<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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-HCN009</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PGARRIDOBARROS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">opt freq</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G09RevB.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Apr-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">12-Aug-2010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G09RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZV</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RTPSSTPSS</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZV</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">SCRF(Solvent=Methanol,smd)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">TPSSTPSS/def2TZV</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFINPUT</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFPRINT</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=FULL</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">OPT</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=(maxcyc=400,xqc)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.11749"
                        y3="0.19126"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.72233"
                        y3="0.19126"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02479"
                        y3="1.39901"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.72244"
                        y3="2.60752"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.11727"
                        y3="2.60744"
                        z3="-0.00168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.81487"
                        y3="1.39923"
                        z3="-0.00068"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.66725"
                        y3="-0.76106"
                        z3="0.00045"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.17282"
                        y3="-0.76126"
                        z3="0.00132"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.17224"
                        y3="3.55966"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.66739"
                        y3="3.55972"
                        z3="-0.00263"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.91447"
                        y3="1.39942"
                        z3="-0.00086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51521"
                        y3="1.39912"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28267"
                        y3="0.06397"
                        z3="0.00177"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.89624"
                        y3="0.00585"
                        z3="0.87644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.5858"
                        y3="-0.74798"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.89919"
                        y3="0.00639"
                        z3="-0.87086"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.14864"
                        y3="2.48647"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.09188"
                        y3="2.30786"
                        z3="0.00169"/>
               </atomArray>
               <bondArray/>
               <formula concise="C8H9O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.085</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/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="1">Output=Acetophenone_H_cation.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=56</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">MEM=16GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=Acetophenone_H_cation</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p SCRF(Solvent=Methanol,smd) TPSSTPSS/def2TZV GFINPUT GFPRINT POP=FUL</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">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=44,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=3,74=2523/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=400,8=3,13=1,38=5,53=3/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15/3(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=44,11=2,16=1,25=1,30=1,70=32205,71=1,72=3,74=2523/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=400,8=3,13=1,38=5,53=3/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/14=-1,18=20,19=15/3(-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=1/1</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">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">12 12 12 12 12 12 1 1 1 1 1 12 12 1 1 1 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/apps/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 6 7 3 8 4 12 5 9 6 10 11 13 17 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 1.54 1.2584 1.07 1.07 1.07 0.96</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 12 14 14 15 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 17 17 14 15 16 15 16 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 119.8865 120.2269 119.8865 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 3 17 17 17 3 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 17 13 17 6 10 6 10 1 11 1 11 14 15 16 14 15 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0 180.0 -179.9813 0.0187 0.0131 -179.9995 -179.9563 0.0311 -0.0376 179.9881 179.975 0.0007 -119.9267 0.0733 120.0733 60.0733 -179.9267 -59.9267 179.9874 -0.0126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</scalar>
                  </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:integer" dictRef="cc:uniqatoms">18</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">50</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS 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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
