<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086525</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7017"
                        y3="-0.5022"
                        z3="-1.5863"/>
                  <atom elementType="O" id="a2" x3="0.0962" y3="2.2839" z3="0.3608"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.4651"
                        y3="-0.0964"
                        z3="-0.2441"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2858"
                        y3="-0.8375"
                        z3="0.3254"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0682"
                        y3="1.3740"
                        z3="-0.1935"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2322"
                        y3="-0.0617"
                        z3="0.6150"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6404"
                        y3="1.3131"
                        z3="0.2634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1097"
                        y3="-0.3687"
                        z3="1.1628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3900"
                        y3="-2.3158"
                        z3="0.5052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1189"
                        y3="-0.6523"
                        z3="0.0854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2291"
                        y3="0.0741"
                        z3="-0.1116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2294"
                        y3="-0.2104"
                        z3="-1.1825"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3768"
                        y3="-0.2666"
                        z3="0.3388"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.6494"
                        y3="1.9172"
                        z3="0.5581"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1364"
                        y3="1.8675"
                        z3="-1.1667"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.0562"
                        y3="-1.2464"
                        z3="1.8180"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4441"
                        y3="0.4524"
                        z3="1.8092"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5379"
                        y3="-2.8113"
                        z3="-0.4593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.2372"
                        y3="-2.5593"
                        z3="1.1542"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4914"
                        y3="-2.7433"
                        z3="0.9593"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0634"
                        y3="-1.4045"
                        z3="-1.5627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9250"
                        y3="-1.5100"
                        z3="-0.5551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4317"
                        y3="0.9284"
                        z3="0.5289"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2096"
                        y3="-0.4020"
                        z3="-0.7352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9545"
                        y3="-1.0803"
                        z3="-1.7873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.3180"
                        y3="0.6535"
                        z3="-1.8483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27033.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=000086525.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000086525</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 21 7 4 5 13 6 9 7 14 15 7 8 10 16 17 18 19 20 11 22 12 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.422 0.9724 1.2225 1.5048 1.5239 1.0954 1.3401 1.4928 1.5004 1.0944 1.0933 1.4766 1.4816 1.5032 1.0966 1.0972 1.0944 1.0946 1.0938 1.3413 1.0879 1.4928 1.0868 1.0943 1.0946 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 1 1 1 4 4 5 3 3 6 3 3 3 7 7 14 4 4 7 2 2 5 6 6 6 10 10 16 4 4 4 18 18 19 8 8 11 10 10 12 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">21 4 5 13 5 13 13 6 9 9 7 14 15 14 15 15 7 8 8 5 6 6 10 16 17 16 17 17 18 19 20 19 20 20 11 22 22 12 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.6849 110.3083 110.4893 108.629 104.9831 111.9847 110.4279 114.3834 118.5932 127.023 102.6389 111.3096 112.9385 108.4444 110.4114 110.7412 105.6764 132.2256 122.0973 124.4317 123.6297 111.9244 112.4673 110.0343 109.804 108.0584 111.0276 105.1796 110.588 110.2253 112.3142 108.4945 107.4547 107.6224 123.9721 116.8117 119.2119 123.835 119.5684 116.5955 109.898 112.3067 109.8939 108.1591 108.324 108.1537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">21 21 21 1 1 5 5 13 13 1 1 1 4 4 4 13 13 13 3 3 9 9 3 3 3 6 6 6 3 3 14 14 15 15 4 4 8 8 4 4 4 7 7 7 6 6 16 16 17 17 8 8 22 22 10 10 10 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">4 5 13 6 9 6 9 6 9 7 14 15 7 14 15 7 14 15 7 8 7 8 18 19 20 18 19 20 2 6 2 6 2 6 2 5 2 5 10 16 17 10 16 17 11 22 11 22 11 22 12 23 12 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">71.7305 -172.6385 -51.3622 114.6833 -65.1061 -4.3562 175.8543 -124.2037 56.0069 -113.0308 131.1516 5.8513 5.8872 -109.9304 124.7693 126.7658 10.9482 -114.3521 0.5953 -179.1094 -179.6363 0.659 62.0883 -57.8798 -177.8773 -117.6715 122.3604 2.3629 175.2984 -6.0329 -66.8368 111.8319 54.6595 -126.6717 -177.7125 3.6062 2.0293 -176.652 90.5775 -29.9433 -145.2549 -89.0869 150.3924 35.0808 118.8361 -61.9266 -119.5116 59.7256 -4.6518 174.5854 179.9932 -0.3961 0.7731 -179.6161 -120.5523 -0.1046 120.3334 59.8263 -179.726 -59.2879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5050 NPrTT= 25494 LenC2= 4759 LenP2D= 16398.</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= 148 RedAO= T EigKep= 1.09D-03 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 142</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="72">0.00138 0.00175 0.00684 0.00816 0.00864 0.01116 0.01198 0.01297 0.01630 0.01664 0.01711 0.02742 0.02881 0.04193 0.04702 0.05230 0.05753 0.06232 0.06522 0.07092 0.07143 0.07182 0.07314 0.07324 0.08442 0.09797 0.09977 0.13217 0.13807 0.15905 0.15915 0.15996 0.15999 0.16004 0.16015 0.16036 0.16125 0.16699 0.20739 0.21963 0.22046 0.22588 0.24323 0.24924 0.25125 0.25347 0.28363 0.30589 0.31484 0.32166 0.32447 0.33149 0.33555 0.33974 0.34032 0.34102 0.34247 0.34287 0.34308 0.34323 0.34325 0.34338 0.34408 0.34447 0.34914 0.35124 0.35767 0.37276 0.52885 0.55465 0.57834 0.93103</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.67423735D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080577 0.00000075</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000072 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.79592 1.87256 2.38245 2.89866 2.90905 2.10196 2.59456 2.83988 2.90586 2.08287 2.08847 2.82196 2.85881 2.88221 2.09413 2.08953 2.09427 2.09404 2.08361 2.56591 2.08094 2.85696 2.07998 2.09297 2.08741 2.09302 1.90794 1.96660 1.89974 1.90622 1.82991 1.91119 1.94994 1.95134 2.09760 2.23421 1.83054 1.99914 1.89786 1.94404 1.90929 1.88143 1.90961 2.26077 2.11259 2.20034 2.19646 1.88637 1.94718 1.92292 1.88936 1.91773 1.90248 1.88270 1.92843 1.94408 1.95813 1.86549 1.87476 1.88914 2.16925 2.02773 2.08592 2.18323 2.06595 2.03388 1.94128 1.94765 1.93541 1.88728 1.86239 1.88663 1.30989 -2.95128 -0.81814 2.18745 -0.94645 0.12401 -3.00990 -1.97051 1.17878 -2.27530 1.87127 -0.23440 -0.16706 -2.30367 1.87384 1.90143 -0.23518 -2.34085 -0.02307 3.14098 3.11008 -0.00905 1.22043 -0.85028 -2.97121 -1.91211 2.30037 0.17944 -2.97420 0.16054 -0.80222 2.33252 1.27593 -1.87251 3.04569 -0.08908 -0.11612 3.03230 1.57994 -0.55505 -2.60995 -1.53693 2.61127 0.55636 1.97210 -1.14394 -2.17312 0.99403 -0.11344 3.05371 -3.12661 -0.00283 -0.01137 3.11241 -2.12179 -0.01255 2.09182 1.03732 -3.13663 -1.03226</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00031 0.00001 -0.00003 -0.00015 0.00003 -0.00005 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00007 -0.00009 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00016 0.00003 -0.00011 0.00005 0.00017 0.00003 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00013 0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 -0.00001 0.00004 -0.00009 0.00003 -0.00011 0.00001 0.00006 0.00004 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00114 0.00112 0.00111 -0.00035 -0.00031 -0.00033 -0.00030 -0.00048 -0.00045 0.00039 0.00035 0.00022 0.00024 0.00021 0.00008 0.00049 0.00045 0.00033 0.00028 0.00032 0.00024 0.00028 -0.00136 -0.00138 -0.00128 -0.00131 -0.00134 -0.00123 -0.00007 -0.00010 -0.00003 -0.00006 0.00003 -0.00001 -0.00015 -0.00011 -0.00018 -0.00015 0.00023 0.00023 0.00030 0.00027 0.00027 0.00034 -0.00025 -0.00026 -0.00023 -0.00024 -0.00032 -0.00033 -0.00004 0.00000 -0.00003 0.00001 0.00008 0.00009 0.00006 0.00004 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00008 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00004 0.00008 0.00000 0.00001 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 -0.00011 0.00005 -0.00002 0.00012 -0.00001 0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00008 -0.00009 0.00006 -0.00001 -0.00005 0.00006 0.00003 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00109 0.00098 0.00092 0.00019 -0.00012 0.00035 0.00004 0.00032 0.00000 -0.00021 -0.00023 -0.00021 -0.00030 -0.00032 -0.00031 -0.00018 -0.00021 -0.00019 -0.00024 -0.00028 0.00010 0.00007 -0.00070 -0.00069 -0.00068 -0.00107 -0.00106 -0.00105 0.00015 0.00018 0.00016 0.00019 0.00020 0.00023 0.00006 0.00003 0.00010 0.00007 -0.00029 -0.00035 -0.00034 -0.00033 -0.00039 -0.00038 -0.00058 -0.00053 -0.00050 -0.00045 -0.00055 -0.00050 0.00009 0.00008 0.00004 