<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102351</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.7091"
                        y3="-1.3188"
                        z3="-0.0040"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5911"
                        y3="-0.0957"
                        z3="0.0061"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.2604"
                        y3="0.5736"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8002"
                        y3="0.8021"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8662"
                        y3="-0.1515"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1803"
                        y3="0.4500"
                        z3="-0.0038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3144"
                        y3="-0.2597"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2424"
                        y3="1.6584"
                        z3="-0.0150"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.2070"
                        y3="0.8529"
                        z3="-1.0136"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.5480"
                        y3="1.8102"
                        z3="0.3394"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.5516"
                        y3="0.3968"
                        z3="0.6831"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8248"
                        y3="-1.2376"
                        z3="0.0147"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.2430"
                        y3="1.5350"
                        z3="-0.0142"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.2748"
                        y3="0.2449"
                        z3="-0.0038"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.3146"
                        y3="-1.3446"
                        z3="0.0121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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-28796.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=000102351.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102351</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 3 3 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 8 9 10 11 6 12 7 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2288 1.4896 1.506 1.3398 1.085 1.0929 1.0933 1.0937 1.4452 1.087 1.3379 1.0869 1.0849 1.0849</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">1 1 3 2 2 5 2 2 2 9 9 10 3 3 6 5 5 7 6 6 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">3 4 4 5 8 8 9 10 11 10 11 11 6 12 12 7 13 13 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">122.2064 121.0807 116.7014 120.5304 117.6534 121.8161 109.306 111.2916 109.1429 109.3405 109.9314 107.8092 122.637 120.5839 116.7791 123.3654 117.9034 118.7312 120.2424 122.049 117.7086</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">1 1 4 4 1 1 1 3 3 3 2 2 8 8 3 3 12 12 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">5 8 5 8 9 10 11 9 10 11 6 12 6 12 7 13 7 13 14 15 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">-1.2525 178.6742 179.9687 -0.1046 -78.0201 161.1065 42.2416 100.7735 -20.1 -138.9649 -179.9395 -0.0356 0.1369 -179.9592 179.9923 -0.0155 0.085 -179.9228 179.9928 0.0008 0.0006 -179.9913</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= 1649 LenP2D= 6148.</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= 2.46D-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 14 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">0.00074 0.00850 0.01483 0.01924 0.02176 0.02215 0.02835 0.02911 0.02911 0.03386 0.06283 0.06968 0.14026 0.14763 0.15822 0.16000 0.16003 0.16040 0.16117 0.16418 0.20336 0.21726 0.22655 0.23958 0.25024 0.31127 0.32490 0.34262 0.34513 0.34733 0.35133 0.35281 0.35396 0.35463 0.38490 0.39991 0.56913 0.63989 0.78234</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14280905D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00231196 0.00000498 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000480 0.00000042 0.00000042</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">2.39867 2.81451 2.88211 2.59407 2.07676 2.09182 2.09187 2.07957 2.75298 2.07929 2.58326 2.07834 2.06939 2.07298 2.13045 2.12078 2.03196 2.12686 2.05278 2.10354 1.92856 1.92765 1.92200 1.86720 1.90900 1.90855 2.17236 2.04673 2.06410 2.15514 2.04427 2.08378 2.12528 2.11721 2.04069 -0.00142 3.14051 3.13959 -0.00166 -2.11438 2.10626 -0.00348 1.02779 -1.03475 3.13869 -3.14089 0.00056 0.00035 -3.14139 3.14034 -0.00095 -0.00111 3.14078 -3.14147 -0.00005 -0.00018 3.14124</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="57">0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="57">0.00000 -0.00001 0.00007 0.00002 -0.00002 0.00000 -0.00009 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 -0.00009 0.00006 0.00003 -0.00034 0.00040 -0.00003 0.00026 -0.00043 0.00014 0.00004 -0.00004 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00018 -0.00012 0.00013 0.00019 0.00593 0.00558 0.00516 0.00563 0.00527 0.00485 0.00006 0.00005 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="57">0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 0.00006 -0.00007 -0.00001 0.00008 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00012 0.00008 0.00012 0.00018 0.00031 0.00017 0.00017 0.00030 0.00017 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="57">0.00001 0.00000 0.00006 0.00003 -0.00001 0.00004 -0.00009 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00020 0.00020 -0.00006 0.00004 0.00002 -0.00040 0.00040 0.00004 0.00018 -0.00044 0.00022 0.00006 -0.00008 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00010 0.00000 0.00021 0.00031 0.00611 0.00588 0.00533 0.00580 0.00557 0.00502 0.00011 0.00008 0.00001 -0.00003 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="57">2.39868 2.81451 2.88218 2.59410 2.07675 2.09186 2.09177 2.07961 2.75295 2.07931 2.58327 2.07834 2.06939 2.07299 2.13046 2.12057 2.03215 2.12680 2.05282 2.10356 1.92816 1.92804 1.92204 1.86738 1.90856 1.90877 2.17242 2.04665 2.06412 2.15509 2.04429 2.08381 2.12531 2.11719 2.04068 -0.00153 3.14052 3.13980 -0.00134 -2.10827 2.11215 0.00185 1.03359 -1.02918 -3.13948 -3.14078 0.00063 0.00035 -3.14142 3.14028 -0.00102 -0.00113 3.14075 -3.14148 -0.00004 -0.00018 3.14125</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">0.000037 0.000009 0.008650 0.002312</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">-6.199817e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 3 4 4 4 5 5 