<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="2.6157" y3="0.6341" z3="0.5832"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2104"
                        y3="-1.0061"
                        z3="-0.9372"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6612"
                        y3="-0.4242"
                        z3="-0.1414"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9609"
                        y3="-0.7234"
                        z3="0.6372"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6565"
                        y3="0.9531"
                        z3="-0.8392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5645"
                        y3="-0.5695"
                        z3="0.7791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2182"
                        y3="-0.6573"
                        z3="-0.2187"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7592"
                        y3="2.1516"
                        z3="0.0945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8655"
                        y3="-0.3582"
                        z3="0.0425"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.5738"
                        y3="-1.1786"
                        z3="-0.9359"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.8891"
                        y3="-1.7331"
                        z3="1.0610"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.0660"
                        y3="-0.0403"
                        z3="1.4878"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2498"
                        y3="1.0626"
                        z3="-1.4466"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4837"
                        y3="0.9995"
                        z3="-1.5572"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5033"
                        y3="0.1244"
                        z3="1.6252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6014"
                        y3="-1.5760"
                        z3="1.2133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1247"
                        y3="-1.2917"
                        z3="-1.1056"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4325"
                        y3="0.3655"
                        z3="-0.5413"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0812"
                        y3="-1.0065"
                        z3="0.3575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6774"
                        y3="2.1234"
                        z3="0.6879"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7762"
                        y3="3.0760"
                        z3="-0.4925"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0941"
                        y3="2.2138"
                        z3="0.7749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4567"
                        y3="0.7644"
                        z3="0.0953"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29567.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=000134460.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 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="23">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 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="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 23 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3564 0.981 1.2241 1.5443 1.544 1.5397 1.0991 1.5224 1.0974 1.096 1.5227 1.0965 1.0963 1.5099 1.096 1.0968 1.0944 1.0937 1.0949 1.0936 1.0952 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">111.9053 113.781 110.5032 107.361 110.6062 106.5794 107.7029 113.7775 108.536 110.563 108.1255 109.2729 106.2615 115.1361 109.9959 109.3564 108.4701 108.5042 104.87 112.3989 110.9367 110.4906 109.6416 107.0115 106.0976 111.092 111.6084 109.9528 108.6509 107.9954 107.4014 111.6562 109.6782 111.9498 107.4314 108.61 107.3201 123.394 112.6107 123.9953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">2 6 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">0.0558 -179.8203 57.2614 177.6778 -66.1404 -177.6115 -57.1951 58.9868 -60.4144 60.002 176.1838 62.3307 -174.772 -60.1087 -62.7415 60.1558 174.8191 -179.5431 -56.6458 58.0176 176.9409 -59.9009 57.48 -56.1501 67.0081 -175.611 59.955 -176.8867 -59.5059 53.0491 -68.3806 172.5408 -67.5979 170.9724 51.8938 177.1505 55.7207 -63.3579 -59.4607 -178.4276 62.5593 176.8316 57.8647 -61.1484 63.4344 -55.5324 -174.5455 122.8569 -57.0183 -1.0242 179.1006 -115.6739 64.4509</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3294 LenP2D= 11829.</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= 118 RedAO= T EigKep= 3.00D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 16 out of a maximum of 125</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="63">0.00051 0.00213 0.00259 0.00322 0.00430 0.00454 0.02306 0.03233 0.03319 0.03392 0.03684 0.04178 0.04608 0.04798 0.04806 0.05060 0.05136 0.05424 0.05492 0.05595 0.05614 0.08679 0.08859 0.09428 0.12159 0.12409 0.12562 0.14448 0.15946 0.15967 0.16001 0.16013 0.16026 0.16222 0.17171 0.17476 0.20061 0.21975 0.22259 0.23000 0.24149 0.28120 0.28457 0.29793 0.30144 0.30957 0.33301 0.33797 0.33834 0.33999 0.34104 0.34156 0.34206 0.34243 0.34262 0.34312 0.34355 0.34413 0.34521 0.35608 0.37813 0.50835 0.76557</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53863300D-08.</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">0.00228285 0.00000367 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000259 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.65801 1.88285 2.36402 2.93576 2.94221 2.92914 2.09742 2.91764 2.09706 2.09560 2.92188 2.09254 2.09204 2.86488 2.08696 2.09777 2.09084 2.08813 2.08909 2.08928 2.08890 2.08999 1.90111 1.98262 1.90936 1.88190 1.95414 1.86171 1.86863 1.99168 1.89009 1.91595 1.89871 1.91140 1.85053 2.01689 1.89071 1.89254 1.91163 1.90042 1.84382 1.98337 1.95523 1.91468 1.89721 1.85895 1.84704 1.93650 1.95154 1.93581 1.87973 1.88138 1.87593 1.95079 1.92594 1.95742 1.87504 1.88058 1.87019 2.11878 1.94060 2.22354 -0.01891 3.09966 1.01390 3.13112 -1.13911 -3.07173 -0.95451 1.05844 -1.04531 1.07191 3.08486 1.01855 -3.11294 -1.11986 -1.15505 0.99664 2.98972 3.08939 -1.04210 0.95098 2.90684 -1.21760 0.82825 -1.16256 0.99618 3.04204 0.87201 3.03075 -1.20659 0.95294 -1.14603 3.04348 -1.15950 3.02472 0.93104 3.10841 1.00945 -1.08423 -1.06288 3.13491 1.05130 3.07967 0.99428 -1.08933 1.07133 -1.01406 -3.09767 2.76775 -0.39858 0.57776 -2.58857 -1.40528 1.71157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00007 0.00001 0.00000 0.00004 0.00005 -0.00015 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00001 -0.00001 -0.00002 0.00007 -0.00006 0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00008 -0.00010 0.00003 0.00032 0.00012 0.00015 -0.00019 -0.00019 -0.00028 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00001 -0.00003 -0.00003 -0.00006 -0.00015 0.00020 -0.00009 -0.00044 -0.00011 -0.00010 -0.00010 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00116 -0.00104 -0.00103 -0.00120 -0.00109 -0.00107 -0.00121 -0.00110 -0.00109 -0.00107 -0.00097 -0.00115 -0.00102 -0.00092 -0.00110 -0.00105 -0.00095 -0.00113 0.00007 0.00009 0.00009 0.00004 0.00006 0.00006 0.00007 0.00009 0.00009 -0.00038 -0.00039 -0.00039 -0.00044 -0.00045 -0.00045 -0.00047 -0.00048 -0.00048 0.00521 0.00482 0.00497 0.00458 0.00547 0.00508</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00008 0.00002 0.00005 0.00006 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00021 -0.00022 -0.00020 -0.00017 -0.00019 -0.00016 -0.00017 -0.00018 -0.00016 -0.00028 -0.00023 -0.00024 -0.00036 -0.00030 -0.00031 -0.00029 -0.00024 -0.00025 -0.00015 -0.00012 -0.00013 -0.00012 -0.00008 -0.00009 -0.00018 -0.00015 -0.00016 -0.00010 -0.00008 -0.00011 -0.00010 -0.00008 -0.00011 -0.00009 -0.00007 -0.00010 0.00042 0.00045 0.00043 0.00035 0.00038 0.00036 0.00039 0.00042 0.00041 -0.00024 -0.00022 -0.00026 -0.00024 -0.00023 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00004 0.00000 0.00001 0.00001 0.00005 -0.00012 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00000 0.00005 0.00000 0.00006 -0.00010 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00009 -0.00014 0.00001 0.00025 0.00014 0.00020 -0.00013 -0.00020 -0.00032 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00008 0.00000 -0.00003 -0.00003 -0.00004 -0.00015 0.00019 -0.00012 -0.00046 -0.00032 -0.00032 -0.00030 -0.00019 -0.00020 -0.00018 -0.00019 -0.00020 -0.00018 -0.00144 -0.00127 -0.00127 -0.00156 -0.00139 -0.00139 -0.00151 -0.00134 -0.00133 -0.00122 -0.00109 -0.00127 -0.00113 -0.00101 -0.00119 -0.00123 -0.00110 -0.00128 -0.00003 0.00001 -0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00006 0.00004 -0.00009 -0.00007 -0.00008 -0.00008 -0.00005 -0.00007 0.00497 0.00460 0.00471 0.00433 0.00524 0.00487</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.65805 1.88285 2.36403 2.93577 2.94226 2.92902 2.09741 2.91762 2.09707 2.09560 2.92187 2.09252 2.09203 2.86490 2.08698 2.09781 2.09084 2.08813 2.08909 2.08929 2.08889 2.09000 1.90102 1.98262 1.90941 1.88190 1.95420 1.86161 1.86861 1.99167 1.89013 1.91597 1.89869 1.91138 1.85052 2.01694 1.89072 1.89251 1.91172 1.90028 1.84383 1.98362 1.95537 1.91488 1.89708 1.85876 1.84672 1.93647 1.95152 1.93582 1.87972 1.88140 1.87595 1.95077 1.92593 1.95751 1.87504 1.88055 1.87017 2.11873 1.94045 2.22373 -0.01903 3.09920 1.01359 3.13080 -1.13941 -3.07193 -0.95471 1.05826 -1.04551 1.07171 3.08468 1.01711 -3.11421 -1.12113 -1.15661 0.99525 2.98833 3.08789 -1.04343 0.94965 2.90562 -1.21869 0.82698 -1.16369 0.99518 3.04085 0.87077 3.02964 -1.20787 0.95291 -1.14602 3.04347 -1.15956 3.02469 0.93100 3.10839 1.00946 -1.08423 -1.06285 3.13497 1.05134 3.07958 0.99421 -1.08941 1.07126 -1.01411 -3.09774 2.77272 -0.39399 0.58246 -2.58424 -1.40005 1.71644</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">0.000021 0.000006 0.013138 0.002283</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.004136e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">9 23 9 4 5 6 10 7 11 12 8 13 14 9 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4066 0.9964 1.251 1.5535 1.5569 1.55 1.1099 1.544 1.1097 1.1089 1.5462 1.1073 1.1071 1.516 1.1044 1.1101 1.1064 1.105 1.1055 1.1056 1.1054 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">9 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 3 3 3 9 9 15 4 4 4 17 17 18 5 5 5 20 20 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">108.9258 113.5957 109.3981 107.8247 111.9641 106.6682 107.0649 114.1146 108.2943 109.7761 108.788 109.515 106.0275 115.5594 108.3295 108.4344 109.5282 108.8862 105.643 113.639 112.0264 109.7028 108.702 106.5102 105.8275 110.9531 111.8147 110.9135 107.7003 107.7951 107.4831 111.7719 110.3484 112.1521 107.4319 107.7494 107.1542 121.397 111.1881 127.3997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">23 23 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">2 6 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-1.0835 177.5974 58.0923 179.4 -65.2662 -175.9974 -54.6897 60.6441 -59.892 61.4157 176.7495 58.3585 -178.3585 -64.1633 -66.1797 57.1033 171.2984 177.0091 -59.7078 54.4873 166.5498 -69.7635 47.4553 -66.6097 57.0771 174.2959 49.9622 173.649 -69.1322 54.5993 -65.6626 174.3786 -66.4347 173.3034 53.3447 178.099 57.8371 -62.1217 -60.8986 179.6174 60.2351 176.4522 56.9682 -62.4141 61.3828 -58.1012 -177.4835 158.5802 -22.8372 33.1031 -148.3142 -80.5168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="2.6157" y3="0.6341" z3="0.5832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2104"
                                 y3="-1.0061"
                                 z3="-0.9372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6612"
                                 y3="-0.4242"
                                 z3="-0.1414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9609"
                                 y3="-0.7234"
                                 z3="0.6372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.6565"
                                 y3="0.9531"
                                 z3="-0.8392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5645"
                                 y3="-0.5695"
                                 z3="0.7791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2182"
                                 y3="-0.6573"
                                 z3="-0.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7592"
                                 y3="2.1516"
                                 z3="0.0945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8655"
                                 y3="-0.3582"
                                 z3="0.0425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.5738"
                                 y3="-1.1786"
                                 z3="-0.9359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.8891"
                                 y3="-1.7331"
                                 z3="1.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.0660"
                                 y3="-0.0403"
                                 z3="1.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2498"
                                 y3="1.0626"
                                 z3="-1.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4837"
                                 y3="0.9995"
                                 z3="-1.5572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5033"
                                 y3="0.1244"
                                 z3="1.6252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6014"
                                 y3="-1.5760"
                                 z3="1.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.1247"
                                 y3="-1.2917"
                                 z3="-1.1056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.4325"
                                 y3="0.3655"
                                 z3="-0.5413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0812"
                                 y3="-1.0065"
                                 z3="0.3575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6774"
                                 y3="2.1234"
                                 z3="0.6879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7762"
                                 y3="3.0760"
                                 z3="-0.4925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0941"
                                 y3="2.2138"
                                 z3="0.7749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4567"
                                 y3="0.7644"
                                 z3="0.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5710476 0.9310334 0.8079003</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.88828 -9.88398 -9.87764 -9.87374 -1.03541 -0.94770 -0.75130 -0.68422 -0.67485 -0.61072 -0.56438 -0.55193 -0.48663 -0.44459 -0.43681 -0.41962 -0.41182 -0.38548 -0.37635 -0.36071 -0.35207 -0.33887 -0.33396 -0.31983 -0.30534 -0.30183 -0.27876 -0.27769 -0.27261 -0.27012 -0.22866</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.03823 0.03954 0.08388 0.09391 0.10593 0.10928 0.13534 0.13719 0.14354 0.15618 0.16134 0.16604 0.17378 0.17553 0.18157 0.18705 0.19857 0.21106 0.22264 0.22998 0.23767 0.25047 0.26589 0.27201 0.29516 0.31364 0.31426 0.32284 0.33490 0.34360 0.35343 0.37526 0.41625 0.42794 0.44412 0.44972 0.46361 0.48889 0.50490 0.51350 0.51845 0.54698 0.55772 0.58164 0.59963 0.68736 0.72334 0.74572 0.79478 0.83282 0.85305 0.87649 0.91651 0.92606 0.99080 0.99466 1.02106 1.04500 1.07109 1.07994 1.08668 1.11565 1.12406 1.15346 1.17008 1.17914 1.20998 1.27700 1.32105 1.35965 1.45475 1.63936 1.69847 22.40564 22.51939 22.58577 22.63261 22.66432 22.68177 22.68639 41.46140 41.54180</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-18.81297 -18.75883 -10.03246 -9.90321 -9.90163 -9.88828 -9.88398 -9.87764 -9.87374 -1.03541 -0.94770 -0.75130 -0.68422 -0.67485 -0.61072 -0.56438 -0.55193 -0.48663 -0.44459 -0.43681 -0.41962 -0.41182 -0.38548 -0.37635 -0.36071 -0.35207 -0.33887 -0.33396 -0.31983 -0.30534 -0.30183 -0.27876 -0.27769 -0.27261 -0.27012 -0.22866 -0.03823 0.03954 0.08388 0.09391 0.10593 0.10928 0.13534 0.13719 0.14354 0.15618 0.16134 0.16604 0.17378 0.17553 0.18157 0.18705 0.19857 0.21106 0.22264 0.22998 0.23767 0.25047 0.26589 0.27201 0.29516 0.31364 0.31426 0.32284 0.33490 0.34360 0.35343 0.37526 0.41625 0.42794 0.44412 0.44972 0.46361 0.48889 0.50490 0.51350 0.51845 0.54698 0.55772 0.58164 0.59963 0.68736 0.72334 0.74572 0.79478 0.83282 0.85305 0.87649 0.91651 0.92606 0.99080 0.99466 1.02106 1.04500 1.07109 1.07994 1.08668 1.11565 1.12406 1.15346 1.17008 1.17914 1.20998 1.27700 1.32105 1.35965 1.45475 1.63936 1.69847 22.40564 22.51939 22.58577 22.63261 22.66432 22.68177 22.68639 41.46140 