0.00003 -0.00005 -0.00007 -0.00004 -0.00005 -0.00006 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00023 0.00000 -0.00004 -0.00017 0.00003 -0.00002 0.00000 0.00005 0.00007 -0.00002 0.00000 0.00012 -0.00009 0.00001 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00018 -0.00008 -0.00007 0.00003 0.00029 0.00002 0.00006 0.00000 -0.00006 -0.00002 0.00003 -0.00007 0.00004 -0.00011 0.00011 -0.00003 0.00011 -0.00008 0.00007 -0.00002 -0.00005 0.00004 0.00006 0.00002 -0.00002 -0.00001 -0.00010 -0.00002 -0.00008 -0.00003 0.00006 0.00011 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00223 0.00210 0.00203 -0.00016 -0.00044 0.00001 -0.00026 -0.00017 -0.00044 0.00018 0.00012 0.00001 -0.00006 -0.00012 -0.00023 0.00031 0.00025 0.00014 0.00004 0.00004 0.00034 0.00034 -0.00206 -0.00207 -0.00195 -0.00238 -0.00240 -0.00228 0.00008 0.00008 0.00013 0.00013 0.00023 0.00023 -0.00008 -0.00008 -0.00008 -0.00008 -0.00006 -0.00011 -0.00004 -0.00006 -0.00011 -0.00004 -0.00082 -0.00079 -0.00073 -0.00069 -0.00087 -0.00083 0.00004 0.00008 0.00001 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.79616 1.87255 2.38241 2.89849 2.90907 2.10194 2.59456 2.83993 2.90594 2.08285 2.08847 2.82208 2.85873 2.88221 2.09414 2.08954 2.09423 2.09405 2.08360 2.56592 2.08094 2.85699 2.07998 2.09297 2.08740 2.09302 1.90788 1.96642 1.89966 1.90615 1.82994 1.91147 1.94996 1.95140 2.09760 2.23415 1.83052 1.99916 1.89779 1.94408 1.90918 1.88154 1.90957 2.26088 2.11252 2.20041 2.19644 1.88632 1.94722 1.92298 1.88937 1.91772 1.90247 1.88260 1.92840 1.94400 1.95810 1.86555 1.87487 1.88911 2.16924 2.02775 2.08591 2.18324 2.06595 2.03387 1.94127 1.94764 1.93541 1.88728 1.86241 1.88664 1.31212 -2.94918 -0.81611 2.18729 -0.94688 0.12402 -3.01016 -1.97067 1.17834 -2.27512 1.87139 -0.23439 -0.16711 -2.30379 1.87361 1.90174 -0.23493 -2.34071 -0.02303 3.14102 3.11043 -0.00871 1.21837 -0.85236 -2.97317 -1.91449 2.29797 0.17716 -2.97412 0.16062 -0.80209 2.33265 1.27616 -1.87228 3.04560 -0.08916 -0.11620 3.03222 1.57988 -0.55516 -2.60999 -1.53699 2.61115 0.55632 1.97128 -1.14473 -2.17385 0.99334 -0.11430 3.05288 -3.12656 -0.00274 -0.01136 3.11246 -2.12176 -0.01253 2.09183 1.03731 -3.13665 -1.03228</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">0.000035 0.000009 0.004422 0.000806</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.758344e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 21 7 4 5 13 6 9 7 14 15 7 8 10 16 17 18 19 20 11 22 12 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4795 0.9909 1.2607 1.5339 1.5394 1.1123 1.373 1.5028 1.5377 1.1022 1.1052 1.4933 1.5128 1.5252 1.1082 1.1057 1.1082 1.1081 1.1026 1.3578 1.1012 1.5118 1.1007 1.1076 1.1046 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 1 1 1 4 4 5 3 3 6 3 3 3 7 7 14 4 4 7 2 2 5 6 6 6 10 10 16 4 4 4 18 18 19 8 8 11 10 10 12 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">21 4 5 13 5 13 13 6 9 9 7 14 15 14 15 15 7 8 8 5 6 6 10 16 17 16 17 17 18 19 20 19 20 20 11 22 22 12 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">109.3167 112.6782 108.8469 109.2182 104.8463 109.5029 111.7234 111.8037 120.1836 128.011 104.8821 114.5421 108.7395 111.3851 109.3942 107.798 109.4124 129.5327 121.0426 126.0702 125.8477 108.0808 111.5653 110.1752 108.2521 109.878 109.0042 107.8705 110.4907 111.3875 112.1925 106.8845 107.416 108.2395 124.2888 116.1806 119.5146 125.0898 118.37 116.5329 111.2271 111.5919 110.8908 108.1331 106.7072 108.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">21 21 21 1 1 5 5 13 13 1 1 1 4 4 4 13 13 13 3 3 9 9 3 3 3 6 6 6 3 3 14 14 15 15 4 4 8 8 4 4 4 7 7 7 6 6 16 16 17 17 8 8 22 22 10 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">4 5 13 6 9 6 9 6 9 7 14 15 7 14 15 7 14 15 7 8 7 8 18 19 20 18 19 20 2 6 2 6 2 6 2 5 2 5 10 16 17 10 16 17 11 22 11 22 11 22 12 23 12 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">75.0514 -169.0957 -46.8762 125.3319 -54.2275 7.105 -172.4545 -112.9016 67.5389 -130.3653 107.2159 -13.4303 -9.5716 -131.9904 107.3634 108.9442 -13.4746 -134.1208 -1.3219 179.9647 178.1947 -0.5186 69.9252 -48.7177 -170.2378 -109.5556 131.8015 10.2813 -170.4093 9.1984 -45.9639 133.6438 73.1054 -107.2868 174.505 -5.1039 -6.6532 173.7379 90.524 -31.8018 -149.5394 -88.0596 149.6146 31.877 112.993 -65.5428 -124.5106 56.9536 -6.4994 174.9649 -179.1415 -0.1619 -0.6515 178.3281 -121.5696 -0.7193 119.8522 59.434 -179.7157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.7017"
                                 y3="-0.5022"
                                 z3="-1.5863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.0962" y3="2.2839" z3="0.3608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.4651"
                                 y3="-0.0964"
                                 z3="-0.2441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2858"
                                 y3="-0.8375"
                                 z3="0.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0682"
                                 y3="1.3740"
                                 z3="-0.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2322"
                                 y3="-0.0617"
                                 z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6404"
                                 y3="1.3131"
                                 z3="0.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.1097"
                                 y3="-0.3687"
                                 z3="1.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3900"
                                 y3="-2.3158"
                                 z3="0.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1189"
                                 y3="-0.6523"
                                 z3="0.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2291"
                                 y3="0.0741"
                                 z3="-0.1116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.2294"
                                 y3="-0.2104"
                                 z3="-1.1825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.3768"
                                 y3="-0.2666"
                                 z3="0.3388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.6494"
                                 y3="1.9172"
                                 z3="0.5581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1364"
                                 y3="1.8675"
                                 z3="-1.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.0562"
                                 y3="-1.2464"
                                 z3="1.8180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4441"
                                 y3="0.4524"
                                 z3="1.8092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5379"
                                 y3="-2.8113"
                                 z3="-0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.2372"
                                 y3="-2.5593"
                                 z3="1.1542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4914"
                                 y3="-2.7433"
                                 z3="0.9593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0634"
                                 y3="-1.4045"
                                 z3="-1.5627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9250"
                                 y3="-1.5100"
                                 z3="-0.5551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4317"
                                 y3="0.9284"
                                 z3="0.5289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.2096"
                                 y3="-0.4020"
                                 z3="-0.7352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9545"
                                 y3="-1.0803"
                                 z3="-1.7873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.3180"
                                 y3="0.6535"
                                 z3="-1.8483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.402476 0.000000 1.422025 3.548519 0.000000 2.402456 3.413842 1.504762 0.000000 2.421021 2.412425 1.523866 2.402528 0.000000 3.337393 2.382080 2.392718 1.340077 2.466942 0.000000 3.311444 1.222505 2.360885 2.246211 1.500360 1.476592 0.000000 4.701292 2.950707 3.851326 2.580588 3.869832 1.481563 2.588479 0.000000 3.063344 4.835999 2.577407 1.492835 3.816119 2.536439 3.713392 3.236068 0.000000 5.104439 3.576092 4.629325 3.418169 4.659987 2.481321 3.392376 1.503231 3.905873 0.000000 6.138506 3.862828 5.698293 4.626695 5.455074 3.539348 4.080291 2.512374 5.237189 1.341272 0.000000 6.948982 5.068200 6.760911 5.751908 6.568730 4.812379 5.303455 3.906151 6.233674 2.501411 1.492772 0.000000 2.053601 4.308975 1.095417 2.167576 2.165028 3.163349 3.160541 4.562684 2.859070 5.515043 6.629996 7.757048 0.000000 3.233370 2.776998 2.175334 3.082519 1.094423 3.124442 2.118458 4.440927 4.416693 5.437137 6.196957 7.407716 2.312182 0.000000 2.472065 2.736996 2.194570 3.204202 1.093303 3.243801 2.142560 4.578682 4.566439 5.101443 5.754834 6.696367 2.891281 1.800159 0.000000 5.124930 3.938026 4.239612 2.807137 4.546922 2.123840 3.441842 1.096589 2.975055 2.117590 3.191954 4.488373 4.774885 5.032612 5.366330 0.000000 5.443192 2.696125 4.449614 3.364202 4.146855 2.121413 2.734126 1.097206 4.170788 2.155737 2.649303 4.140950 5.091180 4.524117 4.866053 1.742546 0.000000 2.820727 5.413309 2.876924 2.138971 4.227127 3.227890 4.282345 3.950606 1.094374 4.281374 5.583074 6.367845 3.239447 4.962786 4.769674 3.790035 4.968919 0.000000 3.458000 