<?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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030177</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6353"
                        y3="-2.2533"
                        z3="-0.1232"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.0669"
                        y3="0.0538"
                        z3="-0.0123"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5557"
                        y3="1.2416"
                        z3="-0.1456"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0115"
                        y3="1.5454"
                        z3="0.0348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4924"
                        y3="-0.1502"
                        z3="-0.2076"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8316"
                        y3="-1.1099"
                        z3="0.2728"/>
                  <atom elementType="C" id="a7" x3="2.4749" y3="0.6726" z3="0.1811"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.0471"
                        y3="2.1179"
                        z3="-0.3821"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2013"
                        y3="1.8980"
                        z3="1.0528"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6673"
                        y3="0.6998"
                        z3="-0.1865"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2980"
                        y3="2.3458"
                        z3="-0.6563"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.7725"
                        y3="-1.0824"
                        z3="-0.6930"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7066"
                        y3="-0.8917"
                        z3="0.9069"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.5113"
                        y3="0.4109"
                        z3="-0.0049"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.2766"
                        y3="1.6086"
                        z3="0.6917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</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/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/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-4029.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=000030177.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000030177</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 2 2 3 3 4 4 4 5 5 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 3 5 6 4 8 9 10 11 7 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2259 1.3477 1.4532 1.4976 1.4981 1.0896 1.0939 1.0927 1.0956 1.3392 1.0877 1.1024 1.085 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">3 3 5 2 2 4 3 3 3 9 9 10 2 2 7 1 1 2 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 6 6 4 8 8 9 10 11 10 11 11 7 12 12 2 13 13 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">124.3051 115.2469 120.3332 128.0077 118.3411 113.62 110.2452 113.6966 109.0453 109.4972 107.8283 106.2987 126.4709 115.6515 117.8511 124.5559 119.8365 115.5881 120.1887 122.1939 117.6162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 5 6 6 3 3 6 6 3 3 5 5 2 2 2 8 8 8 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">4 8 4 8 7 12 7 12 1 13 1 13 9 10 11 9 10 11 14 15 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">179.9973 -2.1753 3.8952 -178.2774 39.9972 -141.9292 -144.0878 33.9858 146.6415 -34.975 -29.6282 148.7553 94.5866 -28.8058 -147.2138 -83.3264 153.2812 34.8732 179.0575 -0.5246 1.0215 -178.5605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">67</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1711 NPrTT= 8686 LenC2= 1680 LenP2D= 6342.</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= 86 RedAO= T EigKep= 2.10D-03 NBF= 86</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 67</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="39">0.00100 0.00560 0.01145 0.01621 0.01784 0.02248 0.02421 0.02884 0.03046 0.06429 0.07090 0.07363 0.13730 0.15893 0.15982 0.16002 0.16028 0.16086 0.16191 0.16373 0.19834 0.22330 0.22597 0.25473 0.29549 0.32759 0.33490 0.33998 0.34167 0.34466 0.34887 0.35126 0.35406 0.35459 0.36452 0.40314 0.57532 0.61214 0.88239</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.43555093D-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">0.00193102 0.00000284 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000305 0.00000256 0.00000256</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="57">2.38808 2.60695 2.80848 2.81420 2.84944 2.08108 2.09448 2.07954 2.09414 2.57087 2.07593 2.10641 2.06914 2.07421 2.16089 2.10888 2.01324 2.25714 2.03870 1.98734 1.91689 1.99754 1.92131 1.88463 1.85015 1.88714 2.22321 1.98042 2.07939 2.16147 2.08954 2.03215 2.10620 2.14994 2.02700 -3.12718 0.01798 0.03548 -3.10255 0.14991 -3.01167 -3.01170 0.10990 3.10740 -0.02757 -0.01482 3.13340 2.14226 0.01938 -2.11014 -1.00281 -3.12569 1.02797 -3.14063 0.01118 0.02195 -3.10943</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="57">-0.00017 -0.00005 0.00011 -0.00006 -0.00004 -0.00007 -0.00012 0.00000 -0.00003 -0.00010 -0.00007 -0.00009 -0.00005 -0.00006 0.00000 -0.00011 0.00011 -0.00010 0.00008 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00004 -0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="57">-0.00012 -0.00005 -0.00009 -0.00031 -0.00008 -0.00007 -0.00022 0.00002 -0.00002 -0.00012 -0.00006 -0.00016 -0.00006 -0.00006 -0.00001 -0.00015 0.00019 -0.00020 0.00016 0.00002 0.00029 -0.00017 -0.00011 0.00016 0.00023 -0.00037 0.00000 -0.00006 0.00007 -0.00009 0.00012 -0.00004 0.00000 0.00002 0.00000 -0.00012 -0.00083 -0.00127 -0.00199 -0.00284 -0.00223 -0.00175 -0.00114 0.00084 0.00087 -0.00023 -0.00020 0.00206 0.00175 0.00244 0.00275 0.00244 0.00313 0.00046 -0.00028 -0.00019 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="57">-0.00009 -0.00001 0.00043 0.00019 -0.00002 -0.00017 -0.00021 -0.00003 -0.00003 -0.00007 -0.00015 -0.00016 -0.00008 -0.00011 0.00006 -0.00010 0.00004 -0.00012 0.00028 -0.00016 0.00028 -0.00005 -0.00015 0.00019 0.00022 -0.00048 0.00047 -0.00025 -0.00022 0.00026 -0.00058 0.00032 0.00007 0.00005 -0.00012 -0.00185 -0.00072 -0.00186 -0.00072 0.00015 -0.00012 0.00016 -0.00011 -0.00077 -0.00127 -0.00078 -0.00127 0.00093 0.00051 0.00128 -0.00017 -0.00060 0.00018 -0.00015 0.00020 0.00014 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="57">-0.00021 -0.00006 0.00034 -0.00012 -0.00010 -0.00024 -0.00043 -0.00001 -0.00005 -0.00020 -0.00021 -0.00032 -0.00015 -0.00017 0.00005 -0.00025 0.00022 -0.00032 0.00044 -0.00013 0.00058 -0.00022 -0.00026 0.00035 0.00045 -0.00084 0.00046 -0.00031 -0.00015 0.00018 -0.00046 0.00029 0.00006 0.00007 -0.00012 -0.00197 -0.00154 -0.00314 -0.00271 -0.00269 -0.00235 -0.00159 -0.00125 0.00007 -0.00040 -0.00101 -0.00147 0.00299 0.00226 0.00372 0.00258 0.00184 0.00330 0.00031 -0.00008 -0.00005 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="57">2.38787 2.60689 2.80883 2.81408 2.84934 2.08084 2.09405 2.07953 2.09409 2.57067 2.07572 2.10609 2.06899 2.07404 2.16094 2.10863 2.01346 2.25682 2.03914 1.98721 1.91747 1.99732 1.92105 1.88498 1.85060 1.88630 2.22367 1.98012 2.07924 2.16165 2.08908 2.03244 2.10626 2.15001 2.02688 -3.12915 0.01643 0.03234 -3.10526 0.14721 -3.01402 -3.01329 0.10866 3.10747 -0.02797 -0.01583 3.13192 2.14525 0.02164 -2.10642 -1.00024 -3.12385 1.03128 -3.14032 0.01109 0.02191 -3.10987</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">0.000169 0.000055 0.009272 0.001931</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">-5.165831e-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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 2 2 3 3 4 4 4 5 5 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">6 3 5 6 4 8 9 10 11 7 12 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2637 1.3795 1.4862 1.4892 1.5079 1.1013 1.1084 1.1004 1.1082 1.3604 1.0985 1.1147 1.0949 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">3 3 5 2 2 4 3 3 3 9 9 10 2 2 7 1 1 2 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">5 6 6 4 8 8 9 10 11 10 11 11 7 12 12 2 13 13 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">123.8099 120.83 115.35 129.3246 116.809 113.8662 109.8297 114.4503 110.0831 107.9816 106.0059 108.1253 127.3805 113.4699 119.14 123.8434 119.7218 116.4337 120.6763 123.1827 116.1386</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">5 5 6 6 3 3 6 6 3 3 5 5 2 2 2 8 8 8 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">4 8 4 8 7 12 7 12 1 13 1 13 9 10 11 9 10 11 14 15 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">-179.1742 1.0299 2.0329 -177.7629 8.589 -172.5559 -172.5579 6.2971 178.041 -1.5795 -0.8492 179.5304 122.7423 1.1103 -120.9023 -57.457 -179.089 58.8984 -179.9447 0.6403 1.2578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.6353"
                                 y3="-2.2533"
                                 z3="-0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.0669"
                                 y3="0.0538"
                                 z3="-0.0123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.5557"
                                 y3="1.2416"
                                 z3="-0.1456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0115"
                                 y3="1.5454"
                                 z3="0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4924"
                                 y3="-0.1502"
                                 z3="-0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8316"
                                 y3="-1.1099"
                                 z3="0.2728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.4749" y3="0.6726" z3="0.1811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.0471"
                                 y3="2.1179"
                                 z3="-0.3821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.2013"
                                 y3="1.8980"
                                 z3="1.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.6673"
                                 y3="0.6998"
                                 z3="-0.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.2980"
                                 y3="2.3458"
                                 z3="-0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.7725"
                                 y3="-1.0824"
                                 z3="-0.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7066"
                                 y3="-0.8917"
                                 z3="0.9069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.5113"
                                 y3="0.4109"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.2766"
                                 y3="1.6086"
                                 z3="0.6917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.414145 0.000000 3.495878 1.347690 0.000000 4.043391 2.558678 1.498063 0.000000 2.992868 1.453206 2.477027 3.900145 0.000000 1.225852 1.497592 2.404315 2.915378 2.559841 0.000000 4.280985 2.493748 3.100811 4.572851 1.339177 3.757480 0.000000 4.431714 2.097058 1.089588 2.177015 2.695110 3.408768 2.881024 0.000000 4.590057 3.111309 2.138930 1.093926 4.407624 3.395871 4.912058 2.676303 0.000000 3.585224 2.814873 2.180384 1.092743 4.245710 2.618352 5.155394 3.068751 1.785694 0.000000 4.919399 3.355704 2.125013 1.095601 4.560535 3.867224 5.126540 2.372049 1.769435 1.751117 0.000000 2.737367 2.159485 3.334837 4.664084 1.087688 2.777564 2.082653 3.649052 5.265139 4.810884 5.321924 0.000000 2.015625 2.210023 2.642593 2.606334 3.467785 1.102415 4.523136 3.714119 2.836977 2.156697 3.643454 3.834082 0.000000 4.930137 3.462870 4.153354 5.638261 2.105203 4.609851 1.084992 3.880311 5.996999 6.188016 6.157607 2.393084 5.454780 0.000000 4.904844 2.792095 2.976186 4.338584 2.125344 4.150497 1.084496 2.526480 4.501748 5.102872 4.825716 3.068060 4.707833 1.855861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9109550 2.3601715 1.3437330</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.90622 -9.89859 -0.97480 -0.76790 -0.70439 -0.64862 -0.57146 -0.54724 -0.46708 -0.44445 -0.43522 -0.39593 -0.38236 -0.37369 -0.36412 -0.35313 -0.33292 -0.31705 -0.27777 -0.22022 -0.20447</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.09556 -0.04425 0.02729 0.08339 0.10179 0.12541 0.12826 0.13079 0.14573 0.16301 0.18010 0.18629 0.20345 0.22416 0.24192 0.25443 0.25887 0.27119 0.28320 0.31318 0.32479 0.33371 0.35312 0.36382 0.37284 0.39581 0.41336 0.43980 0.47543 0.49687 0.53033 0.54533 0.55442 0.59101 0.63691 0.65809 0.73060 0.76695 0.80475 0.85510 0.89469 0.91378 0.95683 0.97929 1.05413 1.06670 1.11519 1.14868 1.18261 1.22186 1.30358 1.34856 1.64185 22.31507 22.50769 22.53385 22.60039 22.68364 22.72432 41.51873</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="86">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="86">-18.76555 -9.98480 -9.92708 -9.92120 -9.91051 -9.90622 -9.89859 -0.97480 -0.76790 -0.70439 -0.64862 -0.57146 -0.54724 -0.46708 -0.44445 -0.43522 -0.39593 -0.38236 -0.37369 -0.36412 -0.35313 -0.33292 -0.31705 -0.27777 -0.22022 -0.20447 -0.09556 -0.04425 0.02729 0.08339 0.10179 0.12541 0.12826 0.13079 0.14573 0.16301 0.18010 0.18629 0.20345 0.22416 0.24192 0.25443 0.25887 0.27119 0.28320 0.31318 0.32479 0.33371 0.35312 0.36382 0.37284 0.39581 0.41336 0.43980 0.47543 0.49687 0.53033 0.54533 0.55442 0.59101 0.63691 0.65809 0.73060 0.76695 0.80475 0.85510 0.89469 0.91378 0.95683 0.97929 1.05413 1.06670 1.11519 1.14868 1.18261 1.22186 1.30358 1.34856 1.64185 22.31507 22.50769 22.53385 22.60039 22.68364 22.72432 41.51873</array>
                     <matrix cols="86"
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                             dictRef="g:orbitalcoeff"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="86">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="86">1.13251 0.85917 0.97886 0.84710 1.23857 1.10786 1.03385 0.40828 0.22084 0.34512 1.17435 0.81400 0.76069 0.39281 0.91245 0.91661 0.79282 -0.10662 -0.15874 0.20703 1.17446 0.81404 0.75852 0.52069 0.90818 0.93829 0.73137 0.09136 0.11478 0.22183 1.17415 0.81434 0.72627 0.70025 0.88158 0.94064 0.93073 0.12801 0.23321 0.21639 1.17439 0.81408 0.76223 0.45190 0.90826 0.92361 0.79174 -0.00501 0.13923 0.20203 1.17459 0.81388 0.79610 0.51071 0.88706 0.86719 0.75142 0.18076 0.08263 0.15743 1.17442 0.81424 0.75714 0.56717 0.94234 0.89177 0.79295 0.18101 0.19615 0.25380 0.52008 0.23345 0.50862 0.24814 0.51375 0.24589 0.51181 0.25031 0.51584 0.23617 0.52109 0.29613 0.51667 0.25645 0.51811 0.25563</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5705 3.5114 0.6322</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6132</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-37.0669 -47.1970 -43.1748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9326 -1.2363 -0.2788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4126 -4.7174 -0.6952 -2.9326 -1.2363 -0.2788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.5946 17.0158 -0.2052 5.1249 -1.7189 -0.7438 -3.1101 -4.9206 1.4037 3.5378</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-593.4084 -505.0215 -65.5811 9.1879 -1.2139 -9.8875 -6.7347 0.1897 0.6254 -180.6547 -121.7433 -84.0706 4.5916 2.6662 1.2245</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="-0.348421"