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 3 4 5 8 9 10 11 6 12 7 13 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.2693 1.4894 1.5251 1.3727 1.099 1.1069 1.107 1.1005 1.4568 1.1003 1.367 1.0998 1.0951 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">1 1 3 2 2 5 2 2 2 9 9 10 3 3 6 5 5 7 6 6 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">3 4 4 5 8 8 9 10 11 10 11 11 6 12 12 7 13 13 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">122.066 121.5116 116.4225 121.8602 117.6158 120.5239 110.4984 110.4459 110.1223 106.9825 109.3778 109.3519 124.4669 117.2689 118.2642 123.4802 117.1278 119.392 121.7697 121.3074 116.9229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">1 1 4 4 1 1 1 3 3 3 2 2 8 8 3 3 12 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">5 8 5 8 9 10 11 9 10 11 6 12 6 12 7 13 7 13 14 15 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">-0.0816 179.9383 179.8851 -0.095 -121.1451 120.68 -0.1993 58.8879 -59.2869 -180.1663 -179.9597 0.0321 0.0198 -179.9884 179.9283 -0.0546 -0.0634 179.9536 -179.9931 -0.0031 -0.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.7091"
                                 y3="-1.3188"
                                 z3="-0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.5911"
                                 y3="-0.0957"
                                 z3="0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.2604"
                                 y3="0.5736"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8002"
                                 y3="0.8021"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.8662"
                                 y3="-0.1515"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1803"
                                 y3="0.4500"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.3144"
                                 y3="-0.2597"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.2424"
                                 y3="1.6584"
                                 z3="-0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.2070"
                                 y3="0.8529"
                                 z3="-1.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.5480"
                                 y3="1.8102"
                                 z3="0.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.5516"
                                 y3="0.3968"
                                 z3="0.6831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8248"
                                 y3="-1.2376"
                                 z3="0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.2430"
                                 y3="1.5350"
                                 z3="-0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.2748"
                                 y3="0.2449"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.3146"
                                 y3="-1.3446"
                                 z3="0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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 1.228820 0.000000 2.383256 1.489565 0.000000 2.385106 1.505992 2.550059 0.000000 2.827509 2.457935 1.339787 3.788384 0.000000 4.272714 3.810688 2.443828 4.992932 1.445236 0.000000 5.133934 4.908242 3.670641 6.206107 2.450590 1.337867 0.000000 3.318893 2.212759 1.085019 2.697369 2.122512 2.707366 4.041067 0.000000 2.824761 2.133252 3.127679 1.092904 4.316625 5.495910 6.693114 3.230307 0.000000 3.257655 2.158518 2.622847 1.093345 3.951986 4.932013 6.226245 2.337613 1.783624 0.000000 2.609635 2.131771 3.366538 1.093700 4.503346 5.773157 6.930872 3.609679 1.790410 1.767213 0.000000 2.535270 2.672187 2.111494 4.159475 1.086952 2.164652 2.674801 3.086521 4.656501 4.557444 4.719205 0.000000 4.874769 4.166523 2.681685 5.096194 2.177190 1.086860 2.090240 2.488462 5.582702 4.811907 5.946353 3.114392 0.000000 6.184838 5.875788 4.547096 7.096908 3.431579 2.104518 1.084906 4.733202 7.574080 7.008463 7.857954 3.755083 2.406798 0.000000 5.023792 5.062181 4.057134 6.480684 2.723643 2.123082 1.084948 4.655211 6.957897 6.665581 7.115295 2.492099 3.072640 1.857080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7922396 1.1588779 1.0306997</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.90851 -9.89042 -0.96246 -0.75705 -0.70138 -0.66977 -0.57830 -0.51542 -0.47987 -0.44061 -0.42083 -0.40135 -0.37957 -0.37672 -0.34215 -0.33877 -0.32787 -0.31899 -0.29922 -0.22409 -0.19755</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.10419 -0.01752 0.03754 0.08633 0.10934 0.11736 0.12302 0.14083 0.15652 0.16499 0.18057 0.18811 0.22244 0.23980 0.24448 0.26036 0.26899 0.27660 0.28720 0.30990 0.31239 0.33016 0.33626 0.36479 0.38054 0.41449 0.42069 0.43659 0.44296 0.47015 0.50028 0.55075 0.56730 0.59026 0.64659 0.69148 0.76006 0.78542 0.80772 0.85864 0.87304 0.88670 0.94346 0.97339 1.07326 1.08330 1.11256 1.17553 1.23656 1.28351 1.33557 1.35703 1.64198 22.31124 22.45218 22.52161 22.62843 22.68602 22.74495 41.53998</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">-18.74515 -9.98132 -9.92156 -9.91875 -9.91035 -9.90851 -9.89042 -0.96246 -0.75705 -0.70138 -0.66977 -0.57830 -0.51542 -0.47987 -0.44061 -0.42083 -0.40135 -0.37957 -0.37672 -0.34215 -0.33877 -0.32787 -0.31899 -0.29922 -0.22409 -0.19755 -0.10419 -0.01752 0.03754 0.08633 0.10934 0.11736 0.12302 0.14083 0.15652 0.16499 0.18057 0.18811 0.22244 0.23980 0.24448 0.26036 0.26899 0.27660 0.28720 0.30990 0.31239 0.33016 0.33626 0.36479 0.38054 0.41449 0.42069 0.43659 0.44296 0.47015 0.50028 0.55075 0.56730 0.59026 0.64659 0.69148 0.76006 0.78542 0.80772 0.85864 0.87304 0.88670 0.94346 0.97339 1.07326 1.08330 1.11256 1.17553 1.23656 1.28351 1.33557 1.35703 1.64198 22.31124 22.45218 22.52161 22.62843 22.68602 22.74495 41.53998</array>
                     <matrix cols="86"