41.54180</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">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  H  1S|2S|11  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.13231 0.85941 0.95431 0.86261 1.07135 1.17459 1.22908 0.27119 0.39303 0.44709 1.13248 0.85921 0.97438 0.83580 1.23480 1.11173 1.05422 0.40907 0.35405 0.25678 1.17433 0.81415 0.72633 0.55975 0.84371 0.89411 0.87995 0.01243 0.04479 0.04404 1.17426 0.81423 0.72468 0.61357 0.86026 0.92225 0.89148 0.05479 0.20204 0.14744 1.17425 0.81423 0.72255 0.63954 0.93087 0.85523 0.89224 0.19076 0.05278 0.16133 1.17421 0.81414 0.72771 0.64871 0.85390 0.94622 0.90528 0.07464 0.23308 0.14846 1.17421 0.81434 0.72539 0.67850 0.89080 0.92673 0.90863 0.16448 0.23846 0.19644 1.17419 0.81437 0.72448 0.67773 0.92811 0.89316 0.90914 0.24630 0.16809 0.19118 1.17461 0.81386 0.81122 0.22112 0.87173 0.75987 0.82315 0.12952 0.12132 0.12141 0.51935 0.25071 0.51918 0.27822 0.51952 0.27322 0.52063 0.25531 0.52044 0.26030 0.51358 0.24823 0.51184 0.25150 0.51511 0.26708 0.51681 0.26015 0.51526 0.26615 0.51711 0.26159 0.51514 0.26792 0.51640 0.24612 0.47911 0.14529</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5335 0.9618 1.0505</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5209</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.2587 -57.6406 -58.9832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7362 1.6267 -4.0936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0354 -1.3464 -2.6890 4.7362 1.6267 -4.0936</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2005 -8.8857 -0.6755 5.2464 12.8799 3.7925 0.7877 -1.6188 0.7046 -8.0500</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1166.7778 -459.5467 -224.0063 48.8553 -7.1732 -2.9321 -7.2406 -1.2991 3.1325 -296.5998 -275.2202 -113.1047 -19.1235 4.5976 0.1068</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="2.983507"
                                 y3="0.002491"
                                 z3="0.833125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.120021"
                                 y3="-0.693263"
                                 z3="-1.203309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.635124"
                                 y3="-0.329328"
                                 z3="-0.166813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.904015"
                                 y3="-0.707178"
                                 z3="0.645978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.735805"
                                 y3="1.055385"
                                 z3="-0.871459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.610838"
                                 y3="-0.423861"
                                 z3="0.750383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.20126"
                                 y3="-0.743574"
                                 z3="-0.190451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.991487"
                                 y3="2.261614"
                                 z3="0.061468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.92516"
                                 y3="-0.393189"
                                 z3="-0.004579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.507456"
                                 y3="-1.086043"
                                 z3="-0.968671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.74258"
                                 y3="-1.707339"
                                 z3="1.098848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.029644"
                                 y3="-0.003752"
                                 z3="1.494013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.196176"
                                 y3="1.222527"
                                 z3="-1.445609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.54575"
                                 y3="1.006858"
                                 z3="-1.624598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.623284"
                                 y3="0.372436"
                                 z3="1.515494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.591211"
                                 y3="-1.381914"
                                 z3="1.310787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.09022"
                                 y3="-1.413656"
                                 z3="-1.063854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.474515"
                                 y3="0.258244"
                                 z3="-0.568202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.049992"
                                 y3="-1.113644"
                                 z3="0.413561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.94774"
                                 y3="2.16232"
                                 z3="0.607426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.040549"
                                 y3="3.197407"
                                 z3="-0.524863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.187283"
                                 y3="2.387569"
                                 z3="0.810179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.834022"
                                 y3="-0.02661"
                                 z3="0.314947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.318781 0.000000 3.768881 2.966074 0.000000 4.942320 4.428648 1.553539 0.000000 4.224627 3.365061 1.556950 2.602683 0.000000 2.412090 2.483370 1.550034 2.532914 2.575265 0.000000 6.313134 5.417051 2.599464 1.543950 3.127059 3.939477 0.000000 4.636773 4.473527 2.625279 3.160394 1.546194 3.202159 3.738679 0.000000 1.406559 1.250988 2.566213 3.896715 3.151282 1.516031 5.141741 3.944511 0.000000 4.076542 2.667014 1.109906 2.168180 2.155761 2.155044 2.824800 3.535856 2.706869 0.000000 5.032894 4.609551 2.174229 1.109718 3.539541 2.703205 2.172299 4.170478 4.049303 2.487202 0.000000 5.056530 4.997069 2.192950 1.108943 2.896766 2.775180 2.181155 2.874342 4.247106 3.090829 1.772222 0.000000 3.801359 2.725828 2.175921 3.536849 1.107327 2.775774 4.121110 2.182092 2.770648 2.460094 4.337874 3.885797 0.000000 5.250078 4.062729 2.177101 2.867366 1.107061 3.512601 2.803837 2.173578 4.078211 2.426629 3.850034 3.313793 1.764329 0.000000 2.484580 3.281436 2.214999 2.882511 2.830386 1.104372 4.333921 2.879352 2.142821 3.094642 3.177479 2.679554 3.110178 3.868770 0.000000 2.804963 3.021950 2.189780 2.668968 3.530382 1.110092 4.128442 4.164256 2.118297 2.547654 2.365882 2.966780 3.812727 4.346185 1.766544 0.000000 6.518755 5.261656 2.829832 2.197662 3.417083 4.238984 1.106424 4.379343 5.226610 2.605199 2.565085 3.107304 4.230319 2.925528 4.861407 4.380966 0.000000 6.613258 5.710303 2.927200 2.207429 2.868438 4.346728 1.104990 3.251986 5.467954 3.281909 3.105185 2.531605 3.895338 2.323044 4.598564 4.769785 1.785666 0.000000 7.133856 6.392187 3.551523 2.196463 4.164109 4.723621 1.105499 4.568457 6.032938 3.802748 2.479162 2.545789 5.190776 3.862881 5.026153 4.734739 1.787155 1.782444 0.000000 5.388227 5.289593 2.920739 2.870091 2.209342 3.640754 3.263762 1.105599 4.680227 3.887205 3.906130 2.341925 3.113605 2.545313 3.261661 4.416173 4.109264 2.708995 3.897306 0.000000 5.314569 5.058340 3.567973 4.166801 2.191177 4.179344 4.506865 1.105396 4.685990 4.339251 5.214002 3.911725 2.505477 2.502629 3.861587 5.196387 5.074798 3.816380 5.340651 1.782268 0.000000 3.967749 4.343882 2.921746 3.542822 2.214384 2.923133 4.459750 1.105973 3.585925 3.915711 4.389823 3.095213 2.567672 3.111259 2.283691 3.881451 5.136960 4.152091 5.228415 1.786352 1.779392 0.000000 0.996359 2.384812 4.505218 5.787730 4.843716 3.276634 7.089757 5.346565 1.969830 4.649570 5.876890 5.981079 4.230109 5.811354 3.450998 3.652995 7.195145 7.367212 7.959212 6.189162 5.904321 4.716398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4795504 0.8505434 0.7716465</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3285 LenP2D= 11704.