5.434227 2.841313 2.134635 4.161214 3.247887 4.282380 4.000068 1.094642 4.873868 6.198184 7.265976 2.687013 4.534787 4.999330 3.607051 4.801180 1.776487 0.000000 4.048214 5.096687 3.514220 2.159855 4.557127 2.716009 4.118356 2.871177 1.093821 3.456826 4.788182 5.769648 3.852869 5.151523 5.337169 2.318004 3.831578 1.764146 1.766256 0.000000 0.972383 5.223717 1.951357 2.654482 3.253490 3.815912 4.073195 5.090776 2.811929 5.489833 6.624765 7.399686 2.238021 3.962686 3.423759 5.331532 5.927507 2.350261 3.065569 3.842923 0.000000 4.846172 4.310111 4.622550 3.396583 4.939014 2.849600 3.901424 2.217760 3.572503 1.087882 2.099224 2.718980 5.518531 5.823234 5.317568 2.540847 3.110015 3.700572 4.620243 3.106996 5.090238 0.000000 6.643740 3.604330 6.034898 5.041292 5.565009 3.796297 4.098839 2.734224 5.811556 2.102082 1.086791 2.205013 6.915189 6.161035 5.895821 3.469083 2.411700 6.297525 6.685169 5.390486 7.211348 3.064473 0.000000 7.957580 5.878957 7.696466 6.595813 7.510925 5.617119 6.177481 4.518041 6.982546 3.207563 2.130241 1.094340 8.654367 8.295492 7.700684 4.947987 4.624171 7.170049 7.979888 6.391746 8.374502 3.471123 2.555160 0.000000 6.684280 5.551455 6.675387 5.655369 6.696021 4.933259 5.571969 4.159610 5.945225 2.656994 2.160281 1.094568 7.676612 7.622165 6.795126 4.628814 4.646083 5.909856 7.012632 5.484105 7.028974 2.412847 3.110141 1.772648 0.000000 7.119022 5.036062 7.010439 6.192788 6.636342 5.223378 5.429556 4.517168 6.851056 3.206299 2.130149 1.094286 8.052325 7.478794 6.602852 5.262197 4.655862 6.944474 7.893525 6.523128 7.668246 3.475564 2.551897 1.774267 1.772545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4180225 0.5454398 0.4730064</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">1.13231 0.85946 0.94639 0.90360 1.31462 1.08223 1.06455 0.48208 0.29647 0.33065 1.13245 0.85921 0.97360 0.83885 1.21228 1.17958 1.00911 0.34213 0.27838 0.35232 1.17433 0.81406 0.74004 0.57772 0.94049 0.90122 0.75642 0.18694 0.09952 0.03449 1.17443 0.81379 0.75975 0.39214 0.90377 0.90906 0.76011 -0.08861 -0.04613 0.15834 1.17416 0.81413 0.72919 0.60953 0.89289 0.88655 0.95003 0.11887 0.10096 0.27226 1.17436 0.81380 0.75717 0.38525 0.90767 0.91446 0.78924 -0.08438 -0.00217 0.17163 1.17459 0.81369 0.79805 0.32404 0.88895 0.89627 0.71075 0.10133 0.13081 0.17001 1.17416 0.81416 0.72365 0.69058 0.87809 0.94573 0.90356 0.10047 0.22975 0.14858 1.17413 0.81428 0.72399 0.70845 0.94169 0.89245 0.92735 0.26212 0.15509 0.21995 1.17443 0.81407 0.75697 0.44448 0.87663 0.87532 0.84540 0.07406 0.16558 0.12982 1.17445 0.81415 0.76033 0.45656 0.87858 0.87091 0.84243 0.07122 0.14602 0.13822 1.17418 0.81434 0.72891 0.69381 0.91295 0.92906 0.90267 0.18814 0.22444 0.17168 0.52382 0.25557 0.51161 0.23409 0.50619 0.21708 0.51520 0.27653 0.51125 0.24151 0.51177 0.25162 0.51131 0.25189 0.51317 0.23808 0.49948 0.15661 0.52153 0.24357 0.52084 0.24471 0.51247 0.26617 0.51461 0.26518 0.51177 0.25810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7917 -4.1917 1.1683</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7059</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.5377 -73.6733 -73.6953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3259 -3.9688 0.7125</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4311 -3.7045 -3.7266 3.3259 -3.9688 0.7125</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.9261 -16.2622 9.8374 -21.7487 -0.3404 4.2344 3.6889 3.0627 -7.6732 -4.0752</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2173.8720 -779.1490 -371.4188 62.6208 -14.6835 -1.4781 2.5406 9.4471 7.6318 -460.1176 -453.5886 -162.0777 30.8101 18.2997 8.9117</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="-2.936908"
                                 y3="-0.53984"
                                 z3="-1.511638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.128134"
                                 y3="2.359282"
                                 z3="0.642279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.482397"
                                 y3="-0.069948"
                                 z3="-0.184363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.294255"
                                 y3="-0.877147"
                                 z3="0.35379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.952287"
                                 y3="1.368833"
                                 z3="-0.320925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.234735"
                                 y3="-0.067927"
                                 z3="0.681904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.580094"
                                 y3="1.351662"
                                 z3="0.372879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.121306"
                                 y3="-0.436736"
                                 z3="1.242037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.382575"
                                 y3="-2.373755"
                                 z3="0.457556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.135664"
                                 y3="-0.692395"
                                 z3="0.132107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.217511"
                                 y3="0.091341"
                                 z3="-0.11087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.223548"
                                 y3="-0.134453"
                                 z3="-1.216563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.32866"
                                 y3="-0.13036"
                                 z3="0.534955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.610183"
                                 y3="2.141832"
                                 z3="0.10862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.818201"
                                 y3="1.597479"
                                 z3="-1.393837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.036846"
                                 y3="-1.332505"
                                 z3="1.888953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.476951"
                                 y3="0.402026"
                                 z3="1.868642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.383731"
                                 y3="-2.833162"
                                 z3="-0.55098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.320411"
                                 y3="-2.689611"
                                 z3="0.956172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.533774"
                                 y3="-2.803396"
                                 z3="1.014933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.437427"
                                 y3="-1.388408"
                                 z3="-1.405212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.940353"
                                 y3="-1.562821"
                                 z3="-0.513514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.379291"
                                 y3="0.972405"
                                 z3="0.528696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.246538"
                                 y3="-0.25476"
                                 z3="-0.809511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.981215"
                                 y3="-1.034695"
                                 z3="-1.809014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.254782"
                                 y3="0.732459"
                                 z3="-1.905199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.736956 0.000000 1.479540 3.660515 0.000000 2.508367 3.546955 1.533904 0.000000 2.455668 2.497379 1.539401 2.435707 0.000000 3.512273 2.454504 2.408818 1.372981 2.453554 0.000000 3.561426 1.260739 2.439314 2.340508 1.537717 1.493319 0.000000 4.905350 3.027180 3.893049 2.611107 3.892288 1.512818 2.616976 0.000000 3.107558 4.971721 2.632336 1.502799 3.864915 2.585481 3.811808 3.261422 0.000000 5.334430 3.688250 4.670554 3.442037 4.600570 2.512176 3.407562 1.525198 3.912913 0.000000 6.343296 3.905770 5.702663 4.637877 5.329439 3.545682 4.030412 2.550156 5.249819 1.357820 0.000000 7.177989 5.142609 6.785226 5.784786 6.418954 4.846121 5.273503 3.969886 6.264643 2.547444 1.511837 0.000000 2.123602 4.261368 1.112307 2.174698 2.207829 3.098041 3.126863 4.516196 2.970868 5.507903 6.581686 7.752655 0.000000 3.150135 2.798295 2.234757 3.302424 1.102208 3.294608 2.194416 4.675217 4.692473 5.527789 6.181804 7.323759 2.420915 0.000000 2.415266 2.917933 2.164323 3.074491 1.105169 3.096715 2.171318 4.441460 4.403194 4.817165 5.410439 6.287587 2.997857 1.783517 0.000000 5.289902 4.001156 4.275250 2.828093 4.595183 2.161723 3.481053 1.108168 2.997783 2.168790 3.283585 4.608104 4.726109 5.342418 5.245266 0.000000 5.638754 2.674720 4.484866 3.407439 4.181936 2.135198 2.714875 1.105729 4.227648 2.155740 2.654155 4.165344 5.015581 4.777998 4.788622 1.789609 0.000000 2.931646 5.538148 2.996136 2.156992 4.246521 3.238321 4.360287 3.902946 1.108243 4.175599 5.469721 6.258403 3.502448 5.166220 4.530977 3.750259 4.950204 0.000000 3.330416 5.620073 2.861764 2.168153 4.270534 3.361323 4.438561 4.123419 1.108116 4.952227 6.288152 7.353435 2.782760 4.913772 4.914661 3.739384 4.981042 1.780305 0.000000 4.157199 5.218260 3.564713 2.173908 4.604801 2.771845 4.204627 2.896885 1.102599 3.515907 4.870223 5.893635 3.897036 5.439500 5.178767 2.322559 3.878990 1.781965 1.791221 0.000000 0.990915 5.563329 2.034918 2.819338 3.314166 4.044374 4.339809 5.356833 2.943336 5.822982 6.939249 7.765212 2.314900 3.929200 3.396695 5.556417 6.170485 2.652300 2.918388 4.036149 0.000000 5.082363 4.472459 4.679501 3.418341 4.876918 2.897368 3.953803 2.240729 3.555621 1.101187 2.128263 2.783431 5.560011 5.900752 4.988907 2.577056 3.122503 3.558751 4.645831 3.161721 5.453995 0.000000 6.807658 3.536432 5.996193 5.029260 5.413385 3.763900 3.980558 2.755545 5.820413 2.115526 1.100677 2.232450 6.797994 6.117010 5.576807 3.556677 2.395763 6.191480 6.788203 5.459411 7.468673 3.095821 0.000000 8.218457 5.927813 7.756378 6.672526 7.395800 5.683624 6.158594 4.610803 7.073947 3.279589 2.173669 1.107553 8.680845 8.265269 7.326852 5.115149 4.670509 7.118670 8.142779 6.575419 8.777885 3.567842 2.604486 0.000000 6.942171 5.689830 6.734130 5.703782 6.572504 4.991348 5.591145 4.224400 5.975003 2.700219 2.175982 1.104609 7.729572 7.564005 6.382315 4.736345 4.675539 5.796532 7.077817 5.611426 7.438039 2.474339 3.139372 1.791186 0.000000 7.313961 5.115215 6.999622 6.203682 6.437593 5.243041 5.380434 4.592470 6.856454 3.266724 2.169465 1.107579 8.012951 7.291744 6.155557 5.386536 4.697595 6.807378 7.945512 6.630211 7.994882 3.544245 2.597673 1.777277 1.790789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3429884 0.5322189 0.4598808</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5050 NPrTT= 25494 LenC2= 4744 LenP2D= 16294.