<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282175</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.7600"
                        y3="-1.32874"
                        z3="-0.13326"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.87246"
                        y3="-1.56903"
                        z3="0.54053"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.29982"
                        y3="1.41842"
                        z3="-1.09192"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13007"
                        y3="-0.29459"
                        z3="-0.66859"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.75902"
                        y3="0.9185"
                        z3="-1.00177"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.14766"
                        y3="0.60738"
                        z3="-0.42142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1735"
                        y3="-0.04797"
                        z3="0.42225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04934"
                        y3="-0.83889"
                        z3="0.06362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.55602"
                        y3="1.51841"
                        z3="0.72844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.33144"
                        y3="0.80186"
                        z3="-0.05123"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.52028"
                        y3="0.83123"
                        z3="0.86332"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.58037"
                        y3="-0.76172"
                        z3="-1.56967"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.80527"
                        y3="1.0770"
                        z3="-2.09501"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.3318"
                        y3="1.85657"
                        z3="-0.60218"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.9249"
                        y3="0.65366"
                        z3="-1.22451"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.53066"
                        y3="-1.03217"
                        z3="0.80084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.69922"
                        y3="0.4223"
                        z3="1.30955"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.51266"
                        y3="1.19816"
                        z3="1.16754"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.81474"
                        y3="1.52595"
                        z3="1.53643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68304"
                        y3="2.55363"
                        z3="0.38786"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.08428"
                        y3="-0.1115"
                        z3="0.81359"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.22076"
                        y3="1.63184"
                        z3="0.57679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.24881"
                        y3="0.99042"
                        z3="1.9137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C8H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/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-15360.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=000282175.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282175</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 8 8 10 5 7 12 6 13 14 8 9 15 10 16 17 18 19 20 11 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4657 1.3932 1.1992 1.21 1.5405 1.5295 1.1104 1.5369 1.1056 1.1055 1.5286 1.5228 1.1186 1.5124 1.1134 1.1106 1.1002 1.0965 1.0972 1.5002 1.0997 1.1017 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 9 4 4 4 10 10 16 1 1 2 6 6 6 18 18 19 3 3 7 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 5 7 12 7 12 12 6 13 14 13 14 14 8 9 15 9 15 15 10 16 17 16 17 17 2 6 6 18 19 20 19 20 20 7 11 11 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.4396 106.5067 105.5188 104.2314 114.8976 112.944 111.7116 106.284 110.5419 111.5298 111.3835 112.6105 104.5913 104.6695 113.9744 110.3863 110.1017 108.1594 109.3318 112.9321 108.5913 110.2883 110.9516 109.8262 103.8656 118.5112 110.3248 131.1556 111.1237 112.2856 111.1695 107.1999 107.329 107.4885 122.383 122.3463 115.2702 111.2279 111.0715 112.9929 106.5665 107.1432 107.5202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 8 4 4 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 9 9 15 15 5 5 5 8 8 8 15 15 15 4 4 16 16 17 17 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">4 4 4 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 7 12 2 6 6 13 14 6 13 14 6 13 14 10 16 17 10 16 17 10 16 17 8 9 15 8 9 15 8 9 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 3 11 3 11 3 11 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-7.7583 114.7889 -127.4029 -177.5858 3.3505 8.9452 -112.059 132.0259 -107.4902 131.5055 15.5905 122.7662 1.7619 -114.1531 169.1505 45.6494 -67.5486 -73.8508 162.6481 49.4501 56.495 -67.006 179.7959 -6.9237 113.4224 -123.0897 113.5382 -126.1157 -2.6277 -129.3229 -8.9768 114.5111 2.4763 -176.4309 -120.4166 60.6762 120.175 -58.7321 -174.8047 -54.7428 65.7207 -57.5542 62.5077 -177.0288 61.1378 -178.8003 -58.3368 13.0298 -167.2161 135.2164 -45.0295 -110.5267 69.2274 -106.0405 12.4794 133.4068 74.2053 -167.2748 -46.3474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3887 LenP2D= 13725.</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= 134 RedAO= T EigKep= 2.83D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 135</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00085 0.00230 0.00395 0.00469 0.00746 0.00763 0.02327 0.02566 0.03494 0.03897 0.04067 0.04270 0.04397 0.04975 0.05276 0.05587 0.05710 0.05809 0.06419 0.07187 0.07327 0.07455 0.08135 0.08681 0.09524 0.12881 0.14664 0.15376 0.15915 0.16019 0.16082 0.16232 0.16359 0.16543 0.19718 0.21794 0.22224 0.23426 0.25031 0.25253 0.27883 0.28612 0.29449 0.30341 0.31195 0.31797 0.31966 0.32357 0.32378 0.32783 0.32859 0.33034 0.33273 0.33567 0.33672 0.33821 0.34011 0.34275 0.34685 0.36280 0.42710 0.86792 1.03470</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40391113D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191045 0.00000230 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000729 0.00000712 0.00000712</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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:double" dictRef="g:lastval" size="125">2.83245 2.67222 2.34588 2.38300 2.94214 2.90418 2.08148 2.93099 2.08328 2.08153 2.90869 2.92930 2.08774 2.89445 2.09462 2.09648 2.08592 2.08943 2.08682 2.87658 2.09351 2.08071 2.08810 1.93164 1.84462 1.87677 1.85093 2.02106 1.94879 1.91131 1.84006 1.91306 1.93919 1.93461 1.96595 1.87148 1.82871 2.01198 1.94311 1.92206 1.86763 1.88511 1.97565 1.90788 1.93520 1.90020 1.89869 1.84110 2.12352 1.92094 2.23860 1.92681 1.94672 1.92412 1.88422 1.89463 1.88583 2.12224 2.12766 2.03316 1.90969 1.92452 1.94692 1.89239 1.86671 1.92194 -0.23558 1.93297 -2.30668 -3.07440 0.05144 0.32034 -1.76278 2.45515 -1.75485 2.44522 0.37996 2.32517 0.24205 -1.82320 2.91608 0.79481 -1.22771 -1.30966 2.85226 0.82974 0.91235 -1.20893 3.05174 -0.28763 1.82781 -2.30045 1.78112 -2.38662 -0.23170 -2.40513 -0.28969 1.86523 0.15436 -3.00431 -2.01931 1.10520 2.21911 -0.93956 -3.05278 -0.95791 1.13719 -0.98874 1.10613 -3.08196 1.04512 3.13999 -1.04810 0.11188 -3.01312 2.23747 -0.88753 -2.04767 1.11051 -1.81023 0.26970 2.41100 1.31472 -2.88854 -0.74724</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00003 -0.00004 -0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00008 0.00004 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00003 0.00005 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00002 0.00007 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">-0.00009 0.00029 -0.00009 -0.00002 -0.00010 0.00003 0.00006 -0.00009 -0.00005 -0.00005 -0.00025 0.00000 0.00006 0.00004 -0.00013 0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00010 -0.00003 -0.00004 -0.00015 0.00011 0.00003 -0.00001 -0.00012 0.00015 -0.00014 -0.00002 -0.00007 -0.00001 0.00014 0.00009 -0.00005 0.00006 0.00016 -0.00010 0.00004 -0.00010 -0.00004 0.00016 -0.00006 0.00032 -0.00052 0.00016 -0.00015 -0.00016 0.00030 -0.00007 0.00004 -0.00009 0.00000 0.00010 0.00003 -0.00006 -0.00006 0.00013 -0.00012 0.00003 -0.00019 0.00020 -0.00002 0.00011 -0.00035 -0.00039 -0.00015 0.00011 -0.00049 0.00104 0.00113 0.00107 0.00101 0.00111 0.00105 0.00092 0.00102 0.00096 -0.00140 -0.00190 -0.00215 -0.00152 -0.00202 -0.00227 -0.00157 -0.00207 -0.00232 -0.00130 -0.00143 -0.00139 -0.00140 -0.00153 -0.00149 -0.00120 -0.00133 -0.00128 0.00112 0.00046 0.00114 0.00048 0.00129 0.00063 -0.00066 -0.00068 -0.00068 -0.00077 -0.00079 -0.00079 -0.00084 -0.00086 -0.00086 0.00260 0.00216 0.00301 0.00258 0.00310 0.00266 -0.00008 0.00011 0.00014 0.00036 0.00055 0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00014 -0.00006 -0.00001 0.00007 0.00003 -0.00012 -0.00004 0.00006 0.00007 0.00009 -0.00009 0.00025 -0.00004 -0.00014 0.00004 -0.00001 -0.00001 -0.00007 -0.00002 -0.00011 0.00004 0.00002 0.00004 0.00004 -0.00015 0.00010 0.00021 -0.00001 -0.00001 -0.00011 -0.00004 -0.00017 -0.00005 -0.00001 0.00032 -0.00006 0.00002 0.00011 -0.00007 -0.00001 0.00017 -0.00020 -0.00022 0.00004 0.00004 0.00050 -0.00033 0.00000 0.00008 -0.00003 -0.00004 -0.00007 0.00003 -0.00005 -0.00002 0.00003 0.00009 -0.00017 0.00003 0.00014 0.00011 -0.00014 0.00026 -0.00008 -0.00013 -0.00003 -0.00052 -0.00056 -0.00054 -0.00040 0.00035 0.00047 0.00059 0.00080 0.00046 0.00058 0.00079 0.00063 0.00075 0.00096 0.00056 0.00003 -0.00001 0.00043 -0.00009 -0.00013 0.00032 -0.00021 -0.00025 -0.00030 -0.00023 -0.00048 -0.00053 -0.00046 -0.00070 -0.00039 -0.00033 -0.00057 -0.00002 0.00079 -0.00016 0.00065 -0.00001 0.00080 -0.00068 -0.00073 -0.00064 -0.00059 -0.00064 -0.00055 -0.00050 -0.00056 -0.00047 0.00141 0.00130 0.00168 0.00156 0.00176 0.00165 0.00075 0.00064 0.00068 0.00086 0.00075 0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00004 0.00021 -0.00010 0.00005 -0.00006 -0.00009 0.00002 -0.00002 0.00002 0.00004 -0.00034 0.00025 0.00002 -0.00011 -0.00008 0.00005 -0.00006 -0.00012 -0.00008 -0.00014 -0.00002 -0.00009 0.00000 0.00002 -0.00028 0.00020 0.00023 -0.00003 -0.00014 0.00004 -0.00014 -0.00019 -0.00014 -0.00003 0.00045 0.00004 -0.00002 0.00017 0.00008 -0.00012 0.00020 -0.00030 -0.00025 0.00020 -0.00003 0.00082 -0.00085 0.00016 -0.00008 -0.00017 0.00025 -0.00014 0.00007 -0.00014 -0.00002 0.00013 0.00012 -0.00023 -0.00003 0.00026 -0.00001 -0.00011 0.00007 0.00012 -0.00015 0.00008 -0.00087 -0.00095 -0.00069 -0.00028 -0.00014 0.00150 0.00171 0.00188 0.00146 0.00168 0.00184 0.00155 0.00176 0.00193 -0.00084 -0.00187 -0.00217 -0.00108 -0.00211 -0.00240 -0.00125 -0.00228 -0.00257 -0.00160 -0.00167 -0.00187 -0.00193 -0.00199 -0.00219 -0.00160 -0.00166 -0.00186 0.00110 0.00125 0.00098 0.00113 0.00128 0.00143 -0.00135 -0.00142 -0.00133 -0.00134 -0.00142 -0.00133 -0.00134 -0.00142 -0.00132 0.00401 0.00346 0.00469 0.00414 0.00486 0.00430 0.00067 0.00074 0.00082 0.00123 0.00130 0.00137</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.83249 2.67243 2.34579 2.38304 2.94209 2.90409 2.08151 2.93097 2.08330 2.08157 2.90835 2.92955 2.08776 2.89434 2.09453 2.09653 2.08586 2.08931 2.08674 2.87643 2.09349 2.08062 2.08811 1.93166 1.84434 1.87696 1.85117 2.02103 1.94865 1.91135 1.83992 1.91287 1.93905 1.93458 1.96640 1.87152 1.82870 2.01215 1.94320 1.92194 1.86783 1.88481 1.97540 1.90808 1.93518 1.90102 1.89783 1.84126 2.12344 1.92077 2.23885 1.92667 1.94678 1.92398 1.88420 1.89476 1.88595 2.12201 2.12763 2.03343 1.90968 1.92441 1.94700 1.89250 1.86656 1.92202 -0.23644 1.93202 -2.30737 -3.07468 0.05130 0.32183 -1.76106 2.45703 -1.75339 2.44690 0.38181 2.32671 0.24381 -1.82128 2.91524 0.79293 -1.22988 -1.31073 2.85015 0.82734 0.91110 -1.21121 3.04917 -0.28923 1.82614 -2.30232 1.77920 -2.38861 -0.23389 -2.40673 -0.29135 1.86337 0.15546 -3.00306 -2.01833 1.10633 2.22040 -0.93813 -3.05412 -0.95933 1.13586 -0.99009 1.10470 -3.08329 1.04378 3.13857 -1.04942 0.11590 -3.00966 2.24216 -0.88340 -2.04282 1.11482 -1.80955 0.27044 2.41182 1.31594 -2.88725 -0.74587</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">0.000078 0.000021 0.007550 0.001911</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.691039e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 8 8 10 5 7 12 6 13 14 8 9 15 10 16 17 18 19 20 11 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4989 1.4141 1.2414 1.261 1.5569 1.5368 1.1015 1.551 1.1024 1.1015 1.5392 1.5501 1.1048 1.5317 1.1084 1.1094 1.1038 1.1057 1.1043 1.5222 1.1078 1.1011 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 1 1 1 5 5 7 4 4 4 6 6 13 5 5 5 8 8 9 4 4 4 10 10 16 1 1 2 6 6 6 18 18 19 3 3 7 10 10 10 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">8 5 7 12 7 12 12 6 13 14 13 14 14 8 9 15 9 15 15 10 16 17 16 17 17 2 6 6 18 19 20 19 20 20 7 11 11 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.6745 105.6889 107.5307 106.0507 115.798 111.6573 109.51 105.4276 109.6103 111.1074 110.8452 112.6408 107.228 104.7776 115.2782 111.3323 110.126 107.0074 108.0089 113.1964 109.3134 110.879 108.8734 108.7867 105.4874 121.6688 110.0617 128.2622 110.398 111.5387 110.2441 107.9581 108.5541 108.0502 121.5953 121.9059 116.4917 109.4173 110.2669 111.5505 108.4257 106.9546 110.119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 8 8 4 4 1 1 1 7 7 7 12 12 12 1 1 1 5 5 5 12 12 12 4 4 4 13 13 13 14 14 14 5 5 9 9 15 15 5 5 5 8 8 8 15 15 15 4 4 16 16 17 17 3 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 4 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 7 12 2 6 6 13 14 6 13 14 6 13 14 10 16 17 10 16 17 10 16 17 8 9 15 8 9 15 8 9 15 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 3 11 3 11 3 11 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-13.4975 110.7511 -132.1629 -176.1501 2.9471 18.354 -100.9996 140.67 -100.5457 140.1007 21.7703 133.2222 13.8686 -104.4618 167.0791 45.5391 -70.3426 -75.0377 163.4223 47.5405 52.2735 -69.2665 174.8518 -16.4799 104.7257 -131.8061 102.0508 -136.7435 -13.2753 -137.8037 -16.5981 106.8701 8.8442 -172.1344 -115.6979 63.3235 127.1458 -53.8328 -174.9112 -54.884 65.1561 -56.6509 63.3763 -176.5836 59.8811 179.9084 -60.0515 6.4103 -172.639 128.1973 -50.852 -117.3231 63.6276 -103.7183 15.4525 138.1402 75.3278 -165.5014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="-0.760002"
                                 y3="-1.328743"
                                 z3="-0.133262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.872456"
                                 y3="-1.569034"
                                 z3="0.540526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.29982"
                                 y3="1.418421"
                                 z3="-1.091918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.13007"
                                 y3="-0.294592"
                                 z3="-0.668589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.759021"
                                 y3="0.918499"
                                 z3="-1.001768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.147658"
                                 y3="0.607375"
                                 z3="-0.42142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.173497"
                                 y3="-0.047965"
                                 z3="0.422252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.049335"
                                 y3="-0.838888"
                                 z3="0.063623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.556018"
                                 y3="1.518412"
                                 z3="0.728439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.33144"
                                 y3="0.801858"
                                 z3="-0.051233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.520281"
                                 y3="0.831226"
                                 z3="0.863319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.580374"
                                 y3="-0.76172"
                                 z3="-1.569669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.805274"
                                 y3="1.077002"
                                 z3="-2.095012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.331798"
                                 y3="1.856565"
                                 z3="-0.602177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.924902"
                                 y3="0.653659"
                                 z3="-1.224509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.530657"
                                 y3="-1.032172"
                                 z3="0.800841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.699219"
                                 y3="0.422304"
                                 z3="1.309551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.512655"
                                 y3="1.198162"
                                 z3="1.167543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.81474"
                                 y3="1.525948"
                                 z3="1.536428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.683043"
                                 y3="2.553626"
                                 z3="0.387855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.084281"
