 0.000007144 0.000006162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011407 -0.000003100 -0.000024379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011700 -0.000040402 0.000001180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009279 -0.000007773 -0.000008074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007484 0.000015955 -0.000001581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000233 -0.000006146 0.000003502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002633 -0.000004076 0.000007616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007087 -0.000015457 0.000001785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012206 -0.000012184 -0.000001399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018433 -0.000019652 0.000022043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007671 -0.000023931 0.000005126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021731 -0.000011835 0.000032054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012820 -0.000006558 0.000007280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024123 0.000011030 -0.000000791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007468 0.000000956 0.000021662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000032160 0.000024131 -0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000029454 -0.000004337 0.000007973</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.41324136"
                        y3="2.55040975"
                        z3="0.54013745"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.01237296"
                        y3="-1.05073236"
                        z3="-0.1316167"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38776348"
                        y3="-0.69874839"
                        z3="-0.74565086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.43268196"
                        y3="0.08345756"
                        z3="0.1016596"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65478334"
                        y3="0.17169792"
                        z3="0.59694421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.92361181"
                        y3="-2.22614268"
                        z3="0.88222657"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92395068"
                        y3="-1.52266539"
                        z3="-1.30237107"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5450286"
                        y3="0.57254691"
                        z3="-0.84890297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.05905597"
                        y3="-0.71474906"
                        z3="1.2695773"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89994454"
                        y3="1.42501557"
                        z3="-0.26438783"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.85120066"
                        y3="-1.6483994"
                        z3="-1.09009129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.19787703"
                        y3="-0.10476461"
                        z3="-1.66612473"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.96046562"
                        y3="0.99593463"
                        z3="0.51749577"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6265054"
                        y3="-0.15748928"
                        z3="1.02689582"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.01983877"
                        y3="0.46948497"
                        z3="1.45427873"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.39573647"
                        y3="-1.94016949"
                        z3="1.80704112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.39120245"
                        y3="-3.08878338"
                        z3="0.43931346"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93837482"
                        y3="-2.56538096"
                        z3="1.16672497"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.94362351"
                        y3="-1.75368332"
                        z3="-0.93924581"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51424402"
                        y3="-2.44136446"
                        z3="-1.76376366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.00812265"
                        y3="-0.76043056"
                        z3="-2.09864094"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09535403"
                        y3="1.15014455"
                        z3="-1.68596575"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.08859811"
                        y3="-0.30164006"
                        z3="-1.27382829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.39578871"
                        y3="-1.71389402"
                        z3="0.93038029"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34793079"
                        y3="-0.86050036"
                        z3="2.10013588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.93229954"
                        y3="-0.16643963"
                        z3="1.66246409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.5955776"
                        y3="1.20524908"
                        z3="-1.10101748"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.95848071"
                        y3="1.81202888"
                        z3="-0.68789913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.17894226"
                        y3="1.76309486"
                        z3="-0.66052109"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.24454242"
                        y3="2.25945151"
                        z3="0.99451231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102936</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H20O2)]</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="3.45917"
                        y3="1.42656"
                        z3="-0.07076"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.41324"
                        y3="2.55041"
                        z3="0.54014"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.01237"
                        y3="-1.05073"