</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= 148 RedAO= T EigKep= 1.31D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">-538.855473856831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.959217657494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103743800663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.053265770416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094048112922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.785207705654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.268058064762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.006349059553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.221141353899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.153126809337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146777749784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155243860927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002117051590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155530057009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286196082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155702679286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172622277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155705523079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002843793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950640708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245117628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950840846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950870135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950973077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950987746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950988961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950988976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.155950988978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-539.155950989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.373962553805e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.644124211006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.744136847497e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   402653184 MDV=   341775244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775244 LenY=   341752899</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=  11026 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">-7.04911838e-01 -1.64913535e+00 4.59632824e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003252872 0.004248664 -0.032836089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036203769 0.050715336 0.005571857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617252 0.012531076 0.015259809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010718676 -0.033332126 0.008708904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004742236 -0.008864782 -0.001727756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004532764 0.016939457 -0.000676392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959306 -0.014393340 0.001783721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003732497 -0.007360594 0.008443622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003799182 0.000725038 0.001502332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203530 0.000295003 0.003315126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812627 0.000323678 -0.003283001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001823456 0.000036985 -0.000331606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007008527 -0.004125337 0.009582038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004239728 0.006242092 0.000504897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003330373 0.002312939 -0.003714523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806529 -0.007779008 0.005001925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002431205 0.006942957 -0.001229509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042824 -0.006035183 -0.006521318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007764295 -0.003742783 0.003269437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920193 -0.002294469 0.001772825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479338 -0.015120493 -0.005766810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003214214 -0.006050562 -0.005220378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000346454 0.007287768 0.004949678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009335809 -0.000342013 0.000432051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002098980 -0.004962256 -0.003101475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606252 0.005801952 -0.005689364</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050715336</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010638837</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">-539.171194471645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171244629195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050157550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171244428908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470449922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226021014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171469635382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000814540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470749550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001114168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470783197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470798231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470798930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470798974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470798980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171470798992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-539.171470799</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.364615797175e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.618840007045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.623507658008e+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=62531841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86090 IEndB=       86090 NGot=   402653184 MDV=   341775244</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775244 LenY=   341752899</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=  11026 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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-18.772072 -18.746520 -9.979453 -9.968679 -9.933559 -9.918824 -9.913734 -9.904705 -9.902462 -9.896840 -9.896191 -9.886036 -0.941175 -0.936718 -0.784849 -0.723700 -0.694354 -0.677212 -0.628082 -0.595246 -0.575198 -0.507389 -0.487850 -0.483605 -0.457338 -0.420229 -0.409856 -0.398522 -0.388393 -0.385374 -0.373919 -0.361261 -0.358789 -0.346640 -0.341412 -0.336942 -0.323914 -0.317142 -0.306582 -0.297382 -0.293049 -0.232852 -0.230601 -0.210126 -0.192999 -0.084177 -0.013656 0.011914 0.030434 0.077347 0.090622 0.103049 0.113421 0.119287 0.121263 0.127973 0.129537 0.132366 0.140096 0.154329 0.158330 0.165351 0.176705 0.177471 0.186745 0.195966 0.204755 0.216876 0.224292 0.240209 0.249189 0.262688 0.265339 0.274121 0.280388 0.288153 0.305017 0.310789 0.314050 0.320104 0.334564 0.341629 0.355157 0.357332 0.380640 0.394525 0.402375 0.417328 0.420134 0.429477 0.435452 0.455342 0.467886 0.479535 0.502540 0.513008 0.541521 0.552771 0.559866 0.569084 0.607635 0.617556 0.631993 0.661483 0.683937 0.747644 0.776689 0.804968 0.827234 0.836360 0.854679 0.873699 0.887975 0.916850 0.941219 0.944249 0.980062 1.007454 1.010122 1.039714 1.060408 1.078203 1.081017 1.103792 1.116727 1.126475 1.143121 1.151425 1.178754 1.261814 1.278467 1.337768 1.370432 1.404789 1.669101 1.722115 22.328119 22.439036 22.544764 22.557639 22.610575 22.618529 22.652451 22.663180 22.719944 22.750294 41.490114 41.564384</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">29.118579 29.117027 15.955728 15.959891 15.954732 15.953661 15.955721 15.956554 15.954576 15.956184 15.957892 15.957043 2.576010 2.580504 1.580581 1.467568 1.439542 1.486387 1.528987 1.645752 1.536214 1.486357 1.299857 1.426208 1.204126 1.291126 1.543765 1.075665 1.176762 1.049370 1.223882 1.425004 1.002752 1.396717 1.910017 1.506941 1.218107 1.428037 1.457978 1.619068 1.629995 2.016193 1.673722 1.337604 2.192403 1.817289 1.470598 1.662704 1.394816 1.077861 1.486870 1.114280 1.222001 1.080086 1.132079 1.283157 1.311234 1.257420 1.296757 1.033421 1.200524 1.164902 1.270808 1.163619 1.210595 1.277723 1.299940 1.366631 1.409880 1.386054 1.490303 1.573691 1.318527 1.439960 1.242130 1.430225 1.654524 1.710950 1.728521 1.861194 2.268873 1.743531 1.583495 1.648542 1.626916 1.439742 1.710451 1.666086 2.071918 1.697379 1.951397 2.229317 2.805685 2.358103 2.124038 1.951505 2.436718 1.958118 1.829521 2.836098 3.104647 1.766713 2.331861 2.414767 2.169024 2.553579 2.573614 2.547205 2.548212 2.837652 2.950643 3.071415 2.877031 3.067469 2.977829 3.014511 2.598685 2.924708 2.946371 2.736670 2.687949 2.605282 2.610082 2.638809 2.737997 2.844297 2.714719 2.817088 2.733677 2.591746 2.636503 2.757820 2.748247 2.998351 4.837584 5.106913 57.415126 57.401602 57.409391 57.408194 57.398931 57.391620 57.389128 57.381537 57.390419 57.399852 105.849990 105.842580</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.364615797175D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1517.