                                 y3="-0.111502"
                                 z3="0.813588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.220759"
                                 y3="1.631835"
                                 z3="0.576793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.248807"
                                 y3="0.990424"
                                 z3="1.9137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.230290 0.000000 4.222374 6.192108 0.000000 1.465698 3.478696 2.796683 0.000000 2.409232 3.610138 3.100735 1.540481 0.000000 2.399412 2.487454 4.570276 2.462251 1.536852 0.000000 2.384828 4.324046 2.389896 1.529542 2.587762 3.488742 0.000000 1.393234 1.199199 5.034468 2.362668 2.426598 1.528598 3.337787 0.000000 3.474837 3.109303 5.186797 3.528986 2.565679 1.522801 4.056670 2.501114 0.000000 3.755423 5.749073 1.210031 2.535618 3.235440 4.498575 1.512356 4.679362 5.000858 0.000000 4.896883 6.836119 2.378503 3.886867 4.668896 5.816029 2.544585 5.869363 6.116521 1.500204 0.000000 2.044844 4.126344 2.817402 1.110373 2.222527 3.261143 2.197496 3.096606 4.507467 2.795828 4.135210 0.000000 3.104532 4.268584 3.280910 2.188794 1.105642 2.196236 3.393774 3.142933 3.351391 3.753893 5.246194 2.361547 0.000000 3.247988 4.415364 2.712421 2.201184 1.105514 2.211447 2.634882 3.264765 2.613817 2.916982 4.247059 2.936582 1.749415 0.000000 3.131698 2.838743 5.282060 3.246703 2.193352 1.118572 4.472245 2.157220 2.167459 5.387733 6.777237 3.795971 2.330197 2.925486 0.000000 2.491510 4.443353 3.190541 2.159836 3.506728 4.208567 1.113354 3.660217 4.817845 2.175075 2.726675 2.568171 4.276816 3.712412 5.176493 0.000000 2.697629 4.160972 3.053068 2.179658 2.777565 3.336948 1.110582 3.270702 3.483635 2.158689 2.885261 3.115437 3.779309 2.602845 4.428232 1.750878 0.000000 3.956569 2.908673 6.240076 4.343862 3.516621 2.176476 4.905947 2.740350 1.100239 5.982969 7.049070 5.299656 4.241327 3.699088 2.522667 5.526650 4.285091 0.000000 3.471253 3.418991 4.883582 3.458143 2.815311 2.188100 3.556424 2.795825 1.096538 4.498420 5.422007 4.540687 3.795778 2.623367 3.100987 4.275131 2.754903 1.768173 0.000000 4.363764 4.129832 5.320464 4.140293 2.882109 2.174731 4.652135 3.466391 1.097179 5.329778 6.455537 5.047109 3.445441 2.644695 2.503615 5.548313 4.102652 1.770156 1.768981 0.000000 5.083825 7.113027 3.025875 4.226837 5.273897 6.393676 2.937660 6.221960 6.837941 2.157451 1.099684 4.287197 5.812077 5.037800 7.339479 2.714552 3.462596 7.717120 6.164592 7.285659 0.000000 5.837566 7.782068 2.553458 4.689972 5.272467 6.527073 3.483018 6.758838 6.779422 2.157036 1.101699 4.856831 5.719037 4.708105 7.433841 3.792595 3.794884 7.768060 6.112230 6.967631 1.764631 0.000000 5.063511 6.775418 3.180801 4.248059 4.956593 5.892482 2.758547 5.902497 5.948076 2.176713 1.096514 4.724871 5.702003 4.461005 6.933718 2.877740 2.681074 6.805680 5.105745 6.321285 1.767061 1.772969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2152430 0.6040076 0.5537323</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-9.97132 -9.93121 -9.92046 -9.91185 -9.90688 -9.90027 -1.02353 -0.99827 -0.95431 -0.75648 -0.73504 -0.69288 -0.64628 -0.60901 -0.56103 -0.50279 -0.49694 -0.46892 -0.43536 -0.43330 -0.42275 -0.41095 -0.39867 -0.38735 -0.38155 -0.37029 -0.36448 -0.35178 -0.34868 -0.33811 -0.32983 -0.30775 -0.30098 -0.29911 -0.25287 -0.22591 -0.21477</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.07008 -0.03531 0.04650 0.06714 0.08719 0.09394 0.09684 0.10048 0.11251 0.12273 0.13340 0.14234 0.15009 0.15490 0.16582 0.16811 0.17255 0.18095 0.19358 0.20451 0.21735 0.22842 0.23475 0.24528 0.25635 0.26430 0.28149 0.28866 0.30556 0.31361 0.31707 0.33387 0.34439 0.35835 0.37703 0.39135 0.39682 0.41531 0.41891 0.43713 0.44372 0.45187 0.46203 0.46919 0.52658 0.53659 0.54913 0.56304 0.61173 0.64068 0.65893 0.71367 0.74523 0.78795 0.81411 0.81968 0.84573 0.85762 0.87927 0.89357 0.89946 0.93502 0.95874 0.98848 1.00986 1.03124 1.03860 1.06693 1.08326 1.09045 1.10437 1.12290 1.15254 1.18166 1.27054 1.30065 1.39848 1.41785 1.61886 1.67059 1.74459 22.37850 22.42020 22.50755 22.55017 22.61441 22.61943 22.65799 22.67469 41.50712 41.52206 41.55530</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="134">-18.79732 -18.77190 -18.75517 -10.02044 -10.00485 -9.97132 -9.93121 -9.92046 -9.91185 -9.90688 -9.90027 -1.02353 -0.99827 -0.95431 -0.75648 -0.73504 -0.69288 -0.64628 -0.60901 -0.56103 -0.50279 -0.49694 -0.46892 -0.43536 -0.43330 -0.42275 -0.41095 -0.39867 -0.38735 -0.38155 -0.37029 -0.36448 -0.35178 -0.34868 -0.33811 -0.32983 -0.30775 -0.30098 -0.29911 -0.25287 -0.22591 -0.21477 -0.07008 -0.03531 0.04650 0.06714 0.08719 0.09394 0.09684 0.10048 0.11251 0.12273 0.13340 0.14234 0.15009 0.15490 0.16582 0.16811 0.17255 0.18095 0.19358 0.20451 0.21735 0.22842 0.23475 0.24528 0.25635 0.26430 0.28149 0.28866 0.30556 0.31361 0.31707 0.33387 0.34439 0.35835 0.37703 0.39135 0.39682 0.41531 0.41891 0.43713 0.44372 0.45187 0.46203 0.46919 0.52658 0.53659 0.54913 0.56304 0.61173 0.64068 0.65893 0.71367 0.74523 0.78795 0.81411 0.81968 0.84573 0.85762 0.87927 0.89357 0.89946 0.93502 0.95874 0.98848 1.00986 1.03124 1.03860 1.06693 1.08326 1.09045 1.10437 1.12290 1.15254 1.18166 1.27054 1.30065 1.39848 1.41785 1.61886 1.67059 1.74459 22.37850 22.42020 22.50755 22.55017 22.61441 22.61943 22.65799 22.67469 41.50712 41.52206 41.55530</array>
                     <matrix cols="134"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13240 0.85925 0.95456 0.88785 1.02467 1.17140 1.22923 0.17117 0.36303 0.42320 1.13245 0.85920 0.97689 0.82222 1.18772 1.19531 1.02889 0.31931 0.32617 0.32404 1.13246 0.85922 0.97501 0.84318 1.29580 1.03651 1.07222 0.41925 0.30702 0.23336 1.17445 0.81402 0.74835 0.55372 0.83491 0.80446 0.90729 0.01033 0.07880 0.11710 1.17424 0.81421 0.72388 0.64028 0.85260 0.89729 0.93572 0.05433 0.14697 0.23483 1.17426 0.81416 0.72579 0.57466 0.89952 0.85380 0.89634 0.09955 0.06104 0.11187 1.17424 0.81411 0.72917 0.63994 0.88607 0.91777 0.89488 0.11377 0.21719 0.15307 1.17460 0.81388 0.80618 0.24791 0.80119 0.90444 0.76155 0.07291 0.13116 0.14004 1.17422 0.81432 0.72716 0.69160 0.93340 0.90439 0.88575 0.23446 0.19772 0.15537 1.17460 0.81394 0.79720 0.30433 0.90011 0.74639 0.83139 0.05233 0.10775 0.03325 1.17417 0.81426 0.72798 0.71068 0.90091 0.93727 0.91852 0.16972 0.24254 0.19909 0.51439 0.22715 0.51345 0.23594 0.51121 0.24994 0.50699 0.22736 0.50252 0.23228 0.50456 0.25098 0.50999 0.24180 0.51402 0.27302 0.51307 0.25664 0.50451 0.24714 0.50555 0.23841 0.50886 0.24960</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3359 2.7281 0.7922</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6778</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7885 -73.6872 -64.7822</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.9908 10.1178 5.6947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9641 -4.9345 3.9704 -12.9908 10.1178 5.6947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.3152 -38.3378 5.3943 16.5326 2.8879 6.4949 1.9417 -18.8731 3.6712 4.2895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1933.6824 -553.4981 -278.4354 -218.7471 69.9749 -173.1294 26.7604 11.6474 23.2551 -450.6779 -380.5720 -143.7662 43.0175 23.4011 -57.6288</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="-0.818193"
                                 y3="-1.390845"
                                 z3="-0.245271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.02776"
                                 y3="-1.549149"
                                 z3="0.44511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.390537"
                                 y3="1.280904"
                                 z3="-1.202812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.120168"
                                 y3="-0.323739"
                                 z3="-0.722101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.780404"
                                 y3="0.883999"
                                 z3="-1.114939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.139569"
                                 y3="0.631101"
                                 z3="-0.411835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.134994"
                                 y3="-0.063486"
                                 z3="0.402278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.108363"
                                 y3="-0.857284"
                                 z3="-0.020802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.410575"
                                 y3="1.505632"
                                 z3="0.839011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.337797"
                                 y3="0.769224"
                                 z3="-0.051468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.472086"