                        z3="-0.13162"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38776"
                        y3="-0.69875"
                        z3="-0.74565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.43268"
                        y3="0.08346"
                        z3="0.10166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65478"
                        y3="0.1717"
                        z3="0.59694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.92361"
                        y3="-2.22614"
                        z3="0.88223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.92395"
                        y3="-1.52267"
                        z3="-1.30237"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.54503"
                        y3="0.57255"
                        z3="-0.8489"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.05906"
                        y3="-0.71475"
                        z3="1.26958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.89995"
                        y3="1.42502"
                        z3="-0.26439"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8512"
                        y3="-1.6484"
                        z3="-1.09009"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.19788"
                        y3="-0.10477"
                        z3="-1.66613"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.96047"
                        y3="0.99594"
                        z3="0.5175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.62651"
                        y3="-0.15749"
                        z3="1.0269"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.01984"
                        y3="0.46949"
                        z3="1.45428"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.39574"
                        y3="-1.94017"
                        z3="1.80704"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3912"
                        y3="-3.08878"
                        z3="0.43931"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.93838"
                        y3="-2.56538"
                        z3="1.16673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.94362"
                        y3="-1.75368"
                        z3="-0.93925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51424"
                        y3="-2.44136"
                        z3="-1.76376"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.00812"
                        y3="-0.76043"
                        z3="-2.09864"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.09535"
                        y3="1.15014"
                        z3="-1.68597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0886"
                        y3="-0.30164"
                        z3="-1.27383"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.39579"
                        y3="-1.71389"
                        z3="0.93038"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.34793"
                        y3="-0.8605"
                        z3="2.10014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9323"
                        y3="-0.16644"
                        z3="1.66246"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59558"
                        y3="1.20525"
                        z3="-1.10102"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.95848"
                        y3="1.81203"
                        z3="-0.6879"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.17894"
                        y3="1.7631"
                        z3="-0.66052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.24454"
                        y3="2.25945"
                        z3="0.99451"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/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-15768.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=000102936-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102936</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000266 0.000072 0.100014 0.031030</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.207011e-05</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">682.7130035523</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="3.459167"
                                 y3="1.426561"
                                 z3="-0.07076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.413241"
                                 y3="2.55041"
                                 z3="0.540137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.012373"
                                 y3="-1.050732"
                                 z3="-0.131617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.387763"
                                 y3="-0.698748"
                                 z3="-0.745651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.432682"
                                 y3="0.083458"
                                 z3="0.10166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.654783"
                                 y3="0.171698"
                                 z3="0.596944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.923612"
                                 y3="-2.226143"
                                 z3="0.882227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.923951"
                                 y3="-1.522665"
                                 z3="-1.302371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.545029"
                                 y3="0.572547"
                                 z3="-0.848903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.059056"
                                 y3="-0.714749"
                                 z3="1.269577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.899945"
                                 y3="1.425016"
                                 z3="-0.264388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.851201"
                                 y3="-1.648399"
                                 z3="-1.090091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.197877"
                                 y3="-0.104765"