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T11:18:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.412366 -0.177907 -0.225229 0.263337 -0.548571 0.172960 -0.008485 -0.608731 -0.819506 -0.156756 -0.152870 -0.740181 0.220618 0.254307 0.276728 0.208273 0.247245 0.236612 0.236807 0.248752 0.343912 0.234902 0.234449 0.221367 0.220201 0.230132</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.91882 -9.91373 -9.90471 -9.90246 -9.89684 -9.89619 -9.88604 -0.94117 -0.93672 -0.78485 -0.72370 -0.69435 -0.67721 -0.62808 -0.59525 -0.57520 -0.50739 -0.48785 -0.48360 -0.45734 -0.42023 -0.40986 -0.39852 -0.38839 -0.38537 -0.37392 -0.36126 -0.35879 -0.34664 -0.34141 -0.33694 -0.32391 -0.31714 -0.30658 -0.29738 -0.29305 -0.23285 -0.23060 -0.21013 -0.19300</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">1.13240 0.85942 0.94906 0.91923 1.25594 1.10604 1.06276 0.45038 0.33941 0.36869 1.13254 0.85914 0.97738 0.85896 1.17259 1.16105 1.03283 0.35448 0.29171 0.36473 1.17444 0.81407 0.73890 0.60069 0.91126 0.87855 0.75695 0.17409 0.10101 0.06973 1.17450 0.81385 0.75964 0.42840 0.88790 0.90237 0.74728 -0.08056 -0.05632 0.15113 1.17423 0.81415 0.72694 0.63734 0.87740 0.88283 0.93760 0.13244 0.12460 0.23325 1.17445 0.81385 0.75580 0.42720 0.88927 0.89703 0.78579 -0.08589 -0.03228 0.18603 1.17467 0.81378 0.79384 0.35762 0.84874 0.88769 0.71681 0.10951 0.11165 0.16301 1.17422 0.81419 0.72138 0.71282 0.86447 0.93910 0.89308 0.10265 0.23434 0.14641 1.17417 0.81432 0.72211 0.72446 0.93421 0.88007 0.92746 0.26002 0.15365 0.23741 1.17448 0.81410 0.75592 0.46339 0.86065 0.87233 0.83992 0.08756 0.15722 0.13037 1.17449 0.81418 0.75956 0.47503 0.86080 0.87112 0.83725 0.07777 0.13803 0.13362 1.17423 0.81437 0.72671 0.70816 0.90400 0.92372 0.89327 0.19090 0.22822 0.17334 0.51432 0.25985 0.50863 0.24347 0.50060 0.22506 0.51060 0.28231 0.50768 0.25073 0.50370 0.24326 0.50695 0.26296 0.50928 0.24446 0.49010 0.16408 0.51583 0.25873 0.51457 0.25967 0.50727 0.27147 0.51050 0.27037 0.50675 0.26567</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.443329 -0.205404 -0.219696 0.271820 -0.540794 0.188773 0.022685 -0.602649 -0.827874 -0.155940 -0.141842 -0.736906 0.225828 0.247907 0.274349 0.207093 0.241587 0.253042 0.230091 0.246260 0.345818 0.225445 0.225761 0.221259 0.219134 0.227580</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.08624329e-01 -1.67574121e+00 2.37052863e-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">-1.8011 -4.2593 0.6025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.3314 -74.0259 -74.8278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1142 -4.8700 -1.3748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0637 -3.6309 -4.4327 4.1142 -4.8700 -1.3748</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.5673 -19.5137 0.6653 -23.0912 -3.0613 0.9021 5.7488 2.6844 -12.6969 -3.3073</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2169.2537 -814.6713 -392.3370 71.8556 -31.3319 -15.5204 -13.3685 2.3175 -2.8652 -465.2009 -468.3893 -178.8039 30.0308 13.8083 1.0796</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">-539.1714708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.084E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9951281,-2.6994939,-3.2956342,3.0587809,-3.6207006,-1.0221293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7086243 -1.6757412 0.2370529</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="-2.9369077"
                        y3="-0.53983998"
                        z3="-1.51163773">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021679 -0.000014711 -0.000012674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014053 -0.000028869 -0.000003940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028169 -0.000044290 0.000025888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024887 0.000054956 -0.000055863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042684 0.000013779 -0.000016878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012371 -0.000068505 0.000040979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027065 0.000075597 0.000005150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027302 0.000023338 -0.000031594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007409 -0.000040198 -0.000004662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001514 -0.000007553 0.000010996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010549 0.000011859 -0.000000520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010403 0.000003068 -0.000003759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007896 -0.000000227 -0.000004387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003168 -0.000008897 -0.000004315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003625 -0.000016874 -0.000007179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000694 0.000006787 0.000012215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004205 0.000008557 0.000002215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001542 0.000005849 0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007595 0.000000825 0.000013525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008668 0.000007205 0.000003472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010093 -0.000004410 -0.000001572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011008 -0.000004741 0.000004824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000099 0.000007832 0.000004664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000637 0.000010226 0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002548 0.000004186 0.000006470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001214 0.000005209 0.000001626</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12813387"
                        y3="2.35928247"
                        z3="0.64227912"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.48239711"
                        y3="-0.06994797"
                        z3="-0.18436268"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.29425485"
                        y3="-0.87714668"
                        z3="0.35379048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.95228721"
                        y3="1.36883279"
                        z3="-0.32092458"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.23473507"
                        y3="-0.06792704"
                        z3="0.68190386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58009386"
                        y3="1.35166214"
                        z3="0.37287909"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12130604"
                        y3="-0.43673585"
                        z3="1.24203741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38257489"
                        y3="-2.37375482"
                        z3="0.45755564"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13566352"
                        y3="-0.69239549"
                        z3="0.13210677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2175107"
                        y3="0.09134147"
                        z3="-0.11086997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2235475"
                        y3="-0.1344531"
                        z3="-1.2165628"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.32865963"
                        y3="-0.13036014"
                        z3="0.53495479"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.61018275"
                        y3="2.141832"
                        z3="0.10862009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.81820147"
                        y3="1.59747874"
                        z3="-1.39383671"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.03684637"
                        y3="-1.3325049"
                        z3="1.88895341"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.47695088"
                        y3="0.40202598"
                        z3="1.86864164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.3837312"
                        y3="-2.83316229"
                        z3="-0.55098045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.32041102"
                        y3="-2.68961094"
                        z3="0.95617233"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.53377362"
                        y3="-2.80339582"
                        z3="1.01493338"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43742697"
                        y3="-1.38840778"
                        z3="-1.40521211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.94035315"
                        y3="-1.56282055"