                                 y3="-2.390228"
                                 z3="-0.02081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.016416"
                                 y3="0.01323"
                                 z3="0.013995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.566202"
                                 y3="1.263352"
                                 z3="0.043594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.023802"
                                 y3="1.636133"
                                 z3="0.143983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.482693"
                                 y3="-0.213993"
                                 z3="-0.070562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.819318"
                                 y3="-1.219095"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.469886"
                                 y3="0.716628"
                                 z3="0.030495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.111964"
                                 y3="2.128941"
                                 z3="-0.016559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.186172"
                                 y3="2.283834"
                                 z3="1.028607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.709056"
                                 y3="0.778493"
                                 z3="0.220514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.323704"
                                 y3="2.2396"
                                 z3="-0.735751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.75445"
                                 y3="-1.26874"
                                 z3="-0.213514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.921612"
                                 y3="-1.069688"
                                 z3="0.111312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.522364"
                                 y3="0.425525"
                                 z3="-0.049781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.274914"
                                 y3="1.782907"
                                 z3="0.203176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.431240 0.000000 3.660632 1.379538 0.000000 4.364131 2.610211 1.507860 0.000000 2.844547 1.486186 2.528548 3.970454 0.000000 1.263717 1.489211 2.495321 3.100636 2.514296 0.000000 4.195001 2.552362 3.084949 4.588202 1.360448 3.816539 0.000000 4.542561 2.118088 1.101260 2.197756 2.714987 3.475604 2.748934 0.000000 5.130834 3.322119 2.153122 1.108351 4.572514 3.887975 5.013106 2.529386 0.000000 3.958741 2.838393 2.204135 1.100444 4.317466 2.755738 5.182796 3.136570 1.786750 0.000000 5.084112 3.315872 2.156213 1.108173 4.577255 3.850635 5.087739 2.542040 1.770263 1.788232 0.000000 2.391011 2.171629 3.444274 4.779255 1.098535 2.586690 2.124400 3.778993 5.449051 4.929750 5.404862 0.000000 2.058206 2.222192 2.699036 2.707946 3.514909 1.114664 4.741593 3.792494 3.486765 2.011906 3.439561 3.695750 0.000000 4.786677 3.530683 4.174571 5.680059 2.137680 4.643600 1.094941 3.812290 6.099477 6.247259 6.159378 2.454153 5.647875 0.000000 4.934279 2.875475 2.892636 4.301628 2.165677 4.314272 1.097626 2.201448 4.564378 5.084202 4.715659 3.123630 5.075092 1.860807 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7503257 2.3672074 1.2834875</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= 85 85 85 85 86 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 1711 NPrTT= 8686 LenC2= 1675 LenP2D= 6304.</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= 86 RedAO= T EigKep= 1.85D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 85 85 85 85 86 MxSgAt= 15 MxSgA2= 15.</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">-308.024517606749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.077572813651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053055206901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.121240185862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043667372211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-307.843163980060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.278076205801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.163560134770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320396154710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185559386769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021999251999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185759601434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200214665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185783318644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023717210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185787933065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004614421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826670123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038737059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826565338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826738937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826744252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826746937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826747583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826747590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185826747597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-308.185826748</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">3.070513422956e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.257717183465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.726248208108e+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=7948615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41972 IEndB=       41972 NGot=  2818572288 MDV=  2811530906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2811530906 LenY=  2811523069</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=   3741 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.24439524e-01 1.38148432e+00 2.48730237e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010278024 -0.046743707 -0.014563622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014135106 -0.014165344 0.004448621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052052 0.025016710 0.003686609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002285211 -0.000437361 -0.007574959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001478234 -0.016521959 -0.007937619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420718 0.030062714 0.008247754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011115005 0.010315606 0.002682269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073206 0.004299993 -0.003674799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090662 0.003280501 0.007820254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042438 -0.004180588 0.001775671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002514488 0.005948936 -0.001809372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182032 -0.008779917 -0.001567627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008060620 0.004578698 0.004284386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007019771 0.000401081 -0.000890510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429945 0.006924638 0.005072945</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046743707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011312183</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">-308.196788460504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196838463128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050002625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196836783973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001679155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196838805161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002021188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839321030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839066025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000255005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839388450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839388691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839401770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839402274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839402275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196839402277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-308.196839402</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">3.066093336373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.249755891029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.689292900585e+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=7948615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41972 IEndB=       41972 NGot=  2818572288 MDV=  2811530906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2811530906 LenY=  2811523069</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=   3741 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="86">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="86">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="86">-18.762784 -9.984419 -9.941131 -9.930610 -9.917165 -9.911400 -9.902374 -0.951356 -0.760751 -0.698932 -0.649002 -0.575887 -0.544649 -0.461236 -0.441124 -0.434251 -0.392083 -0.375947 -0.367039 -0.362253 -0.352570 -0.336785 -0.312522 -0.282687 -0.214496 -0.205257 -0.108218 -0.052178 0.055075 0.070141 0.085871 0.109604 0.128197 0.139693 0.147299 0.152551 0.160835 0.181707 0.195947 0.228894 0.234978 0.250475 0.260320 0.273884 0.294779 0.319239 0.321148 0.330830 0.350200 0.356946 0.358393 0.391522 0.397810 0.455392 0.458180 0.494710 0.501026 0.529190 0.543871 0.563013 0.654925 0.689224 0.721868 0.745690 0.816942 0.885608 0.902637 0.929336 0.971343 0.988508 1.034671 1.050627 1.091945 1.160151 1.211322 1.257420 1.328575 1.355129 1.669118 22.299594 22.509108 22.539250 22.597804 22.673373 22.708732 41.525993</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="86">29.117521 15.955690 15.956308 15.955133 15.956276 15.955916 15.956558 2.660754 1.549109 1.493213 1.578735 1.525168 1.385122 1.395125 1.222476 1.170303 0.947633 1.218659 1.272354 2.053293 1.462663 1.401153 1.280222 1.343329 1.244669 2.247286 1.680638 1.509954 1.658619 1.210494 1.187876 1.218686 1.002283 1.238333 0.959655 0.991930 0.998906 1.370890 1.196535 1.306070 1.214732 0.921708 1.509613 1.323577 1.614911 1.385538 1.332354 1.612421 2.439980 2.025178 1.482662 2.042022 1.582497 2.272623 1.576999 1.864344 2.502038 2.421921 2.480697 2.241485 1.866247 2.689322 2.674849 2.616834 2.746553 3.119818 2.867687 3.034376 2.995645 3.000042 2.513770 2.560610 2.733727 2.617435 2.547929 2.570042 2.704112 2.829510 5.045308 57.410383 57.398056 57.397172 57.391673 57.402603 57.386912 105.844692</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.066093336373D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT354.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 21:29:00 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.172168 0.294603 -0.273510 -0.745570 -0.162457 -0.221774 -0.570987 0.246466 0.243242 0.240366 0.237880 0.247997 0.182780 0.226876 0.226255</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="21">-9.91140 -9.90237 -0.95136 -0.76075 -0.69893 -0.64900 -0.57589 -0.54465 -0.46124 -0.44112 -0.43425 -0.39208 -0.37595 -0.36704 -0.36225 -0.35257 -0.33679 -0.31252 -0.28269 -0.21450 -0.20526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.10822 -0.05218 0.05507 0.07014 0.08587 0.10960 0.12820 0.13969 0.14730 0.15255 0.16084 0.18171 0.19595 0.22889 0.23498 0.25048 0.26032 0.27388 0.29478 0.31924 0.32115 0.33083 0.35020 0.35695 0.35839 0.39152 0.39781 0.45539 0.45818 0.49471 0.50103 0.52919 0.54387 0.56301 0.65492 0.68922 0.72187 0.74569 0.81694 0.88561 0.90264 0.92934 0.97134 0.98851 1.03467 1.05063 1.09195 1.16015 1.21132 1.25742 1.32857 1.35513 1.66912 22.29959 22.50911 22.53925 22.59780 22.67337 22.70873 41.52599</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="86">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="86">-18.76278 -9.98442 -9.94113 -9.93061 -9.91716 -9.91140 -9.90237 -0.95136 -0.76075 -0.69893 -0.64900 -0.57589 -0.54465 -0.46124 -0.44112 -0.43425 -0.39208 -0.37595 -0.36704 -0.36225 -0.35257 -0.33679 -0.31252 -0.28269 -0.21450 -0.20526 -0.10822 -0.05218 0.05507 0.07014 0.08587 0.10960 0.12820 0.13969 0.14730 0.15255 0.16084 0.18171 0.19595 0.22889 0.23498 0.25048 0.26032 0.27388 0.29478 0.31924 0.32115 0.33083 0.35020 0.35695 0.35839 0.39152 0.39781 0.45539 0.45818 0.49471 0.50103 0.52919 0.54387 0.56301 0.65492 0.68922 0.72187 0.74569 0.81694 0.88561 0.90264 0.92934 0.97134 0.98851 1.03467 1.05063 1.09195 1.16015 1.21132 1.25742 1.32857 1.35513 1.66912 22.29959 22.50911 22.53925 22.59780 22.67337 22.70873 41.52599</array>
                        <matrix cols="86"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="86">0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12054 0.02204 0.00517 -0.02465 -0.03587 0.01850 -0.02279 -0.01617 0.02395 -0.00002 -0.00102 0.01016 0.04903 0.00062 0.01045 -0.01024 0.00077 0.00001 0.00124 -0.00008 -0.00049 -0.00158 0.01085 0.01434 -0.00243 0.01119 -0.00546 0.01704 0.01545 -0.01515 -0.00352 -0.04335 0.00447 -0.01341 0.00739 -0.01252 0.00103 0.00546 0.01013 -0.00061 0.02287 -0.00413 -0.00883 0.00226 0.01034 -0.00288 0.02089 0.00490 0.00874 0.02400 0.02143 0.00544 0.00587 0.00445 -0.00218 -0.00004 0.00330 0.00595 -0.00104 -0.00245 -0.00574 0.00323 -0.00535 0.00005 0.01549 -0.00928 -0.00140 0.00854 -0.02079 -0.00306 0.01878 0.14890 -0.00274 -0.00360 -0.00520 -0.00043 -0.00027 0.00018 -1.73063 0.45930 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.16031 0.02952 0.00691 -0.03303 -0.04817 0.02483 -0.03063 -0.02165 0.03200 -0.00002 -0.00140 0.01346 0.06552 0.00083 0.01392 -0.01370 0.00103 0.00001 0.00176 -0.00011 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-2.22750 -0.43262 -0.73855 2.37005 -0.36536 -0.09612 -0.03648 0.02669 0.03510 0.00961 -0.09337 -0.01590</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   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">3   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">4   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">5   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">6   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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="86">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</array>