</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= 118 RedAO= T EigKep= 3.42D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-424.740308523127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.847314797617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107006274490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.941656431439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094341633823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.163147134279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.778509297160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.961681707682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.798534573402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.047347411618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085665703936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049328271068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001980859450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049490384893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162113826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049504467945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014083051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447011188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057456757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049446812980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447151274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000338294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447186014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447195636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447195898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447195915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049447195911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.049447196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.234343670770e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.953208752862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.241390667832e+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=25705645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61784 IEndB=       61784 NGot=   939524096 MDV=   914811582</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811582 LenY=   914797217</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=   7021 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">-2.09905211e-01 3.78387370e-01 4.13292916e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 6 6 6 6 6 6 6 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">0.008132211 0.023715483 0.020317628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016668274 -0.021494266 -0.036644314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560812 0.001812075 -0.002692177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828738 -0.000651148 -0.000818327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003249049 -0.001178073 -0.002011360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520417 0.002895156 0.008301237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003749359 0.000588120 0.000675168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663982 0.004910257 0.000900926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029873447 -0.005050704 0.018235591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438843 -0.005484916 -0.004460131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002405729 -0.006636618 0.003877643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574792 0.005014233 0.006316827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006817899 -0.002102495 -0.003878689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005607058 -0.001583136 -0.004507007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000448901 0.004108212 0.002871379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383575 -0.007578250 0.000725976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077303 -0.003573034 -0.006578438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001896544 0.006090046 -0.003644591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006595568 -0.002197078 0.002351400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005886740 0.000456192 0.004987597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254801 0.006664026 -0.002442379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005207231 0.000674348 0.005154111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010653003 0.000601569 -0.007038069</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036644314</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008878819</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">-425.054405466510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055350606663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000945140153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055354349178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003742515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055355951428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001602250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466543703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110592276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466325308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466692655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466746510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466756907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466757347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466757387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055466757394</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">-425.055466757</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">4.228960791288e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.933587746155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.146925972418e+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=25703462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61784 IEndB=       61784 NGot=   939524096 MDV=   914811582</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811582 LenY=   914797217</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=   7021 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="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-18.810032 -18.767234 -10.037948 -9.913637 -9.903997 -9.892983 -9.887665 -9.882360 -9.881181 -1.015595 -0.935300 -0.746274 -0.681256 -0.669460 -0.606122 -0.558534 -0.541975 -0.482075 -0.445082 -0.433036 -0.413402 -0.409470 -0.386786 -0.370654 -0.356126 -0.352319 -0.335901 -0.334814 -0.318790 -0.306242 -0.301698 -0.278861 -0.275898 -0.271815 -0.270016 -0.233010 -0.051524 0.038607 0.075415 0.090194 0.099456 0.107573 0.130591 0.136680 0.142956 0.148222 0.152866 0.159724 0.164150 0.166809 0.178594 0.180922 0.194076 0.205423 0.214141 0.221338 0.233534 0.238274 0.257941 0.266692 0.287054 0.307427 0.316095 0.318029 0.331324 0.339296 0.343228 0.376960 0.396985 0.412288 0.425550 0.436710 0.455087 0.488156 0.492000 0.499298 0.513235 0.542613 0.557154 0.572968 0.605283 0.654621 0.712731 0.737850 0.801649 0.809507 0.857578 0.875888 0.900956 0.916711 0.958505 0.980620 1.006632 1.040846 1.050671 1.059144 1.076977 1.107447 1.110962 1.137220 1.165982 1.183266 1.204735 1.271887 1.330424 1.356539 1.441011 1.576397 1.700893 22.384494 22.503965 22.581034 22.625149 22.658496 22.672224 22.677030 41.452268 41.534993</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1324.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T22:05:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.394955 -0.222517 0.006397 -0.405000 -0.433771 -0.526353 -0.717981 -0.726746 0.152204 0.229940 0.202601 0.207258 0.224055 0.219253 0.238191 0.236656 0.217808 0.223037 0.218591 0.221297 0.216944 0.237482 0.375607</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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                                rows="118">1.13239 0.85935 0.95575 0.89011 0.99629 1.25120 1.19196 0.21292 0.50340 0.42356 1.13254 0.85916 0.97735 0.85212 1.29519 1.02727 1.05264 0.44567 0.37070 0.22350 1.17436 0.81416 0.72398 0.57070 0.83974 0.88809 0.87666 0.00956 0.05674 0.02434 1.17430 0.81424 0.72247 0.63529 0.85586 0.91246 0.88321 0.05725 0.18874 0.15181 1.17429 0.81426 0.72137 0.64867 0.92729 0.84350 0.88431 0.19558 0.05407 0.15682 1.17424 0.81414 0.72608 0.66098 0.85101 0.93513 0.90249 0.07534 0.23502 0.15350 1.17425 0.81436 0.72362 0.69149 0.88192 0.91934 0.90184 0.16517 0.23870 0.20107 1.17425 0.81440 0.72338 0.68781 0.91526 0.88794 0.90054 0.23811 0.17708 0.19673 1.17473 0.81391 0.81159 0.25246 0.86511 0.70402 0.83712 0.10486 0.18093 0.08694 0.51391 0.26447 0.51453 0.29208 0.51462 0.28327 0.51400 0.25948 0.51569 0.27371 0.50803 0.24114 0.50508 0.24721 0.51048 0.27478 0.51224 0.26634 0.51096 0.27346 0.51238 0.26662 0.51070 