                        z3="-0.51351371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.37929059"
                        y3="0.97240478"
                        z3="0.52869644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.24653782"
                        y3="-0.25476027"
                        z3="-0.80951081"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98121511"
                        y3="-1.03469548"
                        z3="-1.80901425"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2547818"
                        y3="0.73245874"
                        z3="-1.90519866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000086525</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14O2)]</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="-2.93691"
                        y3="-0.53984"
                        z3="-1.51164"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12813"
                        y3="2.35928"
                        z3="0.64228"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.4824"
                        y3="-0.06995"
                        z3="-0.18436"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.29426"
                        y3="-0.87715"
                        z3="0.35379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.95229"
                        y3="1.36883"
                        z3="-0.32093"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.23474"
                        y3="-0.06793"
                        z3="0.6819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58009"
                        y3="1.35166"
                        z3="0.37288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.12131"
                        y3="-0.43674"
                        z3="1.24204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38258"
                        y3="-2.37376"
                        z3="0.45756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13566"
                        y3="-0.6924"
                        z3="0.13211"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21751"
                        y3="0.09134"
                        z3="-0.11087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.22355"
                        y3="-0.13445"
                        z3="-1.21656"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.32866"
                        y3="-0.13036"
                        z3="0.53496"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.61018"
                        y3="2.14183"
                        z3="0.10862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8182"
                        y3="1.59748"
                        z3="-1.39384"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.03685"
                        y3="-1.33251"
                        z3="1.88895"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.47695"
                        y3="0.40203"
                        z3="1.86864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.38373"
                        y3="-2.83316"
                        z3="-0.55098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.32041"
                        y3="-2.68961"
                        z3="0.95617"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.53377"
                        y3="-2.8034"
                        z3="1.01493"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43743"
                        y3="-1.38841"
                        z3="-1.40521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.94035"
                        y3="-1.56282"
                        z3="-0.51351"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.37929"
                        y3="0.97241"
                        z3="0.5287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.24654"
                        y3="-0.25476"
                        z3="-0.80951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.98122"
                        y3="-1.03469"
                        z3="-1.80901"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.25478"
                        y3="0.73246"
                        z3="-1.9052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13065.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=000086525-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000086525</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000168 0.000048 0.077251 0.033861</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">-1.369216e-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">680.8561785642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-2.936908"
                                 y3="-0.53984"
                                 z3="-1.511638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.128134"
                                 y3="2.359282"
                                 z3="0.642279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.482397"
                                 y3="-0.069948"
                                 z3="-0.184363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.294255"
                                 y3="-0.877147"
                                 z3="0.35379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.952287"
                                 y3="1.368833"
                                 z3="-0.320925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.234735"
                                 y3="-0.067927"
                                 z3="0.681904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.580094"
                                 y3="1.351662"
                                 z3="0.372879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.121306"
                                 y3="-0.436736"
                                 z3="1.242037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.382575"
                                 y3="-2.373755"
                                 z3="0.457556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.135664"
                                 y3="-0.692395"
                                 z3="0.132107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.217511"
                                 y3="0.091341"
                                 z3="-0.11087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.223548"
                                 y3="-0.134453"
                                 z3="-1.216563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.32866"
                                 y3="-0.13036"
                                 z3="0.534955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.610183"
                                 y3="2.141832"
                                 z3="0.10862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.818201"
                                 y3="1.597479"
                                 z3="-1.393837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.036846"
                                 y3="-1.332505"
                                 z3="1.888953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.476951"
                                 y3="0.402026"
                                 z3="1.868642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.383731"
                                 y3="-2.833162"
                                 z3="-0.55098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.320411"
                                 y3="-2.689611"
                                 z3="0.956172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.533774"
                                 y3="-2.803396"
                                 z3="1.014933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.437427"
                                 y3="-1.388408"
                                 z3="-1.405212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.940353"
                                 y3="-1.562821"
                                 z3="-0.513514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.379291"
                                 y3="0.972405"
                                 z3="0.528696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.246538"
                                 y3="-0.25476"
                                 z3="-0.809511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.981215"
                                 y3="-1.034695"
                                 z3="-1.809014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.254782"
                                 y3="0.732459"