                                 y3="0.926276"
                                 z3="0.951465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.640419"
                                 y3="-0.744439"
                                 z3="-1.597085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.904477"
                                 y3="0.912266"
                                 z3="-2.209994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.318418"
                                 y3="1.837647"
                                 z3="-0.814237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.984589"
                                 y3="0.76387"
                                 z3="-1.111022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.498874"
                                 y3="-1.032335"
                                 z3="0.799174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.651521"
                                 y3="0.445718"
                                 z3="1.261206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.352135"
                                 y3="1.198585"
                                 z3="1.326459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.596704"
                                 y3="1.414792"
                                 z3="1.5819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.494184"
                                 y3="2.568511"
                                 z3="0.551313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.051648"
                                 y3="-0.016481"
                                 z3="1.002614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.149995"
                                 y3="1.734919"
                                 z3="0.63702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.089637"
                                 y3="1.125014"
                                 z3="1.968918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.320318 0.000000 4.283816 6.331098 0.000000 1.498867 3.573999 2.821443 0.000000 2.435707 3.661226 3.196893 1.556915 0.000000 2.421166 2.505340 4.644325 2.472731 1.551013 0.000000 2.448701 4.420130 2.441329 1.536824 2.620768 3.444995 0.000000 1.414076 1.241387 5.119482 2.396423 2.447995 1.539211 3.365780 0.000000 3.478639 3.141300 5.222090 3.491179 2.619505 1.550118 3.901785 2.532584 0.000000 3.829325 5.866059 1.261028 2.561678 3.296562 4.493968 1.531675 4.734428 4.886951 0.000000 5.020730 6.973674 2.436477 3.949521 4.728159 5.782421 2.596775 5.938670 5.912191 1.522220 0.000000 2.091122 4.274770 2.705620 1.101474 2.214275 3.320430 2.169274 3.170679 4.506212 2.749763 4.159896 0.000000 3.028515 4.197198 3.465174 2.188934 1.102424 2.199519 3.454779 3.061570 3.452079 3.897697 5.399012 2.346707 0.000000 3.316121 4.516291 2.792739 2.207360 1.101497 2.221322 2.684515 3.331080 2.687115 2.962908 4.279746 2.863457 1.774242 0.000000 3.175783 2.788094 5.400716 3.312653 2.207460 1.104785 4.466045 2.141143 2.163869 5.426829 6.780036 3.956253 2.357250 2.889558 0.000000 2.566747 4.569778 3.186548 2.171915 3.539954 4.179931 1.108424 3.703398 4.661186 2.161712 2.784406 2.561618 4.314239 3.760644 5.193904 0.000000 2.793295 4.264108 3.129393 2.192694 2.808659 3.259389 1.109411 3.310335 3.267737 2.161318 2.877927 3.096195 3.832497 2.680618 4.353158 1.765253 0.000000 3.949221 2.903797 6.275530 4.309404 3.559942 2.194088 4.751974 2.754755 1.103820 5.870124 6.839939 5.316290 4.310395 3.767548 2.503074 5.365381 4.074350 0.000000 3.437475 3.482121 4.865248 3.358358 2.867234 2.209945 3.322497 2.827151 1.105678 4.308706 5.131153 4.446678 3.887181 2.748508 3.098670 4.022896 2.469102 1.787046 0.000000 4.372642 4.153446 5.347466 4.101407 2.924213 2.192479 4.485594 3.494603 1.104298 5.191226 6.201084 5.041526 3.590980 2.670739 2.502116 5.382568 3.860786 1.792660 1.788477 0.000000 5.211664 7.264841 3.050640 4.304136 5.351974 6.383667 2.978169 6.300799 6.641079 2.160025 1.107836 4.350269 5.978846 5.082934 7.388169 2.754996 3.441128 7.509812 5.855596 7.052219 0.000000 5.935632 7.895701 2.585885 4.724911 5.301156 6.471253 3.518465 6.805827 6.567682 2.165789 1.101062 4.843094 5.859175 4.699299 7.409512 3.835678 3.780339 7.552809 5.832651 6.696816 1.791852 0.000000 5.148137 6.848043 3.251601 4.261245 4.954339 5.766847 2.772639 5.908273 5.627956 2.184904 1.104977 4.712738 5.784593 4.457425 6.820020 2.924548 2.628061 6.474148 4.711214 5.939053 1.778264 1.808395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1576196 0.5857516 0.5523405</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 4095 NPrTT= 20770 LenC2= 3880 LenP2D= 13696.</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= 134 RedAO= T EigKep= 2.93D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-536.747128398784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.842403278601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095274879817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.923936542920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081533264319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.457812172306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.466124370614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.001744637140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543932464834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.033569070918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031824433778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.042882215171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009313144254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043194239358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312024186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043202311074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008071716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043203292374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000981300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243517554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040225181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243676586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243660375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243682992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243685769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243685798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243685820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.043243685826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-537.043243686</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">5.351540248668e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.516913130801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.138867825291e+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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.18997817e-01 1.07331970e+00 3.11678463e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006437177 -0.008549048 -0.000514674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056894617 -0.033308976 0.029010124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002508436 0.038213848 -0.067497637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009866796 -0.004181542 -0.003637667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003482178 0.012922913 -0.013592190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004547484 -0.000202817 -0.009673783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003220705 -0.010622369 0.002893469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032564166 0.023506677 -0.023859520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009975221 0.005843746 0.007063158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359057 -0.032114652 0.058814452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017374955 0.007192881 0.005627554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002535794 0.006998855 0.003680877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047739 -0.002152458 0.001331933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680576 -0.002769067 0.001733362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003880962 -0.001927723 0.007551443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585535 0.003452749 -0.002256797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089407 0.002050693 -0.001441604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596192 -0.001625469 0.000937641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005115428 -0.000932496 0.003515902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201818 0.004381580 -0.002432604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037581 -0.005756193 -0.000081940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000733209 