0.27028 0.51236 0.27248 0.47359 0.15201</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.416920 -0.236133 0.021645 -0.395644 -0.420158 -0.527943 -0.711777 -0.715493 0.168323 0.221619 0.193388 0.202116 0.226514 0.210600 0.250832 0.247709 0.214738 0.221417 0.215574 0.220996 0.219022 0.215168 0.374407</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">-1.86643193e-01 9.98065542e-02 5.04416164e-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">-0.4744 0.2537 1.2821</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3904</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.6200 -56.2869 -61.2453</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2926 1.5915 -2.6013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7641 0.0971 -4.8612 1.2926 1.5915 -2.6013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.4711 -10.4809 2.0961 6.7290 -0.3148 1.9114 -5.5633 -0.7097 0.8307 -4.2176</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1180.6591 -452.1821 -262.6320 28.7501 -19.4696 23.1598 4.2511 -10.3285 11.4763 -312.2988 -310.0321 -116.1969 -7.7666 0.5682 13.6995</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">-425.0554668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.474E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.041E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.541977,0.0722011,-3.614178,0.9609978,1.1832213,-1.9339673</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1866432 0.0998066 0.5044162</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="2.98350694"
                        y3="0.00249123"
                        z3="0.8331245">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003899 0.000012654 0.000018275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016882 -0.000007079 0.000002172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010681 -0.000020998 0.000010928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006792 0.000003272 -0.000005963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010703 -0.000003019 -0.000008305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012113 0.000033212 -0.000008221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000848 -0.000007997 0.000003136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010368 -0.000001713 -0.000022561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005311 0.000025495 0.000016904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009493 0.000001602 0.000009820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002277 0.000000269 0.000007593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007626 0.000001760 -0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001301 -0.000003284 -0.000002660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007556 -0.000004460 -0.000002331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004693 -0.000008515 0.000002096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007263 0.000001970 0.000020869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011518 -0.000012557 -0.000001001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001689 -0.000011565 -0.000007078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001896 -0.000007171 -0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010013 -0.000001376 -0.000012752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008848 -0.000005009 -0.000014934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009692 0.000011494 -0.000012516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001889 0.000003017 0.000012042</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.12002097"
                        y3="-0.69326283"
                        z3="-1.20330911"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6351237"
                        y3="-0.32932788"
                        z3="-0.16681311"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9040148"
                        y3="-0.70717843"
                        z3="0.64597756"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73580477"
                        y3="1.05538511"
                        z3="-0.87145903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61083812"
                        y3="-0.42386077"
                        z3="0.75038342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.20126016"
                        y3="-0.74357376"
                        z3="-0.19045111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99148665"
                        y3="2.26161426"
                        z3="0.06146841"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92515957"
                        y3="-0.39318894"
                        z3="-0.0045786"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.50745567"
                        y3="-1.08604262"
                        z3="-0.96867101"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.74257968"
                        y3="-1.70733909"
                        z3="1.09884763"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.02964445"
                        y3="-0.00375232"
                        z3="1.49401309"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.196176"
                        y3="1.22252688"
                        z3="-1.44560892"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.5457497"
                        y3="1.00685811"
                        z3="-1.62459802"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.62328446"
                        y3="0.37243649"
                        z3="1.51549396"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.59121108"
                        y3="-1.38191392"
                        z3="1.31078737"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09022008"
                        y3="-1.41365647"
                        z3="-1.06385424"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.47451547"
                        y3="0.25824359"
                        z3="-0.56820203"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0499923"
                        y3="-1.11364439"
                        z3="0.41356052"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9477396"
                        y3="2.16232012"
                        z3="0.60742599"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.04054907"
                        y3="3.19740719"
                        z3="-0.52486282"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.187283"
                        y3="2.38756865"
                        z3="0.81017875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.83402197"
                        y3="-0.0266102"
                        z3="0.31494681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14O2)]</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="2.98351"
                        y3="0.00249"
                        z3="0.83313"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.12002"
                        y3="-0.69326"
                        z3="-1.20331"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.63512"
                        y3="-0.32933"
                        z3="-0.16681"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.90402"
                        y3="-0.70718"
                        z3="0.64598"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73581"
                        y3="1.05539"
                        z3="-0.87146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61084"
                        y3="-0.42386"
                        z3="0.75038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.20126"
                        y3="-0.74357"
                        z3="-0.19045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.99149"
                        y3="2.26161"
                        z3="0.06147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92516"
                        y3="-0.39319"
                        z3="-0.00458"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.50746"
                        y3="-1.08604"
                        z3="-0.96867"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.74258"
                        y3="-1.70734"
                        z3="1.09885"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.02964"
                        y3="-0.00375"
                        z3="1.49401"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.19618"
                        y3="1.22253"