                                 z3="-1.666125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.960466"
                                 y3="0.995935"
                                 z3="0.517496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.626505"
                                 y3="-0.157489"
                                 z3="1.026896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.019839"
                                 y3="0.469485"
                                 z3="1.454279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.395736"
                                 y3="-1.940169"
                                 z3="1.807041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.391202"
                                 y3="-3.088783"
                                 z3="0.439313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.938375"
                                 y3="-2.565381"
                                 z3="1.166725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.943624"
                                 y3="-1.753683"
                                 z3="-0.939246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.514244"
                                 y3="-2.441364"
                                 z3="-1.763764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.008123"
                                 y3="-0.760431"
                                 z3="-2.098641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.095354"
                                 y3="1.150145"
                                 z3="-1.685966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.088598"
                                 y3="-0.30164"
                                 z3="-1.273828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.395789"
                                 y3="-1.713894"
                                 z3="0.93038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.347931"
                                 y3="-0.8605"
                                 z3="2.100136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.9323"
                                 y3="-0.16644"
                                 z3="1.662464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.595578"
                                 y3="1.205249"
                                 z3="-1.101017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.958481"
                                 y3="1.812029"
                                 z3="-0.687899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.178942"
                                 y3="1.763095"
                                 z3="-0.660521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.244542"
                                 y3="2.259452"
                                 z3="0.994512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.010109 0.000000 5.112275 3.921978 0.000000 3.795516 4.478382 1.568857 0.000000 2.437272 4.590124 2.705383 1.556161 0.000000 5.307824 2.497350 1.561354 2.594654 3.128184 0.000000 5.784391 5.015125 1.554783 2.588943 3.390525 2.523022 0.000000 6.260412 4.497130 1.557036 2.516505 3.977175 2.559436 2.503603 0.000000 1.473260 5.515960 3.975505 2.506122 1.542755 4.459773 4.781312 4.956544 0.000000 2.888256 5.585229 3.392625 2.618133 1.547097 3.876961 3.366105 4.809573 2.526115 0.000000 5.362609 1.475549 2.633390 3.158417 3.611118 1.540391 3.949546 3.125189 4.563568 4.754506 0.000000 4.158834 5.562753 2.179171 1.111418 2.181220 3.526868 2.715472 2.786098 2.803538 2.810454 4.206717 0.000000 3.940325 4.328450 2.171238 1.111821 2.164540 2.937731 3.500297 2.577773 2.575990 3.529081 2.950585 1.772415 0.000000 2.602881 3.714674 2.915868 2.189858 1.108387 2.743211 3.750275 4.239708 2.134747 2.167710 2.996232 3.096575 2.561500 0.000000 6.383531 2.759553 2.178407 3.538460 4.170266 1.112415 2.683301 2.789762 5.549445 4.724819 2.167862 4.335768 3.902855 3.802136 0.000000 4.827342 2.665985 2.196857 2.861084 2.827270 1.107635 2.757338 3.519261 4.245416 3.303955 2.154401 3.802636 3.398458 2.253069 1.776831 0.000000 5.451723 5.083372 2.220300 2.944696 3.216598 2.740350 1.102595 3.489727 4.692108 2.795805 4.228230 3.167547 3.972904 3.481798 2.960220 2.514036 0.000000 5.955993 5.991603 2.205780 2.779063 3.674735 3.500317 1.106246 2.799198 4.866856 3.511288 4.811017 2.440768 3.699222 4.303259 3.732870 3.753214 1.786061 0.000000 6.826451 5.175850 2.199394 3.542939 4.417549 2.810103 1.107143 2.680280 5.831832 4.406231 4.239437 3.703486 4.317782 4.637645 2.508190 3.183835 1.783432 1.787966 0.000000 7.201663 4.582041 2.208197 3.499787 4.859077 2.779943 2.760694 1.106780 5.961948 5.566425 3.413038 3.799281 3.621645 4.992436 2.552276 3.791093 3.750814 3.193396 2.470727 0.000000 6.523950 5.570814 2.202189 2.773246 4.305683 3.524314 2.719639 1.106685 5.137930 4.995081 4.164827 2.584175 2.898377 4.810755 3.773724 4.367297 3.775302 2.556154 2.963618 1.787697 0.000000 6.227880 4.253109 2.223730 2.752209 4.170445 2.874003 3.494288 1.105501 4.906105 5.280997 2.855235 3.159334 2.341667 4.329147 3.242671 3.887498 4.387018 3.804848 3.731665 1.790505 1.783703 0.000000 2.131967 5.219550 4.113129 2.686720 2.184619 4.498062 5.206639 4.842094 1.111981 3.494908 4.249571 3.120069 2.274997 2.483344 5.600489 4.475362 5.287407 5.354277 6.181743 5.863540 5.092562 4.545231 0.000000 2.138077 6.457158 4.322470 2.780499 2.186853 5.120889 4.944706 5.159202 1.113657 2.774802 5.374558 2.617912 2.923854 3.069444 6.162509 4.991639 4.931239 4.776194 6.029202 6.213540 5.099472 5.183374 1.806674 0.000000 3.463454 6.439204 3.630866 2.805667 2.201097 4.480376 3.359039 4.866405 2.901023 1.107580 5.452849 2.544080 3.763237 3.094156 5.258816 4.087558 2.934680 3.146234 4.423332 5.657421 4.803747 5.429411 3.890790 2.707947 0.000000 3.794833 5.311715 3.253912 3.007755 2.211820 3.513020 2.916880 4.766627 3.490487 1.103073 4.622040 3.323413 4.009798 2.470067 4.176387 2.791474 2.071706 3.278439 3.818073 5.334141 5.061709 5.376136 4.351540 3.837431 1.787349 0.000000 2.412324 6.100467 4.422798 3.543591 2.178856 4.721335 4.440631 5.849168 2.646327 1.103430 5.440228 3.755494 4.308176 2.559335 5.595028 4.008384 3.773969 4.591498 