               </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>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 23 out of a maximum of 92</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">Swaping is turned off.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="48">0.00128 0.00847 0.01607 0.02021 0.02136 0.02150 0.02154 0.02157 0.02205 0.02232 0.02314 0.02638 0.03308 0.06010 0.07363 0.14588 0.15372 0.15641 0.16002 0.16015 0.16045 0.16105 0.16584 0.19937 0.22000 0.22063 0.23007 0.23524 0.27046 0.31544 0.32622 0.33696 0.33729 0.33738 0.33920 0.35297 0.36194 0.36844 0.38025 0.41947 0.42792 0.45427 0.46089 0.46268 0.46863 0.49243 0.56256 0.60902</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-4.96200770e-09</scalar>
                     </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">0.000029 0.000006 0.000596 0.000153</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.087303e-09</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 6 7 3 8 4 12 5 9 6 10 11 13 17 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.392 1.405 1.0842 1.4212 1.0837 1.4232 1.4366 1.39 1.0833 1.407 1.0842 1.0853 1.4853 1.3307 1.0976 1.0949 1.0913 0.9886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 12 14 14 15 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 17 17 14 15 16 15 16 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">120.0322 119.8555 120.1121 119.8796 119.7189 120.4014 119.6023 119.8365 120.561 119.8552 119.8216 120.3231 120.0567 119.9428 120.0005 120.5735 119.7248 119.7016 124.6419 115.6681 119.6882 109.5918 110.4044 111.5846 107.0194 108.8604 109.2595 115.3885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 3 17 17 17 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 17 13 17 6 10 6 10 1 11 1 11 14 15 16 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.1626 -179.962 -179.9788 -0.1034 -0.1825 179.7701 179.9593 -0.088 -0.0134 -179.9192 -179.888 0.2062 -0.1189 -179.9834 179.7862 -0.0784 0.2738 -179.2375 -179.6311 0.8577 0.1009 -179.8638 179.9647 0.0001 0.0491 -179.9036 -179.9863 0.061 -64.4971 53.1406 174.8515 114.9959 -127.3664 -5.6556 -179.5378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Methanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">32.613000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.765709</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.117486"
                                 y3="0.191257"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.722326"
                                 y3="0.191257"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.024788"
                                 y3="1.399008"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.722442"
                                 y3="2.607517"
                                 z3="-0.001199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.117267"
                                 y3="2.607439"
                                 z3="-0.001678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.814868"
                                 y3="1.399233"
                                 z3="-0.000682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.667245"
                                 y3="-0.76106"
                                 z3="0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.172818"
                                 y3="-0.761256"
                                 z3="0.001315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.172242"
                                 y3="3.55966"
                                 z3="-0.001258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.667389"
                                 y3="3.55972"
                                 z3="-0.002631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.914472"
                                 y3="1.399416"
                                 z3="-0.000862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.515211"
                                 y3="1.39912"
                                 z3="0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.282665"
                                 y3="0.063974"
                                 z3="0.001775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.896241"
                                 y3="0.005854"
                                 z3="0.876444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.585798"
                                 y3="-0.747983"
                                 z3="0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.899187"
                                 y3="0.006386"
                                 z3="-0.870856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.148644"
                                 y3="2.486471"
                                 z3="0.000891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.091881"
                                 y3="2.307857"