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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">1.13247 0.85922 0.97448 0.84576 1.34540 1.08530 0.96405 0.45021 0.20006 0.34655 1.17460 0.81394 0.79557 0.30600 0.93972 0.87191 0.67144 0.07329 0.01059 0.16307 1.17439 0.81401 0.75932 0.51086 0.91977 0.93567 0.77079 0.04538 0.13787 0.26764 1.17416 0.81427 0.73068 0.69204 0.90791 0.91743 0.93345 0.17636 0.18983 0.23439 1.17445 0.81397 0.77249 0.48104 0.93591 0.96621 0.70211 0.00525 0.09367 0.19395 1.17442 0.81411 0.76823 0.42230 0.92848 0.94294 0.74817 -0.01277 0.06526 0.23403 1.17444 0.81420 0.76155 0.58878 0.95227 0.94828 0.71690 0.15641 0.19528 0.26162 0.51969 0.24434 0.50736 0.24201 0.51437 0.26280 0.50812 0.23978 0.51377 0.21125 0.52064 0.24812 0.51723 0.25892 0.51683 0.25101</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5397 2.7554 -0.0318</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1566</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.8058 -42.5089 -44.2034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5751 0.0831 -0.1373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3669 -1.3362 -3.0307 -5.5751 0.0831 -0.1373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.4616 0.9699 -0.7510 12.5514 7.6147 -0.0084 -8.4442 -3.0178 0.3733 0.3458</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1129.5622 -186.3177 -52.7616 8.7018 -1.8575 6.2140 1.2144 2.3925 -0.6910 -241.3589 -224.1683 -41.8957 -2.3472 -0.5664 6.2261</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="-1.722358"
                                 y3="-1.351547"
                                 z3="0.273923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.61245"
                                 y3="-0.099254"
                                 z3="0.098272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.287132"
                                 y3="0.567432"
                                 z3="-0.033256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.838183"
                                 y3="0.804144"
                                 z3="0.011521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.888515"
                                 y3="-0.138391"
                                 z3="0.030284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.21371"
                                 y3="0.454618"
                                 z3="-0.090153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.372188"
                                 y3="-0.267895"
                                 z3="-0.022367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.277204"
                                 y3="1.655914"
                                 z3="-0.184421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.857927"
                                 y3="1.338707"
                                 z3="-0.95759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.807389"
                                 y3="1.574984"
                                 z3="0.805397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.75662"
                                 y3="0.207383"
                                 z3="0.118116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.816137"
                                 y3="-1.22566"
                                 z3="0.182902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.264263"
                                 y3="1.542577"
                                 z3="-0.243035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.354338"
                                 y3="0.207194"
                                 z3="-0.116476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.358414"
                                 y3="-1.354207"
                                 z3="0.129583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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 1.269319 0.000000 2.415929 1.489374 0.000000 2.441500 1.525148 2.562401 0.000000 2.889250 2.502195 1.372724 3.844087 0.000000 4.345966 3.870630 2.504032 5.064991 1.456814 0.000000 5.216943 4.988949 3.753467 6.302312 2.487605 1.367001 0.000000 3.367992 2.223378 1.098974 2.706015 2.150472 2.767066 4.128604 0.000000 3.169165 2.175728 2.838705 1.106943 4.146510 5.220686 6.501550 2.712663 0.000000 3.166123 2.175081 2.840808 1.106969 4.146825 5.221941 6.501428 2.718110 1.779467 0.000000 2.567637 2.166076 3.491403 1.100460 4.658815 5.979076 7.146015 3.781019 1.801301 1.801035 0.000000 2.543244 2.678430 2.116390 4.183723 1.100311 2.202522 2.737307 3.103835 4.623359 4.621801 4.792486 0.000000 4.953418 4.223861 2.739440 5.161884 2.189301 1.099810 2.134010 2.544668 5.175808 5.178988 6.177719 3.153035 0.000000 6.285565 5.978510 4.656173 7.218386 3.486101 2.155041 1.095073 4.853307 7.348780 7.349220 8.114350 3.829042 2.483481 0.000000 5.082823 5.126926 4.124224 6.562792 2.754718 2.151855 1.096975 4.730449 6.861241 6.859592 7.284395 2.546083 3.118873 1.868257 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.4139571 1.1243804 0.9980899</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 85 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="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= 1646 LenP2D= 6116.</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= 2.56D-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 85 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">-308.030476525415</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.035404050242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004927524827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.146791924444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111387874202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.172546489709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025754565265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.203506786776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030960297067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205343061421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001836274645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205689893188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346831767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205716452613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026559425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205721135106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004682493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767852587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046717481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767869038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767871344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767875947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767878039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767878054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767878057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.205767878061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-308.205767878</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">3.071194309522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.243476526687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.655544587564e+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=7948443.