0.001264218 -0.002434964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072699 -0.001685349 0.005263466</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067497637</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016880508</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">-537.054088669366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054379649420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290980054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054373106654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006542766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054381447809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008341156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054515908443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134460633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054515570992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516094872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516131589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516165404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516166751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516166798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054516166787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-537.054516167</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">5.345197083538e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.501290227720e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.064709082608e+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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 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="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.804350 -18.774995 -18.758795 -10.025102 -10.012298 -9.976030 -9.933536 -9.928295 -9.916313 -9.915996 -9.905598 -1.003848 -0.970831 -0.938881 -0.753282 -0.732857 -0.692329 -0.647091 -0.607834 -0.557293 -0.503269 -0.496028 -0.466645 -0.435487 -0.430982 -0.419911 -0.408134 -0.394887 -0.386914 -0.379633 -0.371385 -0.362406 -0.352465 -0.350647 -0.337655 -0.323896 -0.308708 -0.301672 -0.300510 -0.255111 -0.224130 -0.217537 -0.083049 -0.046258 0.036505 0.060321 0.079654 0.089607 0.092767 0.100676 0.108181 0.112764 0.129720 0.138400 0.139219 0.148354 0.158485 0.161911 0.166945 0.178937 0.190702 0.196040 0.213807 0.220465 0.229701 0.243579 0.248682 0.257333 0.274973 0.281471 0.295912 0.301233 0.313411 0.330590 0.335466 0.345516 0.363636 0.380376 0.387912 0.404386 0.408690 0.420685 0.440552 0.442782 0.458978 0.468216 0.487138 0.517572 0.541483 0.548772 0.593215 0.632521 0.659415 0.722784 0.732650 0.782208 0.799833 0.801305 0.849373 0.854608 0.873638 0.890700 0.899152 0.918261 0.956692 0.984813 1.010717 1.027176 1.030114 1.061015 1.076957 1.094311 1.102821 1.131644 1.155757 1.211430 1.251557 1.293898 1.373715 1.399147 1.617984 1.667369 1.734375 22.368151 22.407484 22.501756 22.548499 22.600488 22.609814 22.649367 22.662389 41.500520 41.512942 41.549886</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.115776 29.117141 29.116914 15.956623 15.957850 15.959600 15.957641 15.954662 15.956532 15.954692 15.957078 2.466621 2.634797 2.730172 1.551443 1.531980 1.503048 1.418015 1.642327 1.470297 1.691808 1.500162 1.320584 1.291730 1.109133 1.359978 1.496666 1.279027 1.424835 1.722265 1.343486 1.520729 1.343900 1.639452 1.539139 1.748579 1.397624 1.660624 1.852899 2.343438 2.374452 2.346135 2.015709 2.268039 1.959219 1.083104 1.393344 1.161796 1.291587 1.180755 1.430141 1.380536 1.459020 1.198561 1.574553 1.098059 1.320635 1.261437 1.198433 1.342893 1.427410 1.293926 1.318083 1.424700 1.385438 1.245372 1.555194 1.602239 1.636624 1.438978 1.846484 1.865814 1.798625 1.686103 1.748633 2.044995 1.872868 2.032848 2.048675 2.404166 1.526958 2.262124 2.246731 2.074257 1.992951 2.253895 2.969883 3.133441 1.787435 1.637103 2.134264 2.412678 2.290650 2.361956 2.593984 2.691064 2.630360 2.625988 2.916315 2.671774 2.772126 2.922403 2.944291 2.902043 2.982528 2.932756 2.911945 2.675255 2.847562 2.603872 2.664645 2.637398 2.681395 2.765034 2.916716 2.764389 2.600919 2.751507 2.889731 3.001412 5.105302 5.073963 5.287942 57.414242 57.409558 57.410884 57.403676 57.385335 57.389219 57.383866 57.382488 105.847165 105.847077 105.841296</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.345197083538D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1175.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T05:20:48.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.216761 -0.172200 -0.174028 -0.043432 -0.474340 -0.210993 -0.540210 0.146147 -0.718390 0.238706 -0.795127 0.258457 0.250609 0.238850 0.265642 0.265196 0.244462 0.248216 0.212960 0.230293 0.248348 0.256046 0.241550</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="37">-9.97603 -9.93354 -9.92829 -9.91631 -9.91600 -9.90560 -1.00385 -0.97083 -0.93888 -0.75328 -0.73286 -0.69233 -0.64709 -0.60783 -0.55729 -0.50327 -0.49603 -0.46664 -0.43549 -0.43098 -0.41991 -0.40813 -0.39489 -0.38691 -0.37963 -0.37139 -0.36241 -0.35247 -0.35065 -0.33765 -0.32390 -0.30871 -0.30167 -0.30051 -0.25511 -0.22413 -0.21754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.08305 -0.04626 0.03651 0.06032 0.07965 0.08961 0.09277 0.10068 0.10818 0.11276 0.12972 0.13840 0.13922 0.14835 0.15848 0.16191 0.16695 0.17894 0.19070 0.19604 0.21381 0.22047 0.22970 0.24358 0.24868 0.25733 0.27497 0.28147 0.29591 0.30123 0.31341 0.33059 0.33547 0.34552 0.36364 0.38038 0.38791 0.40439 0.40869 0.42069 0.44055 0.44278 0.45898 0.46822 0.48714 0.51757 0.54148 0.54877 0.59321 0.63252 0.65941 0.72278 0.73265 0.78221 0.79983 0.80131 0.84937 0.85461 0.87364 0.89070 0.89915 0.91826 0.95669 0.98481 1.01072 1.02718 1.03011 1.06102 1.07696 1.09431 1.10282 1.13164 1.15576 1.21143 1.25156 1.29390 1.37372 1.39915 1.61798 1.66737 1.73438 22.36815 22.40748 22.50176 22.54850 22.60049 22.60981 22.64937 22.66239 41.50052 41.51294 41.54989</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13246 0.85921 0.95703 0.90001 1.00692 1.16098 1.22969 0.18425 0.36339 0.43315 1.13254 0.85913 0.97987 0.84710 1.13870 1.21700 1.01922 0.31082 0.35945 0.34372 1.13255 0.85914 0.97764 0.87062 1.27537 1.02518 1.06235 0.43005 0.33958 0.23983 1.17450 0.81401 0.74868 0.56653 0.82741 0.78889 0.91130 0.01040 0.07328 0.11484 1.17426 0.81422 0.72422 0.64904 0.85090 0.89636 0.92796 0.06682 0.15836 0.20653 1.17430 0.81416 0.72654 0.58194 0.90228 0.84484 0.88716 0.11857 0.06425 0.10082 1.17425 0.81412 0.72858 0.64389 0.87773 0.91628 0.89729 0.10800 0.21325 0.15202 1.17469 0.81391 0.80607 0.26811 0.79106 0.89206 0.73881 0.06601 0.13123 0.14958 1.17426 0.81433 0.72635 0.70001 0.93121 0.90019 0.87187 0.23407 0.19867 0.14835 1.17472 0.81395 0.79770 0.34087 0.87235 0.71477 0.83714 0.06744 0.12806 0.01696 1.17420 0.81429 0.72727 0.71701 0.89700 0.93391 0.90757 0.17006 0.23397 0.18754 0.51610 0.22474 0.51452 0.23782 0.51172 0.25009 0.51223 0.22176 0.50335 0.23006 0.50584 0.25164 0.50802 0.24269 0.51139 0.28096 0.51012 0.26321 0.50112 0.25297 0.50466 0.23664 0.50567 0.25935</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.227083 -0.207540 -0.212323 -0.029832 -0.468683 -0.214852 -0.525417 0.168475 -0.699305 0.236048 -0.762820 0.259157 0.247663 0.238183 0.266015 0.266595 0.242522 0.249295 0.207648 0.226664 0.245914 0.258699 0.234976</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01297571e+00 1.18300518e+00 4.90248471e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5747 3.0069 1.2461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.0465 -73.2047 -65.2063</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.2370 10.7045 5.0478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5606 -3.7189 4.2795 -13.2370 10.7045 5.0478</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.5196 -32.8974 11.2501 19.9579 6.9771 12.3963 0.6398 -18.6648 6.0469 5.2142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1975.7141 -546.9399 -313.3818 -243.8795 74.7590 -184.7583 10.2305 9.0868 10.9697 -450.2535 -389.8318 -148.8809 37.7443 19.0137 -63.3688</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">-537.0545162</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.217E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.015E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4168279,-2.7648969,3.1817248,-9.8413783,7.9585398,3.7528883</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0129757 1.1830052 0.4902485</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="-0.81819301"
                        y3="-1.39084506"