                                 z3="0.001693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H9O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.085</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 4.320917 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 2.495147 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.320988 2.494420 0.000000 3.828241 2.542737 1.540000 2.543093 3.828178 4.330080 4.707369 2.741654 2.741430 4.707691 5.429684 0.000000 4.401993 3.007687 2.665832 3.937041 5.082188 5.269513 5.018197 2.590445 4.271580 6.059975 6.339395 1.540000 0.000000 5.093132 3.727809 3.352827 4.542442 5.716171 5.943705 5.684005 3.282291 4.776556 6.660084 7.006961 2.148263 1.070000 0.000000 3.820535 2.491909 2.683944 4.072758 4.997154 4.896570 4.253064 1.758667 4.652579 6.053587 5.904600 2.148263 1.070000 1.747303 0.000000 5.095054 3.729333 3.353717 4.542949 5.717146 5.945389 5.686239 3.284383 4.776572 6.660839 7.008807 2.148263 1.070000 1.747303 1.747303 0.000000 4.844366 3.675661 2.430306 2.873638 4.267627 5.081195 5.808550 3.992108 2.557001 4.934172 6.159795 1.258400 2.426202 2.734768 3.283061 2.733877 0.000000 5.622945 4.362130 3.246481 3.826077 5.217757 5.976227 6.525779 4.480816 3.495929 5.893757 7.065003 1.819805 2.385338 2.470360 3.406823 2.468854 0.960000 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.6148843 1.1589533 0.8823064</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-10.02168 -10.01594 -10.01580 -10.01560 -1.13185 -0.83642 -0.76134 -0.72290 -0.71078 -0.66348 -0.58738 -0.57721 -0.51793 -0.50295 -0.46185 -0.45821 -0.43836 -0.42399 -0.40841 -0.38868 -0.37829 -0.36555 -0.36338 -0.33265 -0.32398 -0.26962 -0.25541</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.14466 -0.05405 -0.03076 0.01408 0.04719 0.06370 0.07367 0.08513 0.09578 0.10285 0.11233 0.11749 0.11883 0.13451 0.15348 0.16326 0.17696 0.18249 0.19800 0.20458 0.21459 0.22401 0.22551 0.22786 0.24871 0.25460 0.25994 0.26033 0.28117 0.29286 0.31285 0.32019 0.32622 0.34000 0.34441 0.35278 0.35736 0.36563 0.38450 0.39540 0.39814 0.40974 0.41160 0.41823 0.43954 0.44592 0.45596 0.46557 0.47341 0.48878 0.49839 0.51761 0.53665 0.54929 0.56276 0.58361 0.59912 0.62681 0.63507 0.66321 0.68523 0.69210 0.74145 0.77010 0.78765 0.84965 0.88339 1.20240 1.31154 1.36125 1.36344 1.38701 1.39292 1.39632 1.41504 1.41762 1.44279 1.45683 1.47110 1.47322 1.48213 1.50736 1.52768 1.53485 1.54208 1.57734 1.58738 1.59599 1.60519 1.64629 1.67701 1.73615 1.76290 1.83509 1.93629 1.95619 1.97461 2.04766 2.09222 2.13459 2.33165 2.36880 2.44330 2.47050 2.50203 2.53681 2.60288 2.68217 2.70977 2.81229 3.05509 3.24180 20.95226 21.35581 21.43201 21.59539 21.75819 21.84617 21.86392 22.05471 43.34303</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="153">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="153">-19.01477 -10.16393 -10.04730 -10.02738 -10.02523 -10.02168 -10.01594 -10.01580 -10.01560 -1.13185 -0.83642 -0.76134 -0.72290 -0.71078 -0.66348 -0.58738 -0.57721 -0.51793 -0.50295 -0.46185 -0.45821 -0.43836 -0.42399 -0.40841 -0.38868 -0.37829 -0.36555 -0.36338 -0.33265 -0.32398 -0.26962 -0.25541 -0.14466 -0.05405 -0.03076 0.01408 0.04719 0.06370 0.07367 0.08513 0.09578 0.10285 0.11233 0.11749 0.11883 0.13451 0.15348 0.16326 0.17696 0.18249 0.19800 0.20458 0.21459 0.22401 0.22551 0.22786 0.24871 0.25460 0.25994 0.26033 0.28117 0.29286 0.31285 0.32019 0.32622 0.34000 0.34441 0.35278 0.35736 0.36563 0.38450 0.39540 0.39814 0.40974 0.41160 0.41823 0.43954 0.44592 0.45596 0.46557 0.47341 0.48878 0.49839 0.51761 0.53665 0.54929 0.56276 0.58361 0.59912 0.62681 0.63507 0.66321 0.68523 0.69210 0.74145 0.77010 0.78765 0.84965 0.88339 1.20240 1.31154 1.36125 1.36344 1.38701 1.39292 1.39632 1.41504 1.41762 1.44279 1.45683 1.47110 1.47322 1.48213 1.50736 1.52768 1.53485 1.54208 1.57734 1.58738 1.59599 1.60519 1.64629 1.67701 1.73615 1.76290 1.83509 1.93629 1.95619 1.97461 2.04766 2.09222 2.13459 2.33165 2.36880 2.44330 2.47050 2.50203 2.53681 2.60288 2.68217 2.70977 2.81229 3.05509 3.24180 20.95226 21.35581 21.43201 21.59539 21.75819 21.84617 21.86392 22.05471 43.34303</array>
                     <matrix cols="153"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <module cmlx:templateRef="mulliken">
                     <module cmlx:templateRef="l601.mullik" dictRef="cc:mulliken">
                        <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
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                        <list cmlx:templateRef="row">
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                           <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C H H H H H C C H H H O H</array>
                           <array dataType="xsd:double" dictRef="x:charge" size="18">-0.216069 0.053635 0.010871 -0.050483 -0.161177 -0.074657 0.174424 0.184848 0.197270 0.174861 0.176119 0.043524 -0.428647 0.218091 0.206775 0.217943 -0.190068 0.462740</array>
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                        <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1559 5.2947 0.0063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1196</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.3900 -36.0618 -53.7127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1438 0.0223 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.9981 -1.6736 -19.3245 7.1438 0.0223 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.1611 -164.9829 0.0112 18.0276 -13.0643 0.0335 22.7761 -72.1911 -0.0110 0.0422</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-766.2405 -837.8596 -61.2882 168.7062 -0.0790 68.3316 0.0368 -0.2406 0.1241 -227.7972 -209.0805 -183.2050 0.0628 0.0239 37.8859</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.116593"
                                 y3="0.182661"
                                 z3="0.125467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.725762"
                                 y3="0.146521"
                                 z3="0.080064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.011287"
                                 y3="1.358043"
                                 z3="-0.013119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.681277"
                                 y3="2.600472"
                                 z3="-0.059572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.070498"
                                 y3="2.620352"