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41800 IEndB=       41800 NGot=   402653184 MDV=   395611974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   395611974 LenY=   395604137</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">6.05756212e-01 1.08407263e+00 -1.25143325e-02</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">-0.004551978 -0.056316943 0.000158488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009153323 0.045316307 -0.001134361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029035129 0.003972384 -0.000192385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524714 0.005598345 0.008175907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025634116 -0.004876287 -0.000032076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014724076 0.008785803 -0.000112834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022011920 -0.008767695 0.000097030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460270 0.008042460 0.000053842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005392137 0.000756761 -0.006270304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274503 0.007542082 -0.000689973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007076236 -0.003511493 -0.000100887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004472157 -0.007986814 0.000084885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464235 0.008717831 -0.000086862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007972461 0.000501038 -0.000033703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000734068 -0.007773778 0.000083233</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056316943</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013635706</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">-308.212505118148</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212541132988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036014840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212539439710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001693278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212541333166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001893456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597510632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056177466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597494587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597533542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597548255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597549578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597549703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597549715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212597549719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-308.212597550</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">3.066324675822e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.234675531653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.614607176777e+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=7948443.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41800 IEndB=       41800 NGot=   402653184 MDV=   395611974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   395611974 LenY=   395604137</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">-18.746863 -9.985986 -9.928885 -9.927501 -9.918674 -9.916294 -9.897381 -0.939415 -0.750106 -0.698162 -0.664805 -0.579645 -0.514790 -0.479261 -0.436068 -0.418222 -0.392788 -0.381102 -0.374276 -0.339991 -0.338922 -0.321957 -0.319678 -0.294485 -0.222162 -0.197610 -0.110289 -0.026437 0.027680 0.085301 0.104895 0.114214 0.117552 0.132769 0.150333 0.159262 0.178861 0.180677 0.213807 0.238724 0.247287 0.248687 0.269851 0.270076 0.282065 0.310446 0.313319 0.326129 0.330914 0.357423 0.375404 0.405927 0.412518 0.418359 0.437918 0.463773 0.475770 0.515497 0.560021 0.573981 0.635799 0.672540 0.750086 0.784388 0.796602 0.848800 0.867900 0.887639 0.922908 0.967719 1.047255 1.084100 1.108117 1.159600 1.240360 1.263284 1.313105 1.351561 1.638901 22.305173 22.445560 22.519235 22.615736 22.662495 22.723098 41.535924</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="86">29.117553 15.957824 15.955359 15.956187 15.956668 15.954537 15.954873 2.621629 1.573805 1.604043 1.482586 1.527159 1.261018 1.454331 1.090365 1.469908 1.030548 1.303661 1.405126 1.320685 1.634208 1.258447 1.391117 1.360984 1.341724 2.331889 1.576270 1.660586 1.477474 1.025668 1.087219 1.204862 1.158970 1.251890 1.137629 1.129678 1.436720 1.124054 0.966348 1.161643 1.404644 1.200859 1.302356 1.468504 1.389899 1.787225 1.314860 1.581103 1.218327 1.518469 1.866725 1.491669 2.064045 2.122403 1.435410 2.107091 2.387909 3.144031 2.052295 2.494949 2.598677 2.255230 2.690650 2.252697 2.735483 3.027932 2.875910 3.091659 2.982821 2.906936 2.516234 2.621230 2.640820 2.574349 2.531957 2.748081 2.755301 2.768923 5.124288 57.408281 57.404721 57.397460 57.386875 57.397400 57.392050 105.845960</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.066324675822D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT505.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T01:06:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.203494 0.179869 -0.335689 -0.770506 -0.139047 -0.085175 -0.569708 0.235971 0.250635 0.222821 0.252100 0.274982 0.231237 0.223846 0.232159</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">-9.91629 -9.89738 -0.93942 -0.75011 -0.69816 -0.66481 -0.57965 -0.51479 -0.47926 -0.43607 -0.41822 -0.39279 -0.38110 -0.37428 -0.33999 -0.33892 -0.32196 -0.31968 -0.29448 -0.22216 -0.19761</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.11029 -0.02644 0.02768 0.08530 0.10490 0.11421 0.11755 0.13277 0.15033 0.15926 0.17886 0.18068 0.21381 0.23872 0.24729 0.24869 0.26985 0.27008 0.28206 0.31045 0.31332 0.32613 0.33091 0.35742 0.37540 0.40593 0.41252 0.41836 0.43792 0.46377 0.47577 0.51550 0.56002 0.57398 0.63580 0.67254 0.75009 0.78439 0.79660 0.84880 0.86790 0.88764 0.92291 0.96772 1.04725 1.08410 1.10812 1.15960 1.24036 1.26328 1.31311 1.35156 1.63890 22.30517 22.44556 22.51923 22.61574 22.66249 22.72310 41.53592</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">-18.74686 -9.98599 -9.92889 -9.92750 -9.91867 -9.91629 -9.89738 -0.93942 -0.75011 -0.69816 -0.66481 -0.57965 -0.51479 -0.47926 -0.43607 -0.41822 -0.39279 -0.38110 -0.37428 -0.33999 -0.33892 -0.32196 -0.31968 -0.29448 -0.22216 -0.19761 -0.11029 -0.02644 0.02768 0.08530 0.10490 0.11421 0.11755 0.13277 0.15033 0.15926 0.17886 0.18068 0.21381 0.23872 0.24729 0.24869 0.26985 0.27008 0.28206 0.31045 0.31332 0.32613 0.33091 0.35742 0.37540 0.40593 0.41252 0.41836 0.43792 0.46377 0.47577 0.51550 0.56002 0.57398 0.63580 0.67254 0.75009 0.78439 0.79660 0.84880 0.86790 0.88764 0.92291 0.96772 1.04725 1.08410 1.10812 1.15960 1.24036 1.26328 1.31311 1.35156 1.63890 22.30517 22.44556 22.51923 22.61574 22.66249 22.72310 41.53592</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 -0.11897 0.01875 0.03542 0.01610 0.01613 0.00524 0.03530 -0.01131 -0.03574 -0.00005 -0.01281 -0.02785 -0.00801 0.03120 -0.00002 -0.01928 0.00001 0.00000 0.00116 -0.00001 0.00001 0.00002 -0.01357 0.00038 -0.00767 0.01079 -0.02756 0.00291 -0.00827 0.01270 -0.00026 0.00857 -0.04679 -0.01204 0.00018 0.00098 -0.00905 0.01465 0.02056 -0.00021 -0.00006 0.00233 0.00501 0.00389 0.00010 0.01085 0.00929 0.00008 0.00635 0.00496 0.02661 0.00811 0.01512 0.01116 0.00175 0.00003 0.00434 0.00245 -0.00453 -0.00559 0.00297 0.00462 0.00301 0.00005 0.00124 0.00096 -0.00051 0.00312 0.00084 -0.00064 0.01476 0.15242 -0.00300 -0.00360 0.00176 0.00008 -0.00110 -0.00074 -1.73063 0.45930 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.15816 0.02507 0.04743 0.02157 0.02164 0.00698 0.04746 -0.01522 -0.04792 -0.00007 -0.01718 -0.03727 -0.01080 0.04158 -0.00003 -0.02566 0.00001 0.00000 0.00165 -0.00001 0.00001 0.00003 -0.01781 0.00076 -0.00979 0.01456 -0.03653 0.00368 -0.01111 0.01675 -0.00033 0.01125 -0.06158 -0.01647 0.00026 0.00141 -0.01301 0.01875 0.02694 -0.00028 -0.00009 0.00268 0.00719 0.00433 0.00013 0.01424 0.01048 0.00009 0.00728 0.00687 0.03869 0.01207 0.01929 0.01412 0.00068 0.00005 0.00647 0.00423 -0.00766 -0.00973 0.00479 0.00673 0.00483 0.00008 0.00104 0.00201 -0.00079 0.00518 0.00106 -0.00132 0.02477 0.25496 0.00084 0.00110 -0.00067 -0.00024 0.00037 0.00024 1.88627 0.00864 0.00020 -0.00013 0.00001 0.00008 -0.00006 -0.00016 0.45984 -0.07453 -0.14205 -0.06481 -0.06535 -0.02015 -0.14489 0.04627 0.14332 0.00022 0.05146 0.11039 0.03346 -0.12065 0.00008 0.07371 -0.00003 0.00002 -0.00676 0.00003 -0.00003 -0.00009 0.04115 -0.00846 0.01332 -0.04067 0.09318 -0.00214 0.02955 -0.03794 0.00058 -0.02714 0.14261 0.05305 -0.00105 -0.00627 0.05737 -0.03221 -0.05639 0.00064 0.00036 0.00397 -0.02965 0.01106 0.00000 -0.02926 0.02084 0.00014 0.01148 -0.02409 -0.18453 -0.06541 -0.02735 -0.01658 0.04026 -0.00036 -0.02943 -0.03720 0.06279 0.09123 -0.03681 -0.03038 -0.03597 -0.00061 0.01584 -0.01964 0.00625 -0.04494 0.00269 0.01297 -0.20243 -2.20037 0.00184 0.00005 0.00749 0.01182 -0.00102 0.00054 -0.45901 -0.00698 -0.00034 0.00038 -0.00035 -0.00053 -0.00048 0.00004 0.33723 -0.05859 -0.11421 -0.04761 -0.05776 -0.01664 -0.13628 0.06039 0.17400 0.00023 0.07187 0.14097 0.03742 -0.15877 0.00014 0.11408 -0.00008 -0.00003 0.00317 0.00006 -0.00004 -0.00024 0.28036 0.04189 0.27092 -0.17581 0.50722 -0.15174 0.14410 -0.29759 0.00758 -0.17391 1.11106 0.14953 -0.00018 0.00247 -0.01882 -0.45248 -0.56168 0.00534 -0.00018 -0.16598 -0.04812 -0.31168 -0.00574 -0.34589 -0.66514 -0.00507 -0.46249 -0.16567 0.18841 0.07236 -0.39753 -0.30079 -0.22564 0.00111 -0.54432 0.08956 -0.11877 -0.58758 0.08739 -0.07412 0.09788 0.00188 -0.33741 -0.13749 -0.04674 0.20024 -0.25014 0.06775 0.21107 4.07428 0.01529 -0.00901 -0.01737 -0.01439 -0.01162 -0.02559 0.53956 0.00016 -0.00006 0.00006 -0.00005 0.00001 0.00020 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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <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">-0.234932 0.189767 -0.289772 -0.777407 -0.138333 -0.087071 -0.550629 0.224407 0.234337 0.234504 0.255451 0.266682 0.224661 0.222374 0.225964</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">6.68904694e-01 1.15996311e+00 -1.78150574e-01</array>
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               <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">1.7002 2.9483 -0.4528</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4334</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-36.3913 -42.5762 -44.7606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1305 0.6643 -0.0139</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8514 -1.3335 -3.5179 -6.1305 0.6643 -0.0139</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.1272 1.6339 -3.6946 11.4309 7.9385 -3.3500 -6.9566 -1.5861 -2.6983 -3.1437</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1146.0391 -192.7034 -57.5507 7.5693 12.2634 5.3901 9.6194 16.7824 8.8579 -245.9885 -238.7055 -41.4247 1.3332 6.8511 3.8736</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">-308.2125975</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.695E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.468E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.6069069,-0.9914309,-2.6154761,-4.5578476,0.4939106,-0.0103506</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6689047 1.1599631 -0.1781506</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="-1.7223582"
                        y3="-1.35154674"
                        z3="0.27392327">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017342 0.000006138 -0.000007908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033045 0.000008671 -0.000012132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001704 0.000001752 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009166 0.000006709 0.000021429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023085 0.000007063 -0.000000624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009992 -0.000000118 0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004058 -0.000003302 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001742 0.000002227 0.000006026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006522 -0.000010743 -0.000003715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001063 -0.000010521 0.000002490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018007 0.000006846 -0.000005415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005558 -0.000008961 -0.000005742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000074 0.000003423 0.000003994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003490 -0.000002236 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001525 -0.000006947 -0.000004806</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.61244978"
                        y3="-0.09925383"