                        z3="-0.2452708">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000094124 0.000043208 -0.000014036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024897 0.000020962 -0.000045919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018007 0.000031274 -0.000015462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000114536 0.000003555 -0.000003998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000054910 0.000001897 -0.000005706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000050256 -0.000151871 -0.000030065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011759 -0.000018276 -0.000050044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024613 0.000032810 0.000051226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013125 0.000062593 0.000093040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027762 -0.000054581 0.000104509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036595 0.000021895 -0.000049240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008049 0.000024882 -0.000015562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025598 0.000006359 -0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000040498 0.000010453 -0.000007383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016739 0.000022698 0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000040731 -0.000004197 0.000018042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012024 0.000031987 -0.000002149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012414 -0.000007541 -0.000022938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000035280 -0.000014220 -0.000036777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010783 -0.000029042 -0.000009133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002892 0.000000802 0.000015374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000018251 -0.000014036 0.000013343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016689 -0.000021611 0.000015939</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.02776038"
                        y3="-1.54914937"
                        z3="0.44510991"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3905371"
                        y3="1.28090441"
                        z3="-1.20281219"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.12016834"
                        y3="-0.32373938"
                        z3="-0.72210116"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.78040405"
                        y3="0.88399947"
                        z3="-1.11493922"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.13956891"
                        y3="0.63110077"
                        z3="-0.41183497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13499354"
                        y3="-0.06348624"
                        z3="0.40227754"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.10836295"
                        y3="-0.85728417"
                        z3="-0.02080183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41057538"
                        y3="1.50563193"
                        z3="0.83901099"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.33779693"
                        y3="0.7692239"
                        z3="-0.05146788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.47208626"
                        y3="0.92627643"
                        z3="0.95146544"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6404188"
                        y3="-0.74443885"
                        z3="-1.59708487"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.90447723"
                        y3="0.91226565"
                        z3="-2.20999428"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.31841824"
                        y3="1.83764717"
                        z3="-0.81423711"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.98458919"
                        y3="0.76387016"
                        z3="-1.11102183"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.49887366"
                        y3="-1.03233468"
                        z3="0.79917383"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.65152121"
                        y3="0.44571765"
                        z3="1.26120614"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.35213499"
                        y3="1.19858478"
                        z3="1.32645895"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.59670384"
                        y3="1.4147923"
                        z3="1.58190029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4941845"
                        y3="2.56851119"
                        z3="0.5513129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.05164845"
                        y3="-0.01648144"
                        z3="1.00261365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.14999463"
                        y3="1.73491892"
                        z3="0.63701994"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08963675"
                        y3="1.12501443"
                        z3="1.96891756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282175</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O3)]</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="-0.81819"
                        y3="-1.39085"
                        z3="-0.24527"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.02776"
                        y3="-1.54915"
                        z3="0.44511"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39054"
                        y3="1.2809"
                        z3="-1.20281"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.12017"
                        y3="-0.32374"
                        z3="-0.7221"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7804"
                        y3="0.8840"
                        z3="-1.11494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.13957"
                        y3="0.6311"
                        z3="-0.41184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13499"
                        y3="-0.06349"
                        z3="0.40228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.10836"
                        y3="-0.85728"
                        z3="-0.0208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41058"
                        y3="1.50563"
                        z3="0.83901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3378"
                        y3="0.76922"
                        z3="-0.05147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.47209"
                        y3="0.92628"
                        z3="0.95147"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.64042"
                        y3="-0.74444"
                        z3="-1.59709"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.90448"
                        y3="0.91227"
                        z3="-2.20999"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.31842"
                        y3="1.83765"
                        z3="-0.81424"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.98459"
                        y3="0.76387"
                        z3="-1.11102"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.49887"
                        y3="-1.03234"
                        z3="0.79917"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.65152"
                        y3="0.44572"
                        z3="1.26121"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.35214"
                        y3="1.19859"
                        z3="1.32646"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5967"
                        y3="1.41479"
                        z3="1.5819"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.49418"
                        y3="2.56851"
                        z3="0.55131"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.05165"
                        y3="-0.01648"
                        z3="1.00261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.14999"
                        y3="1.73492"
                        z3="0.63702"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.08964"
                        y3="1.12501"
                        z3="1.96892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C8H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</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/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/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-23241.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=000282175-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282175</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000182 0.000064 0.104010 0.024640</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">-6.594122e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">623.2451429410</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.818193"
                                 y3="-1.390845"