                                 z3="-0.016099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.789988"
                                 y3="1.41475"
                                 z3="0.075772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.678457"
                                 y3="-0.741779"
                                 z3="0.196899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.2116"
                                 y3="-0.806636"
                                 z3="0.118114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.123006"
                                 y3="3.526102"
                                 z3="-0.130874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.599642"
                                 y3="3.565959"
                                 z3="-0.053627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.874579"
                                 y3="1.436895"
                                 z3="0.107745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.44653"
                                 y3="1.319572"
                                 z3="-0.061668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.259502"
                                 y3="0.076942"
                                 z3="-0.027347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.121437"
                                 y3="-0.426648"
                                 z3="0.938076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.924881"
                                 y3="-0.619683"
                                 z3="-0.802919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.321163"
                                 y3="0.28779"
                                 z3="-0.166615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.052786"
                                 y3="2.50207"
                                 z3="-0.132627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.040098"
                                 y3="2.470486"
                                 z3="-0.173025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C8H9O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.085</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.392041 0.000000 2.434873 1.421165 0.000000 2.817833 2.458323 1.423177 0.000000 2.442234 2.817340 2.434598 1.390043 0.000000 1.404982 2.422695 2.803259 2.422997 1.406976 0.000000 1.084150 2.148429 3.418784 3.901941 3.423289 2.162805 0.000000 2.146570 1.083660 2.180077 3.443915 3.900995 3.403591 2.468967 0.000000 3.901116 3.439387 2.175404 1.083302 2.150880 3.407830 4.985236 4.340791 0.000000 3.422298 3.901520 3.419575 2.147633 1.084239 2.163488 4.315737 4.985161 2.478161 0.000000 2.159614 3.403070 3.888545 3.402805 2.161161 1.085289 2.487022 4.295458 4.300701 2.486849 0.000000 3.744787 2.472850 1.436579 2.483601 3.750146 4.239815 4.618608 2.702309 2.708692 4.627940 5.325098 0.000000 4.380039 2.988006 2.587642 3.875232 5.021750 5.224721 5.010393 2.628349 4.193301 5.982075 6.284479 1.485339 0.000000 4.358037 3.028407 2.922777 4.244286 5.269438 5.315675 4.866994 2.501957 4.669519 6.262027 6.333597 2.122326 1.097592 0.000000 4.223644 2.897004 2.863044 4.208802 5.203841 5.209702 4.712246 2.334053 4.672582 6.209054 6.220334 2.130488 1.094883 1.762658 0.000000 5.446610 4.056896 3.481994 4.623795 5.876522 6.218919 6.098163 3.709347 4.727605 6.768685 7.292079 2.142391 1.091318 1.780479 1.782692 0.000000 4.778074 3.648859 2.343245 2.736809 4.126626 4.967711 5.745938 4.017194 2.404728 4.773174 6.027108 1.330745 2.436198 3.119055 3.195464 2.552053 0.000000 5.649310 4.432445 3.230602 3.725372 5.115201 5.930124 6.569426 4.625779 3.334865 5.746389 6.997135 1.968874 2.521826 3.236027 3.345089 2.200728 0.988643 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5441332 1.2021947 0.9027233</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= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NRdTot= 1138 NPtTot= 144758 NUsed= 152971 NTot= 153003</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">NSgBfM= 151 152 152 152 152 NAtAll= 18 18.</array>
                     </list>
                  </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>
                     </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= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NRdTot= 1138 NPtTot= 144904 NUsed= 153117 NTot= 153149</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">NSgBfM= 152 152 152 152 152 NAtAll= 18 18.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.42190482e+00 2.08309750e+00 2.46878004e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">6 6 6 6 6 6 1 1 1 1 1 6 6 1 1 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002484516 -0.015442597 -0.000002645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468152 -0.024154893 0.000124786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057452571 0.007329198 -0.000014920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000751111 0.025172781 0.000015849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001289368 0.016642161 0.000005546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015205711 -0.000817677 -0.000060254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005603201 0.007965208 0.000000534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009868562 0.008405117 -0.000045595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005113346 -0.007970858 -0.000020280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005470031 -0.008022669 0.000015037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009106769 -0.000049529 0.000010583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074444479 -0.084425136 -0.000026739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026159100 0.027670319 -0.000044609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010961379 0.000430746 0.013961096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002669320 -0.009310789 -0.000015450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011012406 0.000438245 -0.013914003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502615 0.044602139 -0.000005936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035408389 0.011538232 0.000016999</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084425136</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021118510</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/apps/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">1</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">-385.415074646877</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075228229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075207019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075233950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075234029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075234083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-385.415075234086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-385.415075234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vovert">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:convg">0.4595e-08</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vovert">2.0044</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.837229372363e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.708353651645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.272090868827e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <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">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">152942 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75320275.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IEnd=      250837 IEndB=      250837 NGot=  2147483648 MDV=  2077871115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2077871115 LenY=  2077847265</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFDir.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">MinBra= 0 MaxBra= 1 Meth= 1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.</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 /usr/local/apps/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="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                     <array dataType="xsd:string" dictRef="x:label" size="153">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.837229372363D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10130.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  1 13:11:00 2024</scalar>
               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.041645 0.238483 0.010871 0.146787 0.013684 0.101462 0.043524 0.214162 0.272672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="153">1   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|2   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|3   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|4   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|5   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|6   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|7   H  1S|2S|3S|8   H  1S|2S|3S|9   H  1S|2S|3S|10  H  1S|2S|3S|11  H  1S|2S|3S|12  C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|13  C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|14  H  1S|2S|3S|15  H  1S|2S|3S|16  H  1S|2S|3S|17  O  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|18  H  1S|2S|3S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="153">0.85582 1.11695 0.55256 0.65293 0.07858 0.49147 0.48752 0.34731 0.41308 0.47893 0.46254 0.04678 0.02600 0.16679 0.85600 1.11670 0.55723 0.65419 -0.07285 0.49987 0.48325 0.32957 0.42663 0.47400 0.43431 0.09150 -0.02262 0.14841 0.85558 1.11712 0.55041 0.60257 0.16898 0.46189 0.49358 0.37961 0.41691 0.44915 0.51913 -0.06449 -0.15484 0.15171 0.85599 1.11670 0.55696 0.65536 0.03784 0.50054 0.48347 0.32942 0.43118 0.47108 0.43347 0.05249 -0.01293 0.14289 0.85583 1.11694 0.55280 0.65326 0.06326 0.49274 0.48675 0.34639 0.40939 0.48330 0.46121 0.04388 0.02673 0.16681 0.85609 1.11662 0.55921 0.66247 0.02364 0.49232 0.49763 0.31753 0.51307 0.39261 0.42438 0.01311 0.04055 0.14657 0.28006 0.42410 0.11551 0.27989 0.42090 0.07659 0.27952 0.41893 0.09716 0.28008 0.42423 0.11428 0.28004 0.42466 0.11460 0.85691 1.11540 0.59237 0.62793 0.09207 0.50760 0.44811 0.27342 0.45189 0.35147 0.36389 0.22276 0.04580 0.08236 0.85496 1.11810 0.49762 0.84188 -0.11976 0.45765 0.43937 0.46039 0.50659 0.44890 0.55517 0.11339 0.09493 0.11607 0.27044 0.39478 0.11088 0.27220 0.39789 0.11069 0.27658 0.41064 0.11969 0.79319 1.17795 0.57916 1.02037 0.22816 0.59558 0.63860 0.66104 0.64697 0.65566 0.67969 0.10759 0.17321 0.32030 0.24915 0.26897 0.02251</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C H H H H H C C H H H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.177259 0.023801 0.052704 -0.054448 -0.159289 -0.055817 0.180326 0.222619 0.204385 0.181403 0.180701 -0.031978 -0.385252 0.223898 0.219224 0.193087 -0.277477 0.459371</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 12 13 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.003067 0.246420 0.052704 0.149937 0.022114 0.124884 -0.031978 0.250958 0.181894</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.93983901e+00 1.92525377e+00 -5.22910824e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9306 4.8935 -0.1329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9549 -35.5938 -53.6027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5668 -1.2557 -0.9783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.7622 -0.8767 -18.8855 5.5668 -1.2557 -0.9783</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.4824 -160.4710 0.3361 17.9647 -12.0410 -1.5577 20.2884 -72.6986 -2.3075 -1.7314</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-743.3822 -821.8460 -63.5080 164.2159 -1.3880 73.0007 1.8308 17.8441 9.5707 -209.7944 -209.8711 -182.4932 -4.9562 1.4490 34.1030</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">-385.4150752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.595E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.395E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6927282,-0.6517945,-14.0409337,4.1387867,-0.933577,-0.7273653</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2497021 -0.6047963 -0.0404799</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.11659313"
                        y3="0.18266065"
                        z3="0.1254672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010942 -0.000007920 0.000021362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002047 -0.000005975 0.000009473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003024 0.000010035 0.000001507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008668 -0.000003998 -0.000006603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007148 -0.000006217 0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002824 0.000002820 0.000014331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004946 -0.000002326 0.000028544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001566 0.000004728 0.000014355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005868 -0.000000568 -0.000018202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003818 -0.000004875 -0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001507 -0.000006332 0.000021916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022354 -0.000046576 -0.000000647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014668 0.000031419 0.000005792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000892 0.000005954 -0.000005821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004912 -0.000010689 -0.000005836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003378 0.000009805 -0.000022249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002857 0.000025886 -0.000033493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006412 0.000004829 -0.000023544</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.72576192"
                        y3="0.14652081"
                        z3="0.08006362"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01128743"
                        y3="1.35804296"
                        z3="-0.01311922"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6812774"
                        y3="2.60047152"
                        z3="-0.05957232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.07049837"
                        y3="2.62035202"
                        z3="-0.01609893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.78998761"
                        y3="1.41474968"
                        z3="0.0757721"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.67845704"
                        y3="-0.74177888"
                        z3="0.19689916"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.21160003"
                        y3="-0.80663617"
                        z3="0.1181138"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.12300588"
                        y3="3.52610248"
                        z3="-0.13087394"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.59964245"
                        y3="3.56595933"
                        z3="-0.05362735"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.87457924"
                        y3="1.436895"
                        z3="0.10774498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44652989"
                        y3="1.31957163"
                        z3="-0.061668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25950243"
                        y3="0.07694199"
                        z3="-0.02734732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.12143692"
                        y3="-0.42664759"
                        z3="0.9380762"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.92488081"
                        y3="-0.61968252"
                        z3="-0.80291922"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.32116293"
                        y3="0.28778958"
                        z3="-0.16661496"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.05278573"
                        y3="2.50206982"
                        z3="-0.13262739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.04009764"
                        y3="2.47048627"
                        z3="-0.17302519"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.085</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/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-HCN009</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">PGARRIDOBARROS</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">opt freq</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G09RevB.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RTPSSTPSS</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZV</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RTPSSTPSS/def2TZV</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.116593"
                        y3="0.182661"
                        z3="0.125467">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.725762"
                        y3="0.146521"