                        z3="0.09827206"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28713244"
                        y3="0.56743187"
                        z3="-0.03325576"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.83818346"
                        y3="0.80414427"
                        z3="0.01152108"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.88851486"
                        y3="-0.13839115"
                        z3="0.03028353"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.21371005"
                        y3="0.4546184"
                        z3="-0.0901527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.37218818"
                        y3="-0.26789457"
                        z3="-0.0223673"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.27720433"
                        y3="1.65591412"
                        z3="-0.18442118"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.85792737"
                        y3="1.33870719"
                        z3="-0.95758982"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.80738911"
                        y3="1.57498352"
                        z3="0.80539675"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.75662029"
                        y3="0.2073832"
                        z3="0.11811596"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.81613687"
                        y3="-1.22566004"
                        z3="0.18290207"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.26426302"
                        y3="1.54257688"
                        z3="-0.24303518"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.35433813"
                        y3="0.20719378"
                        z3="-0.11647626"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.35841386"
                        y3="-1.3542069"
                        z3="0.12958346"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102351</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-1.72236"
                        y3="-1.35155"
                        z3="0.27392"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.61245"
                        y3="-0.09925"
                        z3="0.09827"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28713"
                        y3="0.56743"
                        z3="-0.03326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.83818"
                        y3="0.80414"
                        z3="0.01152"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.88852"
                        y3="-0.13839"
                        z3="0.03028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.21371"
                        y3="0.45462"
                        z3="-0.09015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.37219"
                        y3="-0.2679"
                        z3="-0.02237"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2772"
                        y3="1.65591"
                        z3="-0.18442"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.85793"
                        y3="1.33871"
                        z3="-0.95759"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.80739"
                        y3="1.57498"
                        z3="0.8054"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.75662"
                        y3="0.20738"
                        z3="0.11812"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.81614"
                        y3="-1.22566"
                        z3="0.1829"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.26426"
                        y3="1.54258"
                        z3="-0.24304"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.35434"
                        y3="0.20719"
                        z3="-0.11648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.35841"
                        y3="-1.35421"
                        z3="0.12958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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-28470.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=000102351-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102351</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">0.000041 0.000012 0.006440 0.002501</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.075852e-07</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">258.3697535745</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="-1.722358"
                                 y3="-1.351547"
                                 z3="0.273923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.61245"
                                 y3="-0.099254"
                                 z3="0.098272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.287132"
                                 y3="0.567432"
                                 z3="-0.033256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.838183"
                                 y3="0.804144"
                                 z3="0.011521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.888515"
                                 y3="-0.138391"
                                 z3="0.030284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.21371"
                                 y3="0.454618"
                                 z3="-0.090153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.372188"
                                 y3="-0.267895"
                                 z3="-0.022367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.277204"
                                 y3="1.655914"
                                 z3="-0.184421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.857927"
                                 y3="1.338707"
                                 z3="-0.95759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.807389"
                                 y3="1.574984"
                                 z3="0.805397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.75662"
                                 y3="0.207383"
                                 z3="0.118116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.816137"
                                 y3="-1.22566"
                                 z3="0.182902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.264263"
                                 y3="1.542577"
                                 z3="-0.243035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.354338"