                                 z3="-1.905199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.736956 0.000000 1.479540 3.660515 0.000000 2.508367 3.546955 1.533904 0.000000 2.455669 2.497379 1.539401 2.435708 0.000000 3.512274 2.454504 2.408819 1.372982 2.453555 0.000000 3.561426 1.260738 2.439313 2.340508 1.537717 1.493319 0.000000 4.905350 3.027180 3.893048 2.611107 3.892288 1.512817 2.616976 0.000000 3.107559 4.971720 2.632336 1.502798 3.864915 2.585481 3.811808 3.261422 0.000000 5.334431 3.688250 4.670555 3.442037 4.600570 2.512176 3.407562 1.525198 3.912914 0.000000 6.343297 3.905770 5.702663 4.637878 5.329439 3.545682 4.030413 2.550156 5.249819 1.357819 0.000000 7.177990 5.142609 6.785226 5.784786 6.418954 4.846121 5.273504 3.969886 6.264644 2.547444 1.511837 0.000000 2.123602 4.261368 1.112308 2.174699 2.207830 3.098042 3.126863 4.516196 2.970868 5.507904 6.581686 7.752656 0.000000 3.150135 2.798295 2.234757 3.302425 1.102208 3.294608 2.194416 4.675217 4.692473 5.527790 6.181804 7.323760 2.420915 0.000000 2.415267 2.917933 2.164324 3.074491 1.105169 3.096715 2.171318 4.441460 4.403195 4.817165 5.410439 6.287587 2.997858 1.783517 0.000000 5.289901 4.001155 4.275250 2.828093 4.595183 2.161722 3.481053 1.108168 2.997782 2.168790 3.283585 4.608105 4.726109 5.342417 5.245265 0.000000 5.638755 2.674720 4.484866 3.407439 4.181936 2.135198 2.714876 1.105730 4.227649 2.155740 2.654156 4.165344 5.015581 4.777998 4.788622 1.789610 0.000000 2.931646 5.538147 2.996135 2.156991 4.246521 3.238320 4.360287 3.902945 1.108242 4.175600 5.469721 6.258403 3.502448 5.166219 4.530977 3.750258 4.950203 0.000000 3.330416 5.620073 2.861764 2.168153 4.270534 3.361323 4.438561 4.123419 1.108115 4.952228 6.288152 7.353435 2.782760 4.913772 4.914662 3.739384 4.981042 1.780304 0.000000 4.157199 5.218260 3.564713 2.173908 4.604801 2.771845 4.204627 2.896885 1.102599 3.515908 4.870223 5.893636 3.897036 5.439500 5.178767 2.322559 3.878990 1.781964 1.791221 0.000000 0.990915 5.563329 2.034918 2.819337 3.314166 4.044374 4.339809 5.356832 2.943337 5.822983 6.939249 7.765213 2.314900 3.929200 3.396696 5.556417 6.170485 2.652300 2.918388 4.036148 0.000000 5.082363 4.472459 4.679501 3.418341 4.876918 2.897368 3.953803 2.240729 3.555621 1.101188 2.128264 2.783432 5.560012 5.900753 4.988907 2.577056 3.122504 3.558750 4.645831 3.161721 5.453995 0.000000 6.807659 3.536432 5.996194 5.029261 5.413385 3.763901 3.980558 2.755545 5.820414 2.115526 1.100678 2.232450 6.797995 6.117011 5.576807 3.556678 2.395764 6.191480 6.788203 5.459412 7.468673 3.095822 0.000000 8.218457 5.927813 7.756378 6.672526 7.395800 5.683624 6.158594 4.610803 7.073948 3.279589 2.173669 1.107553 8.680846 8.265270 7.326852 5.115149 4.670509 7.118670 8.142779 6.575420 8.777885 3.567842 2.604485 0.000000 6.942171 5.689829 6.734130 5.703782 6.572503 4.991347 5.591144 4.224399 5.975003 2.700218 2.175981 1.104608 7.729572 7.564005 6.382314 4.736345 4.675538 5.796532 7.077817 5.611426 7.438039 2.474339 3.139371 1.791186 0.000000 7.313962 5.115215 6.999622 6.203682 6.437593 5.243041 5.380435 4.592470 6.856455 3.266724 2.169465 1.107579 8.012952 7.291745 6.155556 5.386537 4.697596 6.807378 7.945513 6.630212 7.994882 3.544246 2.597673 1.777277 1.790789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14O2</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="2.957007"
                                 y3="-0.431276"
                                 z3="1.49052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.231527"
                                 y3="2.430737"
                                 z3="-0.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.481539"
                                 y3="0.079884"
                                 z3="0.186035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.32861"
                                 y3="-0.751631"
                                 z3="-0.390331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.890343"
                                 y3="1.486706"
                                 z3="0.388757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.23506"
                                 y3="0.025789"
                                 z3="-0.681613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.519509"
                                 y3="1.44298"
                                 z3="-0.306567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.104433"
                                 y3="-0.374392"
                                 z3="-1.259738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.480934"
                                 y3="-2.236632"
                                 z3="-0.563455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.10587"
                                 y3="-0.72463"
                                 z3="-0.16398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.220107"
                                 y3="-0.000148"
                                 z3="0.114003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.214515"
                                 y3="-0.320027"
                                 z3="1.206926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.328951"
                                 y3="0.089319"
                                 z3="-0.534406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.514088"
                                 y3="2.306336"
                                 z3="-0.003687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.747564"
                                 y3="1.65927"
                                 z3="1.470993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.982234"
                                 y3="-1.234674"
                                 z3="-1.947501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.496299"
                                 y3="0.476569"
                                 z3="-1.84706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.50272"
                                 y3="-2.741952"
                                 z3="0.422638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.430992"
                                 y3="-2.488463"
                                 z3="-1.075207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.650825"
                                 y3="-2.675901"
                                 z3="-1.14111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.493357"
                                 y3="-1.251735"
                                 z3="1.345304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.872816"
                                 y3="-1.61495"
                                 z3="0.440693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.420112"
                                 y3="0.901945"
                                 z3="-0.484092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.23178"
                                 y3="-0.465038"
                                 z3="0.793624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.933253"
                                 y3="-1.235616"
                                 z3="1.757151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.282262"
                                 y3="0.511799"
                                 z3="1.935079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3429885 0.5322188 0.4598808</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= 5050 NPrTT= 25494 LenC2= 4744 LenP2D= 16294.</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= 148 RedAO= T EigKep= 1.31D-03 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26.</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">-538.886835258208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.981017173216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094181915008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.044858021814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063840848598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-538.498370922364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546487099450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.124974176643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.626603254279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.166760580879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041786404236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171033569254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004272988375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171336159981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302590727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171366728276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030568295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171371682800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004954524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435066169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063383369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171434568826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000497343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435277987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000709161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435284040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435318767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435319391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.171435319431</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">-539.171435319455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-539.171435319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.364616020843e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.618839982178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.623507662099e+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=62532385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86634 IEndB=       86634 NGot=  4160749568 MDV=  4099871084</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4099871084 LenY=  4099848739</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=  11026 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 4160749156 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=62453419.</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= 11026 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.28D+02 7.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 6.98D+01 1.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.30D-01 2.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 3.50D-05 5.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 3.86D-09 5.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 1.68D-13 5.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 1.86D-16 1.