5.451986 6.619269 6.056903 6.237509 3.694030 2.943555 1.793991 1.784237 0.000000 6.145758 2.129810 2.921596 3.556939 4.351060 2.199180 4.301532 2.816583 5.185529 5.565225 1.110023 4.474786 3.136698 3.912652 2.527059 3.090929 4.815575 5.066616 4.448845 2.983720 3.860868 2.281284 4.727583 5.883063 6.128761 5.483244 6.330544 0.000000 4.477171 2.041961 2.916806 2.849510 3.054345 2.196894 4.332822 3.525605 3.719788 4.395663 1.102495 3.925719 2.442988 2.408598 3.098682 2.528857 4.540969 5.060669 4.854023 4.088798 4.422410 3.116006 3.280265 4.603233 5.128556 4.498343 4.957492 1.794139 0.000000 0.989520 6.746727 5.928500 4.521168 3.308178 6.176254 6.658089 6.960854 2.030410 3.789315 6.101154 4.785048 4.510989 3.512100 7.269809 5.759612 6.382061 6.755485 7.713371 7.948356 7.162890 6.834921 2.401788 2.414151 4.219011 4.745429 3.267029 6.811707 5.137729 0.000000 6.838730 0.991047 4.148260 4.997275 5.235318 2.654074 5.051721 4.617796 6.305788 6.086845 2.022141 6.032577 4.951642 4.416572 2.494919 2.892174 5.139330 6.087151 5.001474 4.464888 5.718364 4.496223 6.077007 7.198140 6.899632 5.661035 6.669669 2.433873 2.873459 7.621917 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H20O2</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="-3.550112"
                                 y3="1.15222"
                                 z3="0.066765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.219201"
                                 y3="2.730032"
                                 z3="-0.522253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.099887"
                                 y3="-0.971058"
                                 z3="0.134239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.325107"
                                 y3="-0.730701"
                                 z3="0.744919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.425076"
                                 y3="-0.029131"
                                 z3="-0.103318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.647673"
                                 y3="0.299866"
                                 z3="-0.588611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.105497"
                                 y3="-2.146514"
                                 z3="-0.883414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.041915"
                                 y3="-1.374681"
                                 z3="1.306431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.57476"
                                 y3="0.369141"
                                 z3="0.845207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.984264"
                                 y3="-0.86971"
                                 z3="-1.2756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.792394"
                                 y3="1.565617"
                                 z3="0.277259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.7145"
                                 y3="-1.714543"
                                 z3="1.085037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.184534"
                                 y3="-0.126774"
                                 z3="1.667771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.023842"
                                 y3="0.918562"
                                 z3="-0.514915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.643243"
                                 y3="0.048419"
                                 z3="-1.016491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.994041"
                                 y3="0.550302"
                                 z3="-1.44704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.559722"
                                 y3="-1.899334"
                                 z3="-1.80902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.640307"
                                 y3="-3.049276"
                                 z3="-0.444779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.144335"
                                 y3="-2.405117"
                                 z3="-1.165736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.077484"
                                 y3="-1.524753"
                                 z3="0.945824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.703351"
                                 y3="-2.323877"
                                 z3="1.763763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.064405"
                                 y3="-0.610804"
                                 z3="2.105254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.173668"
                                 y3="0.977149"
                                 z3="1.685417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.050128"
                                 y3="-0.545939"
                                 z3="1.265784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.243479"
                                 y3="-1.893054"
                                 z3="-0.940475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.261567"
                                 y3="-0.957181"
                                 z3="-2.104351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.896256"
                                 y3="-0.389494"
                                 z3="-1.669581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.500542"
                                 y3="1.397739"
                                 z3="1.115409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.822525"
                                 y3="1.877083"
                                 z3="0.698968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.295529"
                                 y3="1.43001"
                                 z3="0.655268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.07188"
                                 y3="2.505889"