                                 y3="0.207194"
                                 z3="-0.116476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.358414"
                                 y3="-1.354207"
                                 z3="0.129583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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 1.269319 0.000000 2.415929 1.489375 0.000000 2.441500 1.525148 2.562401 0.000000 2.889250 2.502195 1.372723 3.844087 0.000000 4.345965 3.870630 2.504032 5.064991 1.456814 0.000000 5.216942 4.988949 3.753467 6.302311 2.487604 1.367001 0.000000 3.367992 2.223378 1.098973 2.706015 2.150472 2.767065 4.128603 0.000000 3.169165 2.175727 2.838705 1.106943 4.146510 5.220686 6.501549 2.712663 0.000000 3.166124 2.175081 2.840809 1.106970 4.146825 5.221941 6.501428 2.718111 1.779467 0.000000 2.567637 2.166076 3.491403 1.100460 4.658815 5.979075 7.146015 3.781019 1.801301 1.801035 0.000000 2.543244 2.678430 2.116390 4.183722 1.100311 2.202522 2.737306 3.103835 4.623359 4.621801 4.792485 0.000000 4.953418 4.223861 2.739440 5.161883 2.189301 1.099811 2.134011 2.544668 5.175807 5.178988 6.177718 3.153035 0.000000 6.285564 5.978510 4.656172 7.218386 3.486100 2.155041 1.095073 4.853307 7.348780 7.349220 8.114350 3.829042 2.483481 0.000000 5.082823 5.126927 4.124223 6.562791 2.754718 2.151855 1.096974 4.730449 6.861241 6.859593 7.284395 2.546083 3.118873 1.868257 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="1.648673"
                                 y3="1.427862"
                                 z3="-0.000603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.566388"
                                 y3="0.161213"
                                 z3="-0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.255633"
                                 y3="-0.546005"
                                 z3="-0.001349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.812217"
                                 y3="-0.71855"
                                 z3="0.001431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.93568"
                                 y3="0.136009"
                                 z3="-0.000711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.247914"
                                 y3="-0.496723"
                                 z3="-0.000676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.422387"
                                 y3="0.202777"
                                 z3="0.001392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.269697"
                                 y3="-1.644888"
                                 z3="-0.002208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.820736"
                                 y3="-1.380385"
                                 z3="-0.885826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.821576"
                                 y3="-1.373742"
                                 z3="0.893629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.717508"
                                 y3="-0.092888"
                                 z3="-0.001046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.887267"
                                 y3="1.235254"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.274505"
                                 y3="-1.596211"
                                 z3="-0.00213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.394144"
                                 y3="-0.302072"
                                 z3="0.001473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.432532"
                                 y3="1.299702"
                                 z3="0.003213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" 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/c1-3-4-5-6(2)7/h3-5H,1H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,6,5,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.1/rA:15O1C3C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s3;s5;s6;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">8.4139562 1.1243805 0.9980900</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= 1646 LenP2D= 6116.</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= 2.56D-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 85 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">-308.046617376872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.098679100685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052061723812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.138305540732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039626440047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-307.904079439234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.234226101498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.196500931047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292421491813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.211045130195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014544199148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212455406976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001410276781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212539883515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084476539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212547089505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007205990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212547879594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611605196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063725602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611620112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611615245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611626490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611627419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611627464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611627473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-308.212611627472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-308.212611627</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">3.066323391691e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.234675190633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.614604862616e+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=   939524096 MDV=   932482742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482742 LenY=   932474905</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= 939523856 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=7935417.