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 81 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 115.29 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">143.877 -20.341 116.722 0.220 0.089 85.261</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.012 -78.532 230.171 8.005 -7.086 141.242</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">PT692.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T20:17:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.77207 -18.74652 -9.97945 -9.96868 -9.93356 -9.91883 -9.91373 -9.90470 -9.90247 -9.89684 -9.89619 -9.88604 -0.94117 -0.93672 -0.78485 -0.72370 -0.69435 -0.67721 -0.62808 -0.59525 -0.57520 -0.50739 -0.48785 -0.48361 -0.45734 -0.42023 -0.40985 -0.39852 -0.38839 -0.38537 -0.37392 -0.36126 -0.35879 -0.34664 -0.34141 -0.33694 -0.32391 -0.31714 -0.30658 -0.29738 -0.29305 -0.23285 -0.23060 -0.21013 -0.19300</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.08418 -0.01365 0.01191 0.03043 0.07735 0.09062 0.10304 0.11341 0.11929 0.12127 0.12797 0.12953 0.13237 0.14010 0.15432 0.15832 0.16535 0.17670 0.17746 0.18674 0.19596 0.20472 0.21687 0.22428 0.24020 0.24919 0.26269 0.26532 0.27412 0.28039 0.28814 0.30502 0.31077 0.31403 0.32008 0.33455 0.34163 0.35513 0.35733 0.38064 0.39449 0.40236 0.41733 0.42012 0.42948 0.43543 0.45533 0.46788 0.47952 0.50253 0.51301 0.54151 0.55275 0.55989 0.56909 0.60764 0.61755 0.63200 0.66147 0.68392 0.74767 0.77671 0.80499 0.82726 0.83636 0.85468 0.87370 0.88796 0.91685 0.94121 0.94424 0.98005 1.00745 1.01012 1.03972 1.06041 1.07820 1.08101 1.10378 1.11674 1.12646 1.14311 1.15142 1.17875 1.26182 1.27846 1.33779 1.37042 1.40477 1.66910 1.72211 22.32812 22.43903 22.54476 22.55764 22.61058 22.61853 22.65246 22.66318 22.71994 22.75029 41.49011 41.56438</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.443324 -0.205368 -0.219709 0.271805 -0.540893 0.188743 0.022626 -0.602409 -0.827889 -0.156006 -0.141780 -0.736935 0.225820 0.247946 0.274385 0.207043 0.241546 0.253045 0.230089 0.246250 0.345822 0.225453 0.225754 0.221261 0.219140 0.227584</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.097502 -0.205368 0.006111 0.271805 -0.018562 0.188743 0.022626 -0.153820 -0.098505 0.069447 0.083974 -0.068951</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.79583152e-01 -1.63103900e+00 -3.13920433e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43877393e+02 -2.03411586e+01 1.16721971e+02 2.19582426e-01 8.89667080e-02 8.52606042e+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">-21.2617 -7.7988 -3.7286 -0.0010 -0.0007 -0.0005 24.7316 39.9258 78.8288</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">19.3409 39.7824 78.8199 94.3702 121.3954 143.6858 189.5983 206.6911 210.6416 241.3680 260.9672 295.5431 317.8852 341.7758 394.7793 491.3503 505.2527 543.8155 556.6251 609.7257 680.1291 698.0131 777.0507 830.5198 872.9082 917.2189 933.1384 971.5262 992.5899 1002.8482 1014.7533 1034.4277 1044.5905 1063.3557 1079.9684 1122.9028 1134.7955 1188.6514 1197.5577 1208.0619 1245.5679 1265.9405 1279.9108 1293.1811 1307.7198 1336.6178 1355.7233 1391.3839 1395.2571 1431.4237 1450.2871 1461.0968 1462.2481 1470.1550 1470.7437 1625.0989 1663.0234 1688.0541 2943.5250 2963.7684 2965.6965 2975.6977 3026.0744 3034.1588 3040.9252 3043.5355 3072.0518 3080.3995 3086.8332 3094.5424 3098.3874 3562.2136</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.9164 3.5741 2.4914 2.6957 2.2800 1.0401 1.4630 2.8767 3.2875 2.5329 1.1842 2.0419 4.6035 3.0640 5.0910 2.6524 2.6869 3.8692 4.8005 3.8657 3.0191 3.4305 1.7524 2.4305 2.1823 1.9220 1.8593 1.0768 2.9102 2.0363 2.1176 1.9025 1.5457 2.7141 3.2121 2.1709 1.2523 1.8816 1.1866 1.6771 1.4294 1.3001 1.8849 1.2583 1.6270 2.1220 1.6336 1.2397 1.3283 1.0896 1.0981 1.0480 1.0606 1.0626 1.0579 11.2277 8.6882 6.1271 1.0839 1.0386 1.0362 1.0610 1.0617 1.0961 1.0971 1.0978 1.0959 1.0942 1.0969 1.1011 1.0913 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0009 0.0033 0.0091 0.0141 0.0198 0.0127 0.0310 0.0724 0.0859 0.0869 0.0475 0.1051 0.2741 0.2109 0.4675 0.3773 0.4041 0.6742 0.8763 0.8467 0.8228 0.9848 0.6234 0.9877 0.9797 0.9527 0.9539 0.5988 1.6893 1.2066 1.2847 1.1994 0.9937 1.8082 2.2073 1.6128 0.9501 1.5664 1.0026 1.4420 1.3066 1.2276 1.8193 1.2398 1.6393 2.2337 1.7690 1.4141 1.5235 1.3154 1.3608 1.3181 1.3361 1.3531 1.3482 17.4704 14.1572 10.2868 5.5333 5.3753 5.3698 5.5356 5.7282 5.9452 5.9771 5.9912 6.0938 6.1174 6.1581 6.2125 6.1727 7.9722</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">2.0837 1.0735 0.3023 1.9415 0.5518 6.6781 0.5010 17.5500 0.3160 38.7204 121.6485 2.3522 7.4627 9.3620 6.8760 1.2910 12.4971 3.0750 5.0971 6.1880 4.1964 2.3208 1.5863 0.6865 6.0135 36.7721 8.2774 54.4815 38.5623 45.4738 7.6998 10.0009 0.3311 8.0624 36.8209 2.7584 3.1758 18.6565 39.3816 7.3057 1.9457 0.9927 57.5599 3.0435 16.5363 29.6034 1.9675 12.7193 35.7510 18.7552 8.1570 18.4416 18.8054 23.3476 6.9539 232.0534 7.8997 1.3443 46.9662 28.7133 37.8841 32.8543 3.4918 17.1826 26.6194 4.7715 12.2903 8.6163 18.2192 10.4001 49.3573 7.4602</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000022580 0.000025784 -0.000016657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000010159 0.000019222 -0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000035494 -0.000028286 -0.000123707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000017788 0.000045012 -0.000011020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000013352 0.000013607 0.000024332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000022382 0.000004245 0.000017351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000017315 -0.000014677 -0.000016828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000068828 -0.000057169 0.000018098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000068521 0.000061029 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000004649 0.000016584 -0.000001899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000046878 0.000041613 0.000035450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000408 0.000003483 0.000016483</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.128134"
                        y3="2.359282"
                        z3="0.642279"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.482397"
                        y3="-0.069948"
                        z3="-0.184363"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.294255"
                        y3="-0.877147"
                        z3="0.35379"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.952287"
                        y3="1.368833"
                        z3="-0.320925"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.234735"
                        y3="-0.067927"
                        z3="0.681904"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.580094"
                        y3="1.351662"
                        z3="0.372879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.121306"
                        y3="-0.436736"
                        z3="1.242037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.382575"
                        y3="-2.373755"
                        z3="0.457556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.135664"
                        y3="-0.692395"
                        z3="0.132107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.217511"
                        y3="0.091341"
                        z3="-0.11087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.223548"
                        y3="-0.134453"
                        z3="-1.216563"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.32866"
                        y3="-0.13036"
                        z3="0.534955"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.610183"
                        y3="2.141832"
                        z3="0.10862"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.818201"
                        y3="1.597479"
                        z3="-1.393837"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.036846"
                        y3="-1.332505"
                        z3="1.888953"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.476951"
                        y3="0.402026"
                        z3="1.868642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.383731"
                        y3="-2.833162"
                        z3="-0.55098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.320411"
                        y3="-2.689611"
                        z3="0.956172"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.533774"
                        y3="-2.803396"
                        z3="1.014933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.437427"
                        y3="-1.388408"
                        z3="-1.405212"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.940353"
                        y3="-1.562821"
                        z3="-0.513514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.379291"
                        y3="0.972405"
                        z3="0.528696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.246538"
                        y3="-0.25476"
                        z3="-0.809511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.981215"
                        y3="-1.034695"
                        z3="-1.809014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.254782"
                        y3="0.732459"
                        z3="-1.905199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,11,10,8,5,4,6,3,7,1,2/CRV:3.3,4.3,7.3,8.3,10.3,12.1/rA:26OO1CC3CC3C3CCC3C3CHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s2s5s6;s6;s4;s8;s10;s11;s3;s5;s5;s8;s8;s9;s9;s9;s1;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