                                 z3="-0.974882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1513777 0.6395308 0.5017173</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= 5671 NPrTT= 27786 LenC2= 5420 LenP2D= 18544.</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= 150 RedAO= T EigKep= 2.43D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31.</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">-504.380914514341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.457807706586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076893192244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.696939971623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239132265037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.704561067115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007621095493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.707981521748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003420454633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708051634875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070113127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708055937540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004302665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708187928666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131991125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188090733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188230368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188273219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188274356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188274450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.708188274455</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">-504.708188274455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-504.708188274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.020565186605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.541948982354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.524712718663e+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=65943043.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88168 IEndB=       88168 NGot=   402653184 MDV=   338431542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431542 LenY=   338408601</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=  11325 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652720 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=65863806.</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= 11325 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 8.94D+01 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 7.32D+00 5.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 1.23D-02 1.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 1.70D-06 1.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 8.90D-11 1.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 3.80D-15 5.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 96 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 104.89 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">115.944 -3.523 102.920 -1.360 0.391 95.800</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">165.937 -4.122 160.963 -3.988 -3.881 156.926</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">PT1242.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:59:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.75414 -18.75119 -9.93838 -9.93556 -9.91601 -9.89711 -9.89092 -9.89084 -9.88275 -9.87902 -9.86930 -0.91930 -0.91605 -0.75177 -0.70750 -0.65536 -0.61763 -0.60620 -0.59965 -0.56228 -0.50546 -0.47798 -0.44645 -0.44170 -0.42550 -0.40360 -0.39650 -0.38915 -0.37299 -0.35655 -0.35460 -0.33536 -0.33380 -0.32680 -0.32095 -0.30566 -0.29902 -0.29460 -0.27898 -0.27664 -0.26456 -0.26140 -0.25911 -0.21304 -0.20945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">0.04064 0.04390 0.06804 0.08839 0.09690 0.10323 0.10495 0.11251 0.12173 0.12277 0.13153 0.14124 0.14897 0.15687 0.15863 0.16647 0.17247 0.17968 0.18066 0.19106 0.19946 0.20555 0.20791 0.21214 0.22333 0.23481 0.23872 0.24377 0.25477 0.26270 0.27874 0.28431 0.29623 0.30387 0.33047 0.34134 0.35475 0.35645 0.37207 0.37663 0.37985 0.39030 0.39938 0.40742 0.42214 0.44423 0.46142 0.46971 0.47650 0.49694 0.50584 0.52934 0.54062 0.56581 0.58323 0.65341 0.66098 0.68007 0.71620 0.73217 0.78574 0.81254 0.85123 0.86701 0.87904 0.89565 0.93583 0.95843 0.97360 0.98581 1.00278 1.01392 1.02228 1.04421 1.05319 1.07161 1.09353 1.09588 1.13390 1.14259 1.16449 1.18580 1.20001 1.21617 1.22367 1.25122 1.27414 1.31527 1.32360 1.38259 1.39348 1.48217 1.66407 1.67588 22.46048 22.52379 22.58392 22.62339 22.64127 22.65220 22.67153 22.70292 22.70582 41.49447 41.49713</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.456698 -0.436376 0.351970 -0.461491 -0.032319 -0.455773 -0.724182 -0.749206 -0.366089 -0.722313 -0.361160 0.196755 0.175937 0.230466 0.181410 0.227047 0.221187 0.207085 0.205314 0.210458 0.213378 0.212140 0.191445 0.183558 0.193006 0.206467 0.260207 0.198320 0.227440 0.343625 0.328390</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.113073 -0.107986 0.351970 -0.088799 0.198147 -0.047315 -0.090595 -0.113229 0.008915 -0.062633 0.064600</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">2.14273803e-01 -8.88927728e-01 7.16908963e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.15943700e+02 -3.52282224e+00 1.02919866e+02 -1.35954371e+00 3.90886548e-01 9.58000124e+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">-19.9034 -14.8579 -0.0003 0.0001 0.0006 2.6882 20.7884 53.6378 91.9605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-6.2070 53.4095 91.9191 107.8502 134.8477 153.6895 175.5211 186.7272 225.2480 240.7308 249.0913 269.0306 284.4070 298.8252 311.6094 329.4293 352.3561 393.7075 419.0208 469.7166 488.4467 537.7045 762.6582 785.5932 826.6754 868.5520 894.8386 921.5974 926.2507 928.5748 955.1882 955.5514 984.6233 987.7794 1020.7115 1054.8752 1084.4535 1091.2755 1123.8565 1138.7992 1170.0864 1180.1775 1219.2990 1231.5166 1246.0952 1266.0558 1285.1317 1303.3562 1310.2146 1340.3062 1348.1987 1364.6593 1370.8843 1380.4230 1387.0997 1394.6594 1410.8212 1456.1294 1457.5655 1461.8445 1470.1364 1474.2955 1476.6889 1479.4621 1484.5567 1489.2159 1498.6035 2920.1071 2938.9801 2950.7737 2962.7613 2967.9096 2972.1412 2974.7437 2977.9022 2985.2388 3009.3891 3023.9217 3057.3454 3063.3701 3066.9032 