                        z3="-1.44561"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.54575"
                        y3="1.00686"
                        z3="-1.6246"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.62328"
                        y3="0.37244"
                        z3="1.51549"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.59121"
                        y3="-1.38191"
                        z3="1.31079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09022"
                        y3="-1.41366"
                        z3="-1.06385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.47452"
                        y3="0.25824"
                        z3="-0.5682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.04999"
                        y3="-1.11364"
                        z3="0.41356"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.94774"
                        y3="2.16232"
                        z3="0.60743"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.04055"
                        y3="3.19741"
                        z3="-0.52486"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.18728"
                        y3="2.38757"
                        z3="0.81018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.83402"
                        y3="-0.02661"
                        z3="0.31495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30346.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=000134460-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 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="23">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 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="23">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">0.000268 0.000063 0.157099 0.035773</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">-1.096626e-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">470.9436027600</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="2.983507"
                                 y3="0.002491"
                                 z3="0.833125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.120021"
                                 y3="-0.693263"
                                 z3="-1.203309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.635124"
                                 y3="-0.329328"
                                 z3="-0.166813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.904015"
                                 y3="-0.707178"
                                 z3="0.645978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.735805"
                                 y3="1.055385"
                                 z3="-0.871459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.610838"
                                 y3="-0.423861"
                                 z3="0.750383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.20126"
                                 y3="-0.743574"
                                 z3="-0.190451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.991487"
                                 y3="2.261614"
                                 z3="0.061468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.92516"
                                 y3="-0.393189"
                                 z3="-0.004579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.507456"
                                 y3="-1.086043"
                                 z3="-0.968671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.74258"
                                 y3="-1.707339"
                                 z3="1.098848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.029644"
                                 y3="-0.003752"
                                 z3="1.494013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.196176"
                                 y3="1.222527"
                                 z3="-1.445609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.54575"
                                 y3="1.006858"
                                 z3="-1.624598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.623284"
                                 y3="0.372436"
                                 z3="1.515494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.591211"
                                 y3="-1.381914"
                                 z3="1.310787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.09022"
                                 y3="-1.413656"
                                 z3="-1.063854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.474515"
                                 y3="0.258244"
                                 z3="-0.568202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.049992"
                                 y3="-1.113644"
                                 z3="0.413561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.94774"
                                 y3="2.16232"
                                 z3="0.607426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.040549"
                                 y3="3.197407"
                                 z3="-0.524863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.187283"
                                 y3="2.387569"
                                 z3="0.810179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.834022"
                                 y3="-0.02661"
                                 z3="0.314947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.318781 0.000000 3.768882 2.966074 0.000000 4.942320 4.428648 1.553539 0.000000 4.224627 3.365061 1.556950 2.602683 0.000000 2.412090 2.483369 1.550034 2.532914 2.575265 0.000000 6.313134 5.417051 2.599464 1.543950 3.127058 3.939477 0.000000 4.636774 4.473527 2.625279 3.160393 1.546194 3.202159 3.738678 0.000000 1.406559 1.250987 2.566214 3.896716 3.151283 1.516031 5.141741 3.944511 0.000000 4.076542 2.667015 1.109907 2.168181 2.155761 2.155044 2.824799 3.535856 2.706869 0.000000 5.032894 4.609551 2.174229 1.109718 3.539541 2.703205 2.172299 4.170478 4.049303 2.487202 0.000000 5.056530 4.997068 2.192950 1.108943 2.896765 2.775180 2.181156 2.874341 4.247107 3.090829 1.772222 0.000000 3.801359 2.725828 2.175921 3.536849 1.107327 2.775774 4.121110 2.182092 2.770648 2.460094 4.337874 3.885796 0.000000 5.250079 4.062730 2.177101 2.867366 1.107061 3.512601 2.803837 2.173577 4.078212 2.426629 3.850034 3.313792 1.764329 0.000000 2.484580 3.281437 2.214999 2.882510 2.830386 1.104373 4.333920 2.879352 2.142822 3.094642 3.177479 2.679553 3.110178 3.868770 0.000000 2.804963 3.021950 2.189780 2.668968 3.530382 1.110092 4.128442 4.164256 2.118298 2.547653 2.365882 2.966780 3.812727 4.346184 1.766544 0.000000 6.518755 5.261656 2.829831 2.197662 3.417082 4.238983 1.106423 4.379342 5.226610 2.605199 2.565085 3.107303 4.230319 2.925527 4.861406 4.380966 0.000000 6.613258 5.710303 2.927199 2.207429 2.868437 4.346728 1.104990 3.251985 5.467954 3.281908 3.105185 2.531605 3.895338 2.323043 4.598563 4.769785 1.785666 0.000000 7.133856 6.392187 3.551522 2.196463 4.164108 4.723620 1.105499 4.568456 6.032938 3.802747 2.479162 2.545789 5.190776 3.862881 5.026151 4.734738 1.787155 1.782445 0.000000 5.388228 5.289593 2.920739 2.870090 2.209342 3.640754 3.263762 1.105599 4.680228 3.887205 3.906129 2.341925 3.113606 2.545313 3.261662 4.416173 4.109263 2.708994 3.897305 0.000000 5.314569 5.058340 3.567973 4.166800 2.191177 4.179344 4.506865 1.105396 4.685990 4.339251 5.214002 3.911724 2.505477 2.502629 3.861588 5.196386 5.074797 3.816379 5.340650 1.782268 0.000000 3.967749 4.343882 2.921747 3.542822 2.214384 2.923134 4.459750 1.105973 3.585925 3.915712 4.389823 3.095212 2.567673 3.111259 2.283692 3.881451 5.136960 4.152090 5.228415 1.786352 1.779392 0.000000 0.996359 2.384812 4.505219 5.787730 4.843717 3.276634 7.089757 5.346565 1.969830 4.649570 5.876890 5.981078 4.230109 5.811354 3.450998 3.652995 7.195145 7.367212 7.959211 6.189162 5.904321 4.716398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14O2</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="-3.04485"
                                 y3="0.036403"
                                 z3="-0.769017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.167029"
                                 y3="-0.482136"
                                 z3="1.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.576235"
                                 y3="-0.377584"