</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= 5.24D+02 2.19D+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= 1.47D+02 3.00D+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= 6.80D-01 1.28D-01.</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= 2.22D-04 3.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.25D-15 2.08D-09 XBig12= 8.63D-09 1.67D-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= 4.46D-13 1.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 204 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 78.28 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">136.807 -7.831 64.503 -0.028 0.018 33.542</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">290.709 -20.533 128.036 -0.126 0.042 48.225</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">PT204.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T01:07:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-18.74687 -9.98599 -9.92890 -9.92751 -9.91868 -9.91631 -9.89738 -0.93942 -0.75011 -0.69817 -0.66481 -0.57965 -0.51479 -0.47926 -0.43607 -0.41822 -0.39279 -0.38111 -0.37428 -0.33999 -0.33893 -0.32196 -0.31968 -0.29449 -0.22217 -0.19761</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="60">-0.11030 -0.02644 0.02766 0.08530 0.10489 0.11421 0.11754 0.13276 0.15034 0.15926 0.17885 0.18068 0.21380 0.23872 0.24727 0.24867 0.26979 0.27006 0.28205 0.31042 0.31328 0.32609 0.33089 0.35741 0.37537 0.40590 0.41251 0.41834 0.43792 0.46381 0.47575 0.51550 0.56002 0.57397 0.63580 0.67252 0.75007 0.78440 0.79661 0.84879 0.86786 0.88764 0.92290 0.96770 1.04726 1.08410 1.10811 1.15957 1.24035 1.26330 1.31308 1.35150 1.63891 22.30516 22.44555 22.51922 22.61572 22.66249 22.72308 41.53592</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">-0.234919 0.189707 -0.289727 -0.777362 -0.138349 -0.087085 -0.550602 0.224409 0.234330 0.234492 0.255431 0.266676 0.224663 0.222368 0.225967</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">-0.234919 0.189707 -0.065319 -0.053108 0.128327 0.137579 -0.102267</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">-6.43327509e-01 -1.18775636e+00 1.28454291e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36807292e+02 -7.83065232e+00 6.45027044e+01 -2.84841246e-02 1.75196182e-02 3.35420447e+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">-4.8553 -0.0003 -0.0001 0.0004 5.4346 20.6128 81.9537 92.2880 126.1499</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">81.9142 92.2790 126.1437 180.0898 220.0426 315.4139 345.5442 497.2821 553.7377 590.9867 653.1620 879.1950 890.8251 929.2821 955.3413 969.8164 983.1039 1023.5744 1035.2276 1160.8088 1215.2165 1264.9481 1280.8815 1307.6352 1368.0498 1431.0784 1442.8295 1455.5159 1567.2424 1605.1881 1652.7674 2978.8633 3061.0176 3092.1407 3100.8508 3106.2838 3112.7456 3125.8837 3209.4364</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">2.7045 1.0455 3.7623 2.2607 2.6462 2.9248 4.4738 2.7707 1.9499 4.1292 1.4914 1.5798 4.3763 1.6402 1.2261 1.4910 1.3876 1.6110 1.1982 1.7999 2.0240 1.6131 1.4699 1.5216 1.2534 1.2916 1.0949 1.0499 6.8818 4.0593 5.4641 1.0376 1.0964 1.0743 1.0792 1.0930 1.0881 1.0992 1.1150</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0107 0.0052 0.0353 0.0432 0.0755 0.1714 0.3147 0.4037 0.3523 0.8497 0.3749 0.7195 2.0462 0.8346 0.6593 0.8262 0.7901 0.9945 0.7566 1.4290 1.7611 1.5207 1.4208 1.5329 1.3821 1.5586 1.3429 1.3105 9.9591 6.1625 8.7942 5.4249 6.0525 6.0522 6.1137 6.2139 6.2118 6.3281 6.7670</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">1.7339 0.1110 1.9452 0.0016 0.0263 6.9121 2.7665 5.5655 2.0899 13.1693 3.7938 11.6173 0.0156 37.8932 48.8709 8.1320 22.4485 40.0070 44.7147 26.3996 34.1403 133.1776 0.5423 31.4295 69.7265 13.3825 26.3449 20.2292 198.3944 53.1107 56.9950 3.4467 15.4242 8.7107 3.4167 1.8894 20.7566 19.3166 17.7303</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 0.07 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 0.35 -0.15 0.06 -0.26 0.15 -0.06 -0.26 0.00 0.00 -0.32 0.00 0.00 -0.11 0.00 0.00 0.37 0.00 0.00 -0.21 0.00 0.00 -0.50 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.05 -0.26 -0.43 0.31 0.26 0.43 0.30 0.00 0.00 -0.55 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.03 0.22 0.04 0.00 0.04 0.05 0.00 -0.04 0.19 0.00 -0.11 -0.16 0.00 -0.05 0.18 0.00 0.03 0.00 0.00 -0.11 -0.24 0.00 -0.09 0.19 0.00 -0.22 -0.16 0.00 -0.22 -0.15 0.00 0.00 -0.31 -0.01 -0.14 0.18 0.00 0.23 0.00 0.00 0.00 -0.45 0.00 -0.35 -0.24 0.00 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.27 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.62 0.00 0.00 0.39 0.00 0.00 0.47 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.25 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 0.10 0.00 0.00 0.45 -0.11 0.05 -0.10 0.11 -0.05 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.21 0.00 0.00 -0.55 0.00 0.00 0.03 0.00 0.00 0.48 0.09 0.13 0.00 -0.01 0.14 0.00 0.05 0.04 0.00 -0.16 -0.07 0.00 -0.05 -0.17 0.00 -0.04 -0.18 0.00 0.12 0.08 0.00 0.22 0.04 0.00 -0.33 -0.07 0.00 -0.33 -0.07 0.00 0.00 -0.30 0.00 -0.19 -0.16 0.00 -0.17 -0.18 0.00 -0.03 0.37 0.00 0.45 0.09 0.00 0.27 -0.02 0.00 0.08 -0.01 0.00 -0.02 0.01 0.00 0.20 0.10 0.00 -0.15 -0.13 0.00 -0.25 -0.06 0.00 -0.21 0.06 0.00 0.07 0.01 0.00 0.36 0.11 -0.01 0.36 0.11 0.01 0.05 0.32 0.00 -0.23 -0.12 0.00 -0.38 -0.05 0.00 -0.26 0.15 0.00 -0.12 0.06 0.00 -0.05 0.10 0.00 0.08 0.09 0.00 0.15 -0.12 0.00 -0.01 -0.06 0.00 0.11 -0.13 0.00 -0.06 0.15 0.00 -0.18 0.01 0.00 0.31 -0.12 0.00 -0.21 -0.08 0.01 -0.21 -0.08 -0.01 0.17 -0.34 0.00 0.31 -0.13 0.00 -0.16 0.14 0.00 -0.04 -0.27 0.00 -0.50 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.40 -0.35 0.20 -0.15 0.35 -0.20 -0.14 0.00 0.00 -0.26 0.00 0.00 0.28 0.00 0.00 0.19 0.00 0.00 0.35 0.00 0.00 -0.29 0.23 -0.04 0.00 -0.18 -0.02 0.00 -0.03 -0.19 0.00 -0.26 0.21 0.00 0.09 -0.06 0.00 0.07 0.09 0.00 0.02 -0.01 0.00 0.06 -0.18 0.00 -0.11 0.22 0.00 -0.11 0.22 0.00 -0.43 0.44 0.00 0.33 -0.07 0.00 0.07 0.09 0.00 0.12 -0.20 0.00 -0.17 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 -0.14 0.18 -0.11 0.07 -0.18 0.11 0.07 0.00 0.00 0.11 0.00 0.00 0.29 0.00 0.00 0.19 0.00 0.00 0.69 0.00 0.00 -0.48 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.84 -0.16 0.12 -0.06 0.17 -0.12 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.14 -0.07 -0.20 0.00 0.07 -0.12 0.00 0.29 0.29 0.00 -0.19 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               <property>
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