                                 z3="-0.245271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.02776"
                                 y3="-1.549149"
                                 z3="0.44511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.390537"
                                 y3="1.280904"
                                 z3="-1.202812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.120168"
                                 y3="-0.323739"
                                 z3="-0.722101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.780404"
                                 y3="0.883999"
                                 z3="-1.114939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.139569"
                                 y3="0.631101"
                                 z3="-0.411835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.134994"
                                 y3="-0.063486"
                                 z3="0.402278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.108363"
                                 y3="-0.857284"
                                 z3="-0.020802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.410575"
                                 y3="1.505632"
                                 z3="0.839011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.337797"
                                 y3="0.769224"
                                 z3="-0.051468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.472086"
                                 y3="0.926276"
                                 z3="0.951465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.640419"
                                 y3="-0.744439"
                                 z3="-1.597085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.904477"
                                 y3="0.912266"
                                 z3="-2.209994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.318418"
                                 y3="1.837647"
                                 z3="-0.814237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.984589"
                                 y3="0.76387"
                                 z3="-1.111022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.498874"
                                 y3="-1.032335"
                                 z3="0.799174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.651521"
                                 y3="0.445718"
                                 z3="1.261206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.352135"
                                 y3="1.198585"
                                 z3="1.326459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.596704"
                                 y3="1.414792"
                                 z3="1.5819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.494184"
                                 y3="2.568511"
                                 z3="0.551313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.051648"
                                 y3="-0.016481"
                                 z3="1.002614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.149995"
                                 y3="1.734919"
                                 z3="0.63702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.089637"
                                 y3="1.125014"
                                 z3="1.968918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.320317 0.000000 4.283816 6.331097 0.000000 1.498867 3.573998 2.821442 0.000000 2.435706 3.661225 3.196893 1.556914 0.000000 2.421166 2.505340 4.644324 2.472730 1.551013 0.000000 2.448702 4.420130 2.441329 1.536825 2.620768 3.444995 0.000000 1.414076 1.241387 5.119482 2.396423 2.447995 1.539211 3.365780 0.000000 3.478639 3.141299 5.222090 3.491179 2.619505 1.550118 3.901785 2.532584 0.000000 3.829325 5.866059 1.261028 2.561678 3.296562 4.493968 1.531674 4.734428 4.886951 0.000000 5.020729 6.973674 2.436477 3.949521 4.728159 5.782421 2.596774 5.938670 5.912191 1.522219 0.000000 2.091122 4.274770 2.705620 1.101475 2.214275 3.320431 2.169275 3.170679 4.506212 2.749764 4.159896 0.000000 3.028515 4.197198 3.465173 2.188934 1.102424 2.199519 3.454779 3.061570 3.452078 3.897696 5.399011 2.346707 0.000000 3.316121 4.516290 2.792739 2.207360 1.101498 2.221322 2.684515 3.331080 2.687114 2.962908 4.279745 2.863457 1.774241 0.000000 3.175782 2.788094 5.400716 3.312653 2.207460 1.104785 4.466045 2.141143 2.163870 5.426829 6.780035 3.956253 2.357250 2.889558 0.000000 2.566748 4.569778 3.186548 2.171915 3.539954 4.179932 1.108424 3.703399 4.661186 2.161712 2.784406 2.561618 4.314239 3.760644 5.193904 0.000000 2.793295 4.264108 3.129392 2.192694 2.808659 3.259389 1.109411 3.310335 3.267736 2.161318 2.877927 3.096195 3.832496 2.680618 4.353158 1.765254 0.000000 3.949221 2.903797 6.275529 4.309403 3.559942 2.194088 4.751974 2.754756 1.103820 5.870124 6.839939 5.316290 4.310395 3.767548 2.503074 5.365382 4.074350 0.000000 3.437475 3.482120 4.865248 3.358357 2.867233 2.209944 3.322497 2.827150 1.105677 4.308706 5.131153 4.446678 3.887180 2.748508 3.098670 4.022896 2.469102 1.787046 0.000000 4.372641 4.153445 5.347465 4.101406 2.924212 2.192479 4.485594 3.494602 1.104297 5.191225 6.201083 5.041526 3.590979 2.670739 2.502116 5.382568 3.860785 1.792660 1.788476 0.000000 5.211664 7.264840 3.050640 4.304136 5.351974 6.383666 2.978168 6.300799 6.641078 2.160025 1.107835 4.350269 5.978846 5.082934 7.388169 2.754996 3.441128 7.509811 5.855595 7.052218 0.000000 5.935632 7.895701 2.585886 4.724911 5.301156 6.471254 3.518465 6.805828 6.567682 2.165789 1.101063 4.843095 5.859175 4.699299 7.409513 3.835679 3.780340 7.552810 5.832652 6.696815 1.791852 0.000000 5.148137 6.848042 3.251602 4.261246 4.954339 5.766848 2.772638 5.908273 5.627956 2.184905 1.104977 4.712738 5.784593 4.457425 6.820020 2.924548 2.628062 6.474148 4.711215 5.939052 1.778263 1.808396 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.015676"
                                 y3="-1.396864"
                                 z3="-0.286915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.210642"
                                 y3="-1.114775"
                                 z3="0.410523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.707511"
                                 y3="0.566451"
                                 z3="-1.083375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.137165"
                                 y3="-0.530755"
                                 z3="-0.69608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.473735"
                                 y3="0.869751"
                                 z3="-0.995026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.859902"
                                 y3="0.872315"
                                 z3="-0.299198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.176879"
                                 y3="-0.579401"
                                 z3="0.43461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.158736"
                                 y3="-0.610415"
                                 z3="-0.013926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.940649"
                                 y3="1.694617"
                                 z3="1.012352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.536107"
                                 y3="-0.001025"
                                 z3="0.029631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.670524"
                                 y3="-0.167746"
                                 z3="1.030858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.558188"
                                 y3="-0.992614"
                                 z3="-1.603093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.581305"
                                 y3="1.001651"
                                 z3="-2.084232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.184293"
                                 y3="1.675179"
                                 z3="-0.632284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.650515"
                                 y3="1.236184"
                                 z3="-0.979698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.316592"
                                 y3="-1.629981"
                                 z3="0.75921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.811268"
                                 y3="-0.038357"
                                 z3="1.331489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.929857"
                                 y3="1.568063"
                                 z3="1.485501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.171513"
                                 y3="1.375302"