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="86">1.13257 0.85912 0.98001 0.86548 1.31539 1.10377 0.93397 0.42355 0.24825 0.35324 1.17441 0.81401 0.75977 0.41788 0.90421 0.91000 0.77824 -0.09903 -0.19668 0.23157 1.17450 0.81403 0.75869 0.55155 0.90987 0.94591 0.69320 0.04685 0.10016 0.21725 1.17419 0.81435 0.72399 0.72174 0.87677 0.93401 0.92276 0.12972 0.22724 0.20944 1.17444 0.81411 0.76151 0.47818 0.89169 0.95967 0.74359 -0.00820 0.10064 0.23402 1.17463 0.81393 0.79323 0.51224 0.95777 0.86873 0.65940 0.16334 0.07970 0.18124 1.17443 0.81427 0.75337 0.59647 0.93839 0.92571 0.74493 0.18358 0.15764 0.27338 0.51596 0.26508 0.50368 0.25730 0.51178 0.26045 0.50372 0.25601 0.50881 0.23680 0.51534 0.31771 0.51216 0.26774 0.51485 0.28064</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.215344 0.305611 -0.211999 -0.734214 -0.149666 -0.204197 -0.562167 0.218962 0.239019 0.227765 0.240274 0.254387 0.166958 0.220104 0.204508</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">-4.59704046e-01 1.60386075e+00 5.43104666e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1685 4.0766 0.1380</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2430</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.1882 -47.1034 -44.5030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0350 -0.4563 0.3940</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4100 -4.5052 -1.9048 -2.0350 -0.4563 0.3940</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.4186 26.7978 -3.8335 1.5578 -1.1459 -1.4514 -4.9516 -3.8959 -0.3488 0.9322</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-582.0776 -569.9123 -55.0427 20.7177 5.5214 6.4039 -6.5137 8.5825 -7.2333 -180.3120 -124.0907 -91.6000 -0.8826 2.9518 3.0506</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">-308.1968394</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.903E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.079E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7656973,-3.3495279,-1.4161694,-1.5129802,-0.3392216,0.2929291</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.459704 1.6038607 0.0543105</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="-0.34842086"
                        y3="-2.39022776"
                        z3="-0.02081031">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000106498 0.000139952 0.000000495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000148084 -0.000099778 -0.000093772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000079101 0.000021232 -0.000028837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000044803 0.000141147 0.000137241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000180528 0.000086322 0.000006969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001848 -0.000006004 0.000094437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016564 -0.000074079 0.000010402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000065453 -0.000034726 0.000053643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005009 -0.000079604 -0.000085217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003692 -0.000006279 -0.000054926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009125 -0.000076351 -0.000005589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016430 0.000064985 0.000008178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000079899 -0.000049359 -0.000010099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000043353 0.000025204 -0.000018263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018011 -0.000052661 -0.000014662</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.01641631"
                        y3="0.01323044"
                        z3="0.0139948"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.56620231"
                        y3="1.26335224"
                        z3="0.04359407"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.02380209"
                        y3="1.63613274"
                        z3="0.1439831"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48269293"
                        y3="-0.21399324"
                        z3="-0.07056235"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.81931755"
                        y3="-1.21909535"
                        z3="0.03990041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46988558"
                        y3="0.71662786"
                        z3="0.03049548"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.1119645"
                        y3="2.12894138"
                        z3="-0.01655866"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.18617185"
                        y3="2.28383424"
                        z3="1.02860728"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.70905616"
                        y3="0.77849283"
                        z3="0.2205143"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.32370444"
                        y3="2.23960042"
                        z3="-0.73575099"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.75445007"
                        y3="-1.26874038"
                        z3="-0.21351381"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.92161202"
                        y3="-1.06968753"
                        z3="0.11131152"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.522364"
                        y3="0.42552543"
                        z3="-0.04978093"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.27491388"
                        y3="1.78290667"
                        z3="0.20317611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030177</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H8O)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-0.34842"
                        y3="-2.39023"
                        z3="-0.02081"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.01642"
                        y3="0.01323"
                        z3="0.0140"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.5662"
                        y3="1.26335"
                        z3="0.04359"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0238"
                        y3="1.63613"
                        z3="0.14398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.48269"
                        y3="-0.21399"
                        z3="-0.07056"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.81932"
                        y3="-1.2191"
                        z3="0.0399"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.46989"
                        y3="0.71663"
                        z3="0.0305"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.11196"
                        y3="2.12894"
                        z3="-0.01656"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.18617"
                        y3="2.28383"
                        z3="1.02861"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.70906"
                        y3="0.77849"