                                 z3="0.190582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.803707"
                                 y3="-0.90689"
                                 z3="-0.601019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.764343"
                                 y3="1.067307"
                                 z3="0.739214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.695436"
                                 y3="-0.503645"
                                 z3="-0.686668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.117944"
                                 y3="-0.92218"
                                 z3="0.209123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.057277"
                                 y3="2.151527"
                                 z3="-0.323505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.987257"
                                 y3="-0.322817"
                                 z3="0.085891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.430556"
                                 y3="-1.036309"
                                 z3="1.071918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.580666"
                                 y3="-1.939818"
                                 z3="-0.939821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.943503"
                                 y3="-0.305907"
                                 z3="-1.522447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.143365"
                                 y3="1.344038"
                                 z3="1.30988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.589361"
                                 y3="1.056856"
                                 z3="1.477333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.68673"
                                 y3="0.205729"
                                 z3="-1.533044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.73826"
                                 y3="-1.51586"
                                 z3="-1.14042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.995032"
                                 y3="-1.488115"
                                 z3="1.151876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.450833"
                                 y3="0.098434"
                                 z3="0.470914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.931533"
                                 y3="-1.399176"
                                 z3="-0.367657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.993352"
                                 y3="1.943891"
                                 z3="-0.87396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.168204"
                                 y3="3.140779"
                                 z3="0.157092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.242014"
                                 y3="2.239023"
                                 z3="-1.06571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.882538"
                                 y3="0.107992"
                                 z3="-0.234335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4795506 0.8505434 0.7716465</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= 3403 NPrTT= 16884 LenC2= 3285 LenP2D= 11704.</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= 118 RedAO= T EigKep= 3.42D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23.</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">-424.756157938873</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.856581190031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100423251158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.925911873784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069330683753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.286270772369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639641101415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-424.994375100657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.708104328288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.049798895792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055423795135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055059239582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005260343790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055454984517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395744934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055472665055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017680538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421577983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051087072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421544508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421704894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421757858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421774028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421774933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421774950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.055421774949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-425.055421775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.228961837848e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.933587835203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.146926268832e+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=25703662.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61984 IEndB=       61984 NGot=   939524096 MDV=   914811382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811382 LenY=   914797017</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=   7021 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523744 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=25704163.</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= 7021 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 9.26D+01 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 3.38D+01 1.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 8.07D-02 3.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 2.04D-05 4.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.10D-09 3.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 3.03D-14 1.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 72 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 81.02 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">94.087 -3.513 73.100 0.683 -0.484 75.865</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">129.776 -5.370 111.036 2.396 -5.847 147.226</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">PT634.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T22:08:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.81003 -18.76724 -10.03795 -9.91364 -9.90399 -9.89298 -9.88767 -9.88235 -9.88119 -1.01560 -0.93530 -0.74627 -0.68126 -0.66946 -0.60612 -0.55853 -0.54197 -0.48207 -0.44508 -0.43303 -0.41341 -0.40947 -0.38678 -0.37065 -0.35613 -0.35232 -0.33590 -0.33481 -0.31879 -0.30624 -0.30169 -0.27886 -0.27590 -0.27182 -0.27001 -0.23301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.05153 0.03861 0.07541 0.09019 0.09945 0.10757 0.13059 0.13668 0.14295 0.14822 0.15287 0.15972 0.16415 0.16681 0.17860 0.18092 0.19408 0.20542 0.21414 0.22133 0.23353 0.23827 0.25795 0.26669 0.28705 0.30742 0.31609 0.31803 0.33132 0.33930 0.34323 0.37694 0.39699 0.41230 0.42555 0.43671 0.45509 0.48814 0.49198 0.49929 0.51324 0.54262 0.55715 0.57295 0.60528 0.65461 0.71272 0.73784 0.80164 0.80951 0.85757 0.87589 0.90096 0.91671 0.95851 0.98062 1.00663 1.04084 1.05068 1.05915 1.07698 1.10745 1.11096 1.13722 1.16598 1.18327 1.20474 1.27189 1.33042 1.35653 1.44102 1.57639 1.70090 22.38449 22.50397 22.58104 22.62515 22.65850 22.67222 22.67704 41.45227 41.53499</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.416930 -0.236112 0.021913 -0.395698 -0.420408 -0.527899 -0.711784 -0.715460 0.168270 0.221568 0.193377 0.202113 0.226561 0.210659 0.250796 0.247700 0.214735 0.221428 0.215565 0.221001 0.219030 0.215168 0.374407</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.042522 -0.236112 0.243481 -0.000208 0.016811 -0.029403 -0.060057 -0.060261 0.168270</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">1.78682024e-01 3.53071145e-02 -5.15776661e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.40866048e+01 -3.51275307e+00 7.30996207e+01 6.83256338e-01 -4.84333154e-01 7.58650134e+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">-34.0702 -13.1015 -0.0004 -0.0003 0.0006 12.0527 22.6312 49.5217 82.6078</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">18.2016 48.7624 82.5446 122.0828 142.2527 219.5289 231.4256 252.0837 297.0049 328.8124 343.3480 475.3314 515.9944 522.5931 590.0126 653.8749 743.6291 766.2670 813.4106 852.4577 895.1870 936.4495 983.2862 1006.5995 1032.3326 1043.2941 1058.8085 1110.0119 1149.8913 1162.7660 1187.9892 1239.3420 1250.2069 1272.6197 1286.4757 1327.5188 1341.6568 1354.4156 1361.9725 1388.7540 1390.8006 1433.4602 1466.7647 1474.3882 1480.8994 1485.0932 1486.9452 1497.5132 1664.5249 2963.7782 2974.9777 2977.3982 2977.9919 2981.6502 2993.9392 3014.6227 3033.2134 3056.2296 3070.0976 3070.9037 3073.4441 3077.3469 3505.7475</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.7340 3.7419 2.4656 1.5266 3.3845 1.1596 1.4559 2.4707 2.1946 3.3870 2.5556 2.1217 2.2857 2.3923 3.7461 1.4008 1.5309 1.4460 1.4449 4.4101 1.6439 1.9181 2.2332 1.3717 1.7383 2.0160 2.4105 1.8771 1.8419 2.5927 1.2471 1.3687 1.3289 1.1101 1.4375 1.5497 1.5808 1.4955 1.5389 1.2279 1.2068 1.0930 1.0617 1.0522 1.0604 1.0436 1.0532 1.0712 8.2171 1.0595 1.0746 1.0382 1.0424 1.0608 1.0668 1.0990 1.1000 1.0937 1.0991 1.0993 1.0992 1.0995 1.0638</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0011 0.0052 0.0099 0.0134 0.0404 0.0329 0.0459 0.0925 0.1141 0.2158 0.1775 0.2824 0.3586 0.3849 0.7683 0.3529 0.4988 0.5003 0.5633 1.8882 0.7762 0.9911 1.2722 0.8189 1.0915 1.2929 1.5922 1.3627 1.4349 2.0653 1.0370 1.2386 1.2238 1.0593 1.4017 1.6090 1.6765 1.6163 1.6818 1.3953 1.3754 1.3233 1.3458 1.3477 1.3701 1.3561 1.3720 1.4154 13.4137 5.4831 5.6037 5.4225 5.4465 5.5565 5.6342 5.8845 5.9629 6.0189 6.1035 6.1079 6.1175 6.1347 7.7032</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.8437 0.7154 0.1043 0.0996 1.5472 0.0437 0.2655 1.0009 0.9778 3.6087 1.7355 10.6676 37.2850 0.9991 21.6840 134.2445 11.7824 5.1549 5.7078 4.0658 4.8626 14.2864 25.7825 4.6047 17.6013 223.1298 2.5403 21.7764 1.5807 14.5280 2.9667 1.0068 3.2207 8.9971 9.7276 4.5436 23.7846 3.3929 23.5171 23.8115 11.7613 25.2278 6.2342 15.7295 22.9662 1.6135 10.0141 7.8121 189.8038 35.8009 10.6625 23.4272 21.3241 28.6715 21.7372 36.6718 12.9291 13.8271 50.1565 44.9375 86.8530 38.8360 17.6525</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.13 0.39 0.06 -0.05 -0.27 -0.03 0.01 -0.03 0.03 0.03 -0.03 0.05 -0.05 0.01 -0.06 0.02 -0.13 0.03 0.04 0.07 0.04 -0.15 -0.03 -0.14 0.02 -0.03 0.01 0.04 0.02 0.06 0.07 -0.05 0.11 0.00 -0.07 0.02 -0.04 0.00 -0.05 -0.02 0.10 -0.09 0.02 -0.25 -0.06 0.02 -0.21 0.19 0.07 0.13 0.08 0.00 0.10 -0.02 0.05 0.06 0.07 -0.17 -0.02 -0.17 -0.19 0.00 -0.20 -0.19 -0.13 -0.11 0.12 0.44 0.05 0.08 0.02 -0.09 -0.03 0.25 0.01 0.04 -0.10 0.04 0.03 -0.01 -0.03 -0.02 -0.11 0.08 0.03 -0.14 0.05 0.08 0.04 -0.11 -0.23 -0.04 0.09 0.02 0.06 -0.01 0.10 -0.14 0.02 0.07 -0.01 -0.06 -0.05 0.03 -0.02 0.03 -0.21 0.20 0.07 -0.08 -0.02 0.09 -0.27 -0.05 -0.02 -0.21 0.20 0.16 0.01 -0.11 0.04 0.05 -0.10 0.07 0.10 -0.17 -0.30 0.04 -0.05 -0.23 -0.06 0.12 -0.35 -0.06 0.21 0.07 0.16 -0.13 -0.01 0.01 -0.03 -0.08 0.00 -0.01 -0.03 -0.04 0.04 -0.05 -0.06 0.03 0.00 -0.04 0.03 -0.02 -0.02 0.03 0.04 0.23 -0.11 0.18 -0.09 0.04 -0.04 -0.01 0.00 -0.04 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                        <array dataType="xsd:double" id="a1.24" size="3">0.000027594 -0.000000815 -0.000006807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006506 0.000004978 0.000198675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000036545 -0.000013988 -0.000118416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000072326 -0.000014115 -0.000064704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000121248 0.000014502 -0.000268160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002512 0.000007476 0.000060305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014118 0.000064725 0.000051218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000027545 0.000041259 0.000084445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000043341 0.000011323 0.000023955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007436 -0.000017695 0.000005445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000033722 -0.000042460 0.000036892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000017142 -0.000016204 -0.000072041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000013930 0.000031054 0.000006526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000132628 -0.000061015 0.000150571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000627 -0.000017941 0.000008921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000035023 -0.000044452 -0.000036716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000127152 0.000061185 -0.000020926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006443 0.000002585 0.000005805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000939 0.000065412 0.000009387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000011440 0.000000884 -0.000012905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000005325 -0.000091563 -0.000066734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000010349 0.000011131 0.000003717</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.120021"
                        y3="-0.693263"
                        z3="-1.203309"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.635124"
                        y3="-0.329328"
                        z3="-0.166813"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.904015"
                        y3="-0.707178"
                        z3="0.645978"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.735805"
                        y3="1.055385"
                        z3="-0.871459"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.610838"
                        y3="-0.423861"
                        z3="0.750383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.20126"
                        y3="-0.743574"
                        z3="-0.190451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.991487"
                        y3="2.261614"
                        z3="0.061468"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92516"
                        y3="-0.393189"
                        z3="-0.004579"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.507456"
                        y3="-1.086043"
                        z3="-0.968671"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.74258"
                        y3="-1.707339"
                        z3="1.098848"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.029644"
                        y3="-0.003752"
                        z3="1.494013"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.196176"
                        y3="1.222527"
                        z3="-1.445609"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.54575"
                        y3="1.006858"
                        z3="-1.624598"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.623284"
                        y3="0.372436"
                        z3="1.515494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.591211"
                        y3="-1.381914"
                        z3="1.310787"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09022"
                        y3="-1.413656"
                        z3="-1.063854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.474515"
                        y3="0.258244"
                        z3="-0.568202"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.049992"
                        y3="-1.113644"
                        z3="0.413561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.94774"
                        y3="2.16232"
                        z3="0.607426"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.040549"
                        y3="3.197407"
                        z3="-0.524863"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.187283"
                        y3="2.387569"
                        z3="0.810179"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.834022"
                        y3="-0.02661"
                        z3="0.314947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14O2/c1-3-6(4-2)5-7(8)9/h6,8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,4,5,6,3,9,1,2/E:(1,2)(3,4)/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s1s2s6;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