                        z3="0.080064">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.011287"
                        y3="1.358043"
                        z3="-0.013119">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.681277"
                        y3="2.600472"
                        z3="-0.059572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.070498"
                        y3="2.620352"
                        z3="-0.016099">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.789988"
                        y3="1.41475"
                        z3="0.075772">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.678457"
                        y3="-0.741779"
                        z3="0.196899">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.2116"
                        y3="-0.806636"
                        z3="0.118114">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.123006"
                        y3="3.526102"
                        z3="-0.130874">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.599642"
                        y3="3.565959"
                        z3="-0.053627">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.874579"
                        y3="1.436895"
                        z3="0.107745">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44653"
                        y3="1.319572"
                        z3="-0.061668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.259502"
                        y3="0.076942"
                        z3="-0.027347">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="2.121437"
                        y3="-0.426648"
                        z3="0.938076">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="1.924881"
                        y3="-0.619683"
                        z3="-0.802919">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="3.321163"
                        y3="0.28779"
                        z3="-0.166615">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a17"
                        x3="2.052786"
                        y3="2.50207"
                        z3="-0.132627">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="3.040098"
                        y3="2.470486"
                        z3="-0.173025">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C8H9O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.085</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">opt freq</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates taken from checkpoint file:</scalar>
                  </module>
                  <module cmlx:templateRef="l101.zmata">
                     <list cmlx:templateRef="chargemult">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="x:formalCharge">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:multiplicity">1</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="atom">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C H H H H H C C H H H O H</array>
                        <array dataType="xsd:integer" dictRef="g:type" size="18">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0</array>
                        <array dataType="xsd:double" dictRef="cc:x3" size="18">-2.1165931297 -0.7257619214 0.0112874252 -0.6812773966 -2.0704983733 -2.7899876074 -2.6784570445 -0.2116000268 -0.1230058765 -2.5996424532 -3.8745792389 1.4465298903 2.2595024286 2.1214369245 1.9248808091 3.3211629321 2.0527857326 3.040097636</array>
                        <array dataType="xsd:double" dictRef="cc:y3" size="18">0.1826606457 0.1465208117 1.3580429614 2.6004715187 2.6203520203 1.414749681 -0.7417788821 -0.8066361734 3.526102484 3.5659593343 1.4368950023 1.3195716304 0.0769419864 -0.4266475914 -0.6196825201 0.2877895756 2.5020698152 2.4704862703</array>
                        <array dataType="xsd:double" dictRef="cc:z3" size="18">0.1254672004 0.0800636215 -0.0131192152 -0.0595723154 -0.0160989251 0.0757720998 0.1968991634 0.1181138019 -0.1308739416 -0.0536273514 0.1077449807 -0.0616680038 -0.0273473183 0.9380761965 -0.8029192166 -0.1666149581 -0.132627393 -0.1730251859</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">12 12 12 12 12 12 1 1 1 1 1 12 12 1 1 1 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">-3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/apps/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 6 7 3 8 4 12 5 9 6 10 11 13 17 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.392 1.405 1.0842 1.4212 1.0837 1.4232 1.4366 1.39 1.0833 1.407 1.0842 1.0853 1.4853 1.3307 1.0976 1.0949 1.0913 0.9886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 12 14 14 15 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 17 17 14 15 16 15 16 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">120.0322 119.8555 120.1121 119.8796 119.7189 120.4014 119.6023 119.8365 120.561 119.8552 119.8216 120.3231 120.0567 119.9428 120.0005 120.5735 119.7248 119.7016 124.6419 115.6681 119.6882 109.5918 110.4044 111.5846 107.0194 108.8604 109.2595 115.3885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 3 17 17 17 3 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 17 13 17 6 10 6 10 1 11 1 11 14 15 16 14 15 16 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.1626 -179.962 -179.9788 -0.1034 -0.1825 179.7701 179.9593 -0.088 -0.0134 -179.9192 -179.888 0.2062 -0.1189 -179.9834 179.7862 -0.0784 0.2738 -179.2375 -179.6311 0.8577 0.1009 -179.8638 179.9647 0.0001 0.0491 -179.9036 -179.9863 0.061 -64.4971 53.1406 174.8515 114.9959 -127.3664 -5.6556 -179.5378 0.9251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="48">0.00091 0.00752 0.01326 0.01603 0.01642 0.01962 0.02000 0.02215 0.02320 0.02650 0.02723 0.02731 0.03216 0.05250 0.05544 0.10721 0.11479 0.11878 