                        z3="0.22051"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.3237"
                        y3="2.2396"
                        z3="-0.73575"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.75445"
                        y3="-1.26874"
                        z3="-0.21351"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.92161"
                        y3="-1.06969"
                        z3="0.11131"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.52236"
                        y3="0.42553"
                        z3="-0.04978"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.27491"
                        y3="1.78291"
                        z3="0.20318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <formula concise="C 6 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</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/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/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-1167.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=000030177-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">000030177</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">16 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000169 0.000079 0.078904 0.021775</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.647000e-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">266.0204206622</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="-0.348421"
                                 y3="-2.390228"
                                 z3="-0.02081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.016416"
                                 y3="0.01323"
                                 z3="0.013995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.566202"
                                 y3="1.263352"
                                 z3="0.043594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.023802"
                                 y3="1.636133"
                                 z3="0.143983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.482693"
                                 y3="-0.213993"
                                 z3="-0.070562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.819318"
                                 y3="-1.219095"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.469886"
                                 y3="0.716628"
                                 z3="0.030495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.111964"
                                 y3="2.128941"
                                 z3="-0.016559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.186172"
                                 y3="2.283834"
                                 z3="1.028607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.709056"
                                 y3="0.778493"
                                 z3="0.220514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.323704"
                                 y3="2.2396"
                                 z3="-0.735751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.75445"
                                 y3="-1.26874"
                                 z3="-0.213514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.921612"
                                 y3="-1.069688"
                                 z3="0.111312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.522364"
                                 y3="0.425525"
                                 z3="-0.049781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.274914"
                                 y3="1.782907"
                                 z3="0.203176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.431240 0.000000 3.660632 1.379538 0.000000 4.364131 2.610211 1.507860 0.000000 2.844548 1.486186 2.528547 3.970454 0.000000 1.263718 1.489210 2.495321 3.100636 2.514296 0.000000 4.195002 2.552363 3.084949 4.588202 1.360448 3.816540 0.000000 4.542561 2.118088 1.101259 2.197756 2.714987 3.475603 2.748934 0.000000 5.130834 3.322119 2.153123 1.108350 4.572514 3.887974 5.013107 2.529386 0.000000 3.958741 2.838393 2.204135 1.100444 4.317466 2.755737 5.182796 3.136569 1.786749 0.000000 5.084112 3.315872 2.156212 1.108172 4.577254 3.850634 5.087738 2.542039 1.770263 1.788232 0.000000 2.391012 2.171628 3.444274 4.779255 1.098535 2.586690 2.124400 3.778993 5.449050 4.929749 5.404861 0.000000 2.058206 2.222191 2.699036 2.707947 3.514909 1.114663 4.741594 3.792494 3.486765 2.011906 3.439561 3.695750 0.000000 4.786677 3.530683 4.174571 5.680059 2.137679 4.643600 1.094941 3.812290 6.099477 6.247259 6.159378 2.454152 5.647875 0.000000 4.934279 2.875475 2.892636 4.301628 2.165677 4.314272 1.097626 2.201449 4.564379 5.084202 4.715659 3.123630 5.075093 1.860808 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H8O</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="0.651327"
                                 y3="2.350832"
                                 z3="-0.012023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.03676"
                                 y3="-0.001293"
                                 z3="0.015253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.992475"
                                 y3="-0.919569"
                                 z3="0.039159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.481542"
                                 y3="-0.687386"
                                 z3="-0.00995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.475779"
                                 y3="-0.370849"
                                 z3="0.05267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.245321"
                                 y3="1.460414"
                                 z3="-0.024638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.011246"
                                 y3="-1.617468"
                                 z3="-0.047502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.709103"
                                 y3="-1.981607"
                                 z3="0.106599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.918951"
                                 y3="-1.232814"
                                 z3="-0.869963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.775165"
                                 y3="0.36988"
                                 z3="-0.093321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.96237"
                                 y3="-1.108358"
                                 z3="0.895385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.146721"
                                 y3="0.492778"
                                 z3="0.156415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.318967"
                                 y3="1.757765"
                                 z3="-0.061247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.095387"
                                 y3="-1.764846"
                                 z3="-0.004917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.405151"
                                 y3="-2.522538"