                                 z3="1.739668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.787019"
                                 y3="2.767508"
                                 z3="0.800753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.028677"
                                 y3="-1.215892"
                                 z3="1.010468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.511461"
                                 y3="0.492557"
                                 z3="0.76787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.334275"
                                 y3="0.037851"
                                 z3="2.063157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C8H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">144.0838</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1576201 0.5857517 0.5523406</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= 4095 NPrTT= 20770 LenC2= 3880 LenP2D= 13696.</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= 134 RedAO= T EigKep= 2.93D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-536.758274516019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.843889822517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085615306498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.905538412431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061648589914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-536.490511820848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.415026591583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.025705011546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535193190698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.050841522324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025136510778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054129422962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003287900638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054534292720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404869758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054540787741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006495021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520576118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020211623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520668645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520679431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520724193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520727145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520727801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520727830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-537.054520727836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-537.054520728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.345197327392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.501290614064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.064712176564e+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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   402653184 MDV=   361668354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668354 LenY=   361649957</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652816 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=42147478.</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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.17D+02 5.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 6.17D+01 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.51D-01 4.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 7.90D-05 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 5.66D-09 9.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 3.33D-13 5.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 with 72 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 90.14 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">110.395 0.242 79.822 -3.266 -4.401 80.217</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">170.808 6.809 135.211 -18.343 -18.136 145.440</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">PT699.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T05:23:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-18.80433 -18.77499 -18.75879 -10.02510 -10.01229 -9.97603 -9.93355 -9.92829 -9.91631 -9.91600 -9.90559 -1.00384 -0.97083 -0.93887 -0.75328 -0.73285 -0.69233 -0.64709 -0.60783 -0.55729 -0.50327 -0.49602 -0.46665 -0.43548 -0.43098 -0.41991 -0.40813 -0.39488 -0.38691 -0.37963 -0.37138 -0.36240 -0.35246 -0.35064 -0.33765 -0.32390 -0.30871 -0.30167 -0.30051 -0.25510 -0.22412 -0.21754</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="92">-0.08305 -0.04626 0.03652 0.06032 0.07966 0.08961 0.09276 0.10067 0.10819 0.11277 0.12972 0.13840 0.13922 0.14836 0.15848 0.16191 0.16695 0.17894 0.19070 0.19604 0.21381 0.22046 0.22971 0.24358 0.24868 0.25733 0.27498 0.28148 0.29593 0.30126 0.31341 0.33058 0.33545 0.34554 0.36362 0.38038 0.38788 0.40437 0.40870 0.42069 0.44055 0.44281 0.45902 0.46822 0.48715 0.51759 0.54148 0.54879 0.59318 0.63254 0.65942 0.72279 0.73265 0.78224 0.79985 0.80129 0.84937 0.85465 0.87364 0.89068 0.89915 0.91826 0.95672 0.98481 1.01072 1.02717 1.03011 1.06101 1.07696 1.09431 1.10282 1.13162 1.15574 1.21143 1.25156 1.29388 1.37371 1.39915 1.61800 1.66735 1.73439 22.36816 22.40749 22.50176 22.54850 22.60049 22.60982 22.64937 22.66239 41.50053 41.51295 41.54989</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.227027 -0.207547 -0.212344 -0.030205 -0.468300 -0.215124 -0.525217 0.168566 -0.699294 0.236088 -0.762935 0.259164 0.247630 0.238128 0.266073 0.266559 0.242501 0.249313 0.207662 0.226679 0.245926 0.258714 0.234991</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.227027 -0.207547 -0.212344 0.228959 0.017458 0.050949 -0.016158 0.168566 -0.015640 0.236088 -0.023303</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24468255e+00 8.94411749e-01 5.62868365e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10394757e+02 2.42379057e-01 7.98222388e+01 -3.26644925e+00 -4.40139686e+00 8.02171142e+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">-3.5926 -0.0001 0.0004 0.0008 8.1383 20.4574 42.4613 47.6896 71.3189</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">42.3485 47.5584 71.2740 82.5962 83.8874 171.1363 218.2219 243.8622 288.8793 298.7884 338.7971 431.5819 458.0137 475.5139 560.7518 618.9021 666.4460 700.4506 750.2073 813.7531 821.4278 849.0721 911.6078 916.0042 947.1023 973.4615 1000.7245 1021.6646 1080.2687 1094.5699 1116.5507 1156.2930 1174.6538 1179.9461 1217.2107 1249.5973 1278.0079 1298.7951 1310.9371 1322.5064 1364.6806 1371.6344 1390.5667 1427.8524 1442.8101 1454.3717 1470.7650 1477.7455 1478.8413 1628.7214 1696.9154 2977.3387 2983.5839 2986.3493 3025.9874 3028.9803 3040.2118 3067.9144 3076.1768 3083.1245 3095.1623 3101.7967 3122.5523</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">2.9652 3.6772 4.5676 1.2771 2.4809 5.6682 1.3324 1.9589 3.0621 4.7148 2.3689 2.1739 2.5875 4.2249 4.3123 5.9952 5.3431 5.1089 3.5521 2.1120 2.2496 2.5826 2.3884 1.7973 2.1824 2.4877 1.9250 1.5852 2.0416 2.2857 2.5264 1.7474 2.0566 1.4664 1.4650 1.4591 1.4591 1.4937 1.3932 1.6555 1.4445 1.2412 1.1925 1.0964 1.0759 1.0564 1.0621 1.0691 1.0509 7.5659 12.3894 1.0553 1.0437 1.0359 1.0784 1.0960 1.0694 1.0949 1.0894 1.0995 1.1011 1.1026 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0031 0.0049 0.0137 0.0051 0.0103 0.0978 0.0374 0.0686 0.1506 0.2480 0.1602 0.2386 0.3198 0.5628 0.7989 1.3530 1.3982 1.4768 1.1779 0.8240 0.8943 1.0970 1.1694 0.8885 1.1534 1.3890 1.1358 0.9749 1.4038 1.6135 1.8557 1.3765 1.6719 1.2029 1.2789 1.3424 1.4042 1.4846 1.4107 1.7060 1.5850 1.3758 1.3586 1.3170 1.3196 1.3166 1.3536 1.3755 1.3541 11.8251 21.0193 5.5115 5.4737 5.4429 5.8178 5.9247 5.8238 6.0717 6.0739 6.1578 6.2153 6.2500 6.3217</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">3.7778 3.6762 3.9026 0.6229 5.0463 6.0000 0.9769 3.3438 0.7921 2.0479 0.3453 4.8152 1.8978 6.1288 11.8731 9.4074 4.4327 1.1783 4.9550 8.7466 3.0130 8.2934 7.6792 41.6574 50.5290 15.9906 64.6829 29.3028 31.2630 84.7244 22.2608 29.4424 32.7014 21.6187 23.3439 9.2605 48.8124 9.6533 4.3417 32.3927 36.3367 63.3670 13.3797 25.0358 30.2663 18.6924 11.4621 4.3052 13.9023 103.2051 313.1764 3.6982 5.8935 24.3706 7.4849 4.3922 11.2220 9.6579 21.3269 36.5981 16.2563 26.0675 11.7850</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.0838</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O3/c1-5-3-7(4-6(2)9)11-8(5)10/h5,7H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,11,5,7,6,10,4,8,3,2,1/CRV:6.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3CC3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s1s2s6;s6;s3s7;s10;s4;s5;s5;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