3074.9211 3078.9176 3089.6072 3097.8269 3554.2359 3574.5875</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">2.5680 5.5998 2.5312 2.2681 2.3863 2.4005 1.3188 2.0529 1.2117 1.0993 1.3922 2.7827 1.6172 2.1637 1.7085 2.5169 1.9937 2.8982 1.8974 2.5714 2.3708 2.7272 3.5513 1.2182 2.5813 1.6417 2.1746 1.3646 1.9194 1.3873 2.9201 1.9716 2.4785 1.8603 1.4950 2.8341 2.0514 1.6368 1.2425 1.8257 1.8939 1.6571 1.2709 1.7799 1.8645 1.3873 1.4964 1.1818 1.2410 1.4045 1.4191 1.3230 1.2189 1.2441 1.2502 1.2170 1.3464 1.0662 1.0641 1.0688 1.0663 1.0748 1.0569 1.0590 1.0773 1.0611 1.0530 1.0550 1.0593 1.0645 1.0588 1.0447 1.0982 1.0398 1.0403 1.0953 1.0915 1.0926 1.0994 1.0983 1.0990 1.0963 1.0965 1.0993 1.0965 1.0661 1.0666</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.50" size="3">-0.000041687 0.000007034 -0.000015795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000040298 0.000044356 0.000092165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000013010 -0.000039619 0.000030323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000040342 -0.000051660 0.000005839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000077044 -0.000029156 0.000074413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000039324 -0.000066389 0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000067515 -0.000027208 -0.000019428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000033766 -0.000021466 0.000083776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000041433 0.000018939 0.000102325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000044614 0.000083575 0.000049990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000039284 0.000011824 -0.000010118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000024716 0.000008267 0.000007763</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.413241"
                        y3="2.55041"
                        z3="0.540137"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.012373"
                        y3="-1.050732"
                        z3="-0.131617"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.387763"
                        y3="-0.698748"
                        z3="-0.745651"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.432682"
                        y3="0.083458"
                        z3="0.10166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.654783"
                        y3="0.171698"
                        z3="0.596944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.923612"
                        y3="-2.226143"
                        z3="0.882227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.923951"
                        y3="-1.522665"
                        z3="-1.302371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.545029"
                        y3="0.572547"
                        z3="-0.848903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.059056"
                        y3="-0.714749"
                        z3="1.269577"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.899945"
                        y3="1.425016"
                        z3="-0.264388"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.851201"
                        y3="-1.648399"
                        z3="-1.090091"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.197877"
                        y3="-0.104765"
                        z3="-1.666125"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.960466"
                        y3="0.995935"
                        z3="0.517496"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.626505"
                        y3="-0.157489"
                        z3="1.026896"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.019839"
                        y3="0.469485"
                        z3="1.454279"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.395736"
                        y3="-1.940169"
                        z3="1.807041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.391202"
                        y3="-3.088783"
                        z3="0.439313"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.938375"
                        y3="-2.565381"
                        z3="1.166725"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.943624"
                        y3="-1.753683"
                        z3="-0.939246"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.514244"
                        y3="-2.441364"
                        z3="-1.763764"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.008123"
                        y3="-0.760431"
                        z3="-2.098641"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.095354"
                        y3="1.150145"
                        z3="-1.685966"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.088598"
                        y3="-0.30164"
                        z3="-1.273828"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.395789"
                        y3="-1.713894"
                        z3="0.93038"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.347931"
                        y3="-0.8605"
                        z3="2.100136"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9323"
                        y3="-0.16644"
                        z3="1.662464"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.595578"
                        y3="1.205249"
                        z3="-1.101017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.958481"
                        y3="1.812029"
                        z3="-0.687899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.178942"
                        y3="1.763095"
                        z3="-0.660521"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.244542"
                        y3="2.259452"
                        z3="0.994512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20O2/c1-8(7-11)6-9(2,3)4-5-10/h8,10-11H,4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,7,8,6,11,4,9,5,3,2,1/E:(2,3)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s1s5;s5;s2s6;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