                                 z3="-0.182714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">88.06360000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7503252 2.3672074 1.2834874</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= 1711 NPrTT= 8686 LenC2= 1675 LenP2D= 6304.</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= 86 RedAO= T EigKep= 1.85D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 85 85 85 85 86 MxSgAt= 15 MxSgA2= 15.</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">-308.042657871504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.089082788825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046424917322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.116244700539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027161911714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-307.929421627685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.186823072853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.185372791588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255951163903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.195800897448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010428105860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196801859797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001000962349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196823280152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021420355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196827369517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004089365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196827975278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000605761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843441593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015466316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843498060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843481342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843501239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843502072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843502175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843502193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196843502196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-308.196843502</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">3.066092439259e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.249755664910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.689291568196e+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=7948587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41944 IEndB=       41944 NGot=   402653184 MDV=   395611830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   395611830 LenY=   395603993</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=   3741 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652944 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=7939627.</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= 3741 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 3.25D-15 2.08D-09 XBig12= 2.46D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 3.25D-15 2.08D-09 XBig12= 8.67D+01 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 3.25D-15 2.08D-09 XBig12= 3.22D-01 9.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 3.25D-15 2.08D-09 XBig12= 1.05D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 3.25D-15 2.08D-09 XBig12= 1.23D-08 1.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.25D-15 2.08D-09 XBig12= 6.17D-13 1.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 205 with 48 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 70.66 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">93.418 3.310 84.833 -0.200 0.666 33.719</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">182.114 35.481 185.884 -1.832 1.629 48.882</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">PT201.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 21:30:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-18.76279 -9.98442 -9.94115 -9.93062 -9.91717 -9.91140 -9.90237 -0.95136 -0.76075 -0.69893 -0.64900 -0.57589 -0.54465 -0.46124 -0.44113 -0.43425 -0.39209 -0.37595 -0.36704 -0.36226 -0.35257 -0.33679 -0.31252 -0.28269 -0.21450 -0.20526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.10822 -0.05218 0.05506 0.07013 0.08586 0.10959 0.12818 0.13968 0.14728 0.15252 0.16083 0.18170 0.19594 0.22881 0.23497 0.25047 0.26032 0.27385 0.29478 0.31922 0.32108 0.33081 0.35019 0.35692 0.35838 0.39151 0.39781 0.45539 0.45816 0.49473 0.50101 0.52922 0.54386 0.56300 0.65496 0.68923 0.72187 0.74573 0.81695 0.88560 0.90264 0.92933 0.97132 0.98846 1.03466 1.05062 1.09193 1.16016 1.21131 1.25742 1.32855 1.35511 1.66911 22.29959 22.50911 22.53924 22.59780 22.67337 22.70873 41.52599</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">O C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.215336 0.305593 -0.211999 -0.734292 -0.149672 -0.204225 -0.562160 0.219003 0.239033 0.227782 0.240305 0.254418 0.166958 0.220083 0.204510</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.215336 0.305593 0.007003 -0.027172 0.104746 -0.037267 -0.137568</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">-1.05679946e+00 -1.29213126e+00 6.52252440e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.34177950e+01 3.30960087e+00 8.48331747e+01 -1.99958701e-01 6.66387660e-01 3.37186247e+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">-2.3642 -0.0007 -0.0003 -0.0002 6.8990 13.0896 46.8582 117.9893 153.1088</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">46.6988 117.9330 153.0923 205.6156 222.8736 244.5438 382.7851 389.2666 536.7036 623.5777 688.0461 755.6798 862.8489 939.1358 964.0934 974.1380 1036.6118 1037.5724 1042.9955 1137.4277 1219.6176 1290.9415 1350.8240 1387.4181 1404.3163 1438.8934 1459.5764 1465.8425 1586.4870 1636.6500 1645.8809 2923.7169 2969.3856 3032.9467 3082.7815 3089.4361 3114.1295 3117.0925 3196.7662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">1.8931 1.2927 1.9924 2.4735 2.6629 4.6128 2.8290 2.2991 2.9288 4.3339 1.6208 3.2477 1.2741 1.3532 1.6090 1.7988 1.5097 1.2746 1.4941 2.5235 2.9735 1.2543 1.3144 1.3696 1.2054 1.2533 1.0495 1.1145 7.8543 5.0421 4.3158 1.0845 1.0401 1.0955 1.0889 1.0621 1.0953 1.0914 1.1128</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0024 0.0106 0.0275 0.0616 0.0779 0.1625 0.2442 0.2053 0.4971 0.9929 0.4521 1.0927 0.5589 0.7032 0.8811 1.0057 0.9558 0.8085 0.9576 1.9236 2.6059 1.2316 1.4131 1.5533 1.4006 1.5289 1.3173 1.4110 11.6475 7.9575 6.8883 5.4619 5.4031 5.9371 6.0969 5.9730 6.2583 6.2481 6.7000</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0509 0.2548 5.5981 4.2072 4.2027 6.1968 5.0103 8.3582 6.4204 6.4227 0.4515 23.5119 18.8526 80.7880 20.0083 0.3795 3.5547 13.4195 5.0483 7.1150 39.4241 1.5293 30.5363 8.8007 5.1510 6.9266 16.0987 32.5215 159.9380 55.0437 14.2685 87.3590 19.3593 14.3170 4.2395 9.5547 34.7157 8.1252 18.6967</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">8 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.11 0.00 -0.01 -0.04 -0.01 -0.01 0.17 0.00 0.00 -0.07 -0.01 0.02 -0.17 0.00 0.01 0.30 0.07 -0.17 0.03 0.02 -0.02 -0.27 -0.07 0.17 0.00 -0.01 -0.05 0.52 0.01 0.00 -0.18 -0.02 -0.02 -0.03 -0.01 0.08 -0.61 -0.01 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 0.01 -0.01 0.03 0.00 0.00 0.04 -0.11 -0.43 0.37 0.02 -0.02 -0.49 0.09 0.50 0.31 0.00 0.01 -0.09 0.00 -0.01 -0.18 0.01 0.00 0.03 0.01 -0.01 0.08 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.02 0.01 0.00 -0.21 0.00 0.00 0.02 0.01 0.01 0.06 -0.03 0.30 -0.08 -0.03 0.02 0.49 0.04 -0.34 -0.03 -0.01 -0.01 0.11 0.02 -0.01 -0.65 -0.01 -0.01 0.11 0.00 0.01 -0.08 -0.04 0.09 0.06 0.04 0.05 0.02 0.06 0.03 0.20 0.06 -0.08 -0.10 0.02 -0.02 -0.11 0.00 0.05 -0.03 -0.14 -0.10 -0.01 0.11 0.06 0.42 0.33 -0.10 -0.23 -0.01 -0.11 -0.17 -0.13 -0.15 -0.23 0.12 -0.07 -0.33 -0.01 -0.01 -0.08 -0.15 -0.23 -0.17 -0.27 -0.05 0.24 0.03 -0.12 0.05 -0.04 -0.08 0.02 -0.08 -0.03 0.18 -0.06 0.12 -0.08 -0.01 0.04 -0.09 -0.01 -0.07 -0.04 0.16 0.11 -0.02 -0.16 -0.04 0.35 0.08 0.20 -0.21 0.06 0.15 -0.12 -0.31 0.13 -0.21 -0.11 0.14 -0.30 0.01 -0.01 -0.10 0.19 0.30 -0.18 0.28 -0.01 0.21 0.31 -0.11 0.02 -0.12 0.08 -0.01 -0.05 0.00 0.01 -0.08 -0.28 0.00 -0.12 0.12 -0.02 0.07 0.12 -0.01 -0.08 0.14 0.01 0.11 0.04 0.03 0.02 -0.42 0.03 -0.26 -0.33 -0.06 0.00 -0.33 0.02 -0.14 0.14 -0.06 0.12 0.33 -0.01 -0.08 0.18 -0.01 -0.04 0.11 0.05 0.01 -0.14 0.00 -0.01 -0.01 0.17 0.09 -0.09 -0.06 0.14 0.07 -0.01 0.01 0.14 0.04 -0.06 -0.06 -0.04 -0.17 0.08 -0.03 0.07 -0.10 -0.25 -0.01 0.13 0.03 0.30 0.11 0.02 0.12 0.17 0.03 0.02 0.14 -0.19 -0.03 0.00 -0.38 -0.19 -0.10 -0.36 -0.36 0.18 0.23 -0.01 0.09 -0.01 0.01 0.01 0.24 -0.06 0.05 -0.06 -0.09 -0.05 -0.02 0.01 -0.08 0.04 0.05 0.03 -0.05 0.09 -0.05 -0.05 -0.05 0.03 -0.32 -0.09 -0.14 0.04 -0.20 -0.08 -0.02 0.01 -0.06 0.04 0.03 -0.06 -0.25 0.05 -0.03 -0.50 0.13 0.09 -0.48 0.15 -0.14 0.29 -0.03 -0.09 0.00 0.13 -0.01 -0.02 -0.06 0.17 -0.01 -0.17 -0.02 0.00 0.22 0.13 0.01 0.02 -0.13 0.00 -0.02 0.04 0.00 -0.18 0.13 0.03 -0.02 -0.17 0.02 -0.49 -0.11 0.00 -0.02 -0.17 0.01 0.20 0.14 0.02 -0.01 -0.24 0.05 -0.08 -0.36 -0.02 -0.37 0.26 0.01 0.02 0.25 0.00 0.00 -0.20 -0.03 -0.07 -0.27 0.00 -0.11 -0.03 0.00 0.05 0.10 0.01 0.24 -0.03 0.01 -0.07 0.09 0.01 -0.16 -0.30 0.08 -0.30 0.16 -0.02 0.25 0.07 0.02 -0.25 0.14 0.00 -0.07 0.19 -0.01 0.21 -0.10 0.07 -0.11 -0.20 -0.05 -0.33 0.26 0.03 0.00 0.00 0.01 0.00 0.00 -0.14 0.01 0.02 -0.03 0.02 0.00 0.00 -0.02 -0.02 0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.04 0.33 -0.06 0.02 0.03 -0.01 0.00 0.05 0.12 -0.04 0.03 -0.01 0.01 -0.17 -0.01 0.00 0.31 0.04 0.10 -0.72 -0.02 -0.05 0.39 -0.05 0.03 0.00 0.06 -0.05 0.01 0.01 0.14 0.00 0.10 0.03 0.00 -0.22 -0.02 -0.03 0.21 -0.22 0.02 -0.11 0.10 0.01 -0.04 0.12 -0.06 0.27 -0.16 0.03 -0.22 -0.07 -0.01 0.22 -0.14 -0.01 -0.26 0.00 -0.01 0.15 -0.44 -0.02 -0.07 0.47 0.11 0.17 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.05 0.78 -0.36 0.06 0.09 -0.02 0.01 0.17 0.36 -0.05 0.12 0.02 -0.01 -0.07 0.00 0.00 0.09 0.00 0.02 0.15 0.03 -0.01 -0.11 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.02 -0.01 -0.02 0.17 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.04 0.01 -0.01 0.01 0.00 -0.06 0.00 -0.01 -0.07 0.03 0.09 -0.63 0.05 0.07 -0.74 0.02 0.03 0.00 -0.07 -0.09 0.00 -0.09 0.00 0.00 0.13 0.07 0.00 -0.01 -0.02 -0.01 -0.03 0.05 0.01 0.07 0.00 0.01 -0.38 -0.08 0.03 0.34 -0.23 0.07 -0.32 -0.07 0.00 0.35 -0.24 -0.02 -0.21 0.14 -0.01 -0.01 0.13 -0.06 0.02 -0.36 -0.05 -0.24 0.22 -0.05 0.00 0.00 -0.06 0.01 0.01 -0.10 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.24 0.00 0.00 -0.01 0.03 0.03 0.27 -0.08 0.02 0.00 0.03 0.01 0.03 0.02 0.02 0.02 0.00 0.00 0.03 0.03 -0.03 -0.91 0.00 0.01 0.00 0.00 -0.02 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99574 -0.09217 0.00101 0.09217 0.99574 0.0015 -0.00114 -0.00141 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-308.109645</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.598</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.507</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.169</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.572</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-92.353495</scalar>
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                        <list>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.348421"
                        y3="-2.390228"
                        z3="-0.02081">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000118421 0.000147111 0.000001357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000164971 -0.000147373 -0.000074123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000062331 -0.000020694 0.000013187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000120674 0.000160424 0.000147267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000168653 0.000116123 -0.000032420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000073060 0.000031546 0.000093314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011145 -0.000072701 0.000008386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000078319 -0.000005139 0.000057820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008376 -0.000076472 -0.000090785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000041768 0.000012937 -0.000091054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009666 -0.000072591 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000294 0.000056961 0.000017212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000047002 -0.000094693 -0.000031320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000053614 0.000017731 -0.000012663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002486 -0.000053168 -0.000006207</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.016416"
                        y3="0.01323"
                        z3="0.013995"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.566202"
                        y3="1.263352"
                        z3="0.043594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.023802"
                        y3="1.636133"
                        z3="0.143983"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.482693"
                        y3="-0.213993"
                        z3="-0.070562"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.819318"
                        y3="-1.219095"
                        z3="0.0399"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.469886"
                        y3="0.716628"
                        z3="0.030495"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.111964"
                        y3="2.128941"
                        z3="-0.016559"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.186172"
                        y3="2.283834"
                        z3="1.028607"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.709056"
                        y3="0.778493"
                        z3="0.220514"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.323704"
                        y3="2.2396"
                        z3="-0.735751"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.75445"
                        y3="-1.26874"
                        z3="-0.213514"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.921612"
                        y3="-1.069688"
                        z3="0.111312"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.522364"
                        y3="0.425525"
                        z3="-0.049781"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.274914"
                        y3="1.782907"
                        z3="0.203176"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">88.06360000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H8O/c1-3-6(4-2)5-7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,3,6,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:;s2;s3;s2;s1s2;s5;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