0.12486 0.12535 0.12883 0.13850 0.14987 0.17583 0.18995 0.19262 0.19439 0.20137 0.22989 0.27084 0.30194 0.32649 0.33171 0.33684 0.34065 0.34889 0.34983 0.35099 0.35353 0.35667 0.37418 0.39609 0.42301 0.42767 0.44843 0.45072 0.48300 0.52593</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 80.22 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00031074 0.00000011</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">2.63058 2.65503 2.04875 2.68561 2.04782 2.68941 2.71474 2.62680 2.04714 2.65880 2.04892 2.05090 2.80688 2.51474 2.07415 2.06903 2.06229 1.86826 2.09496 2.09187 2.09635 2.09229 2.08949 2.10140 2.08745 2.09154 2.10419 2.09187 2.09128 2.10003 2.09539 2.09340 2.09440 2.10441 2.08959 2.08919 2.17541 2.01879 2.08895 1.91274 1.92692 1.94752 1.86784 1.89997 1.90694 2.01391 0.00284 -3.14093 -3.14122 -0.00180 -0.00319 3.13758 3.14088 -0.00154 -0.00023 -3.14018 -3.13964 0.00360 -0.00208 -3.14130 3.13786 -0.00137 0.00478 -3.12828 -3.13515 0.01497 0.00176 -3.13921 3.14098 0.00000 0.00086 -3.13991 -3.14135 0.00107 -1.12569 0.92748 3.05173 2.00706 -2.22296 -0.09871 -3.13353 0.01615</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">-0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">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 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 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 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 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 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.quad" size="82">-0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00009 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00004 -0.00004 0.00011 -0.00011 0.00000 -0.00010 0.00016 -0.00006 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00006 0.00004 -0.00005 0.00005 0.00003 0.00007 -0.00006 -0.00002 0.00013 -0.00006 0.00023 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00083 0.00071 0.00056 0.00103 0.00091 0.00076 -0.00023 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00009 -0.00002 0.00007 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00004 -0.00004 0.00011 -0.00011 0.00000 -0.00010 0.00016 -0.00006 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00006 0.00004 -0.00005 0.00005 0.00003 0.00007 -0.00006 -0.00002 0.00013 -0.00006 0.00023 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00083 0.00071 0.00056 0.00103 0.00091 0.00076 -0.00023 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">2.63056 2.65505 2.04874 2.68563 2.04781 2.68940 2.71471 2.62682 2.04714 2.65879 2.04891 2.05089 2.80681 2.51483 2.07413 2.06910 2.06228 1.86828 2.09496 2.09188 2.09635 2.09229 2.08948 2.10141 2.08746 2.09154 2.10418 2.09186 2.09130 2.10002 2.09539 2.09339 2.09441 2.10440 2.08958 2.08920 2.17549 2.01875 2.08891 1.91285 1.92681 1.94752 1.86774 1.90013 1.90688 2.01390 0.00287 -3.14091 -3.14122 -0.00181 -0.00317 3.13759 3.14092 -0.00150 -0.00029 -3.14015 -3.13968 0.00365 -0.00204 -3.14123 3.13780 -0.00139 0.00491 -3.12835 -3.13492 0.01500 0.00177 -3.13919 3.14095 -0.00001 0.00082 -3.13994 -3.14141 0.00102 -1.12485 0.92819 3.05229 2.00809 -2.22205 -0.09795 -3.13375 0.01573</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">0.000029 0.000006 0.001196 0.000311</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.403264e-09</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 2 2 3 3 4 4 5 5 6 12 12 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 6 7 3 8 4 12 5 9 6 10 11 13 17 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.392 1.405 1.0842 1.4212 1.0837 1.4232 1.4366 1.39 1.0833 1.407 1.0842 1.0853 1.4853 1.3307 1.0976 1.0949 1.0913 0.9886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 12 12 12 14 14 15 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 17 17 14 15 16 15 16 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">120.0322 119.8555 120.1121 119.8796 119.7189 120.4014 119.6023 119.8365 120.561 119.8552 119.8216 120.3231 120.0567 119.9428 120.0005 120.5735 119.7248 119.7016 124.6419 115.6681 119.6882 109.5918 110.4044 111.5846 107.0194 108.8604 109.2595 115.3885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 3 3 3 17 17 17 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 13 13 13 13 13 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 17 13 17 6 10 6 10 1 11 1 11 14 15 16 14 15 16 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.1626 -179.962 -179.9788 -0.1034 -0.1825 179.7701 179.9593 -0.088 -0.0134 -179.9192 -179.888 0.2062 -0.1189 -179.9834 179.7862 -0.0784 0.2738 -179.2375 -179.6311 0.8577 0.1009 -179.8638 179.9647 0.0001 0.0491 -179.9036 -179.9863 0.061 -64.4971 53.1406 174.8515 114.9959 -127.3664 -5.6556 -179.5378</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZV</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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:integer" dictRef="cc:natoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">50</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS 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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Methanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">32.613000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.765709</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 1.392041 0.000000 2.434873 1.421165 0.000000 2.817833 2.458323 1.423177 0.000000 2.442234 2.817340 2.434598 1.390043 0.000000 1.404982 2.422695 2.803259 2.422997 1.406976 0.000000 1.084150 2.148429 3.418784 3.901941 3.423289 2.162805 0.000000 2.146570 1.083660 2.180077 3.443915 3.900995 3.403591 2.468967 0.000000 3.901116 3.439387 2.175404 1.083302 2.150880 3.407830 4.985236 4.340791 0.000000 3.422298 3.901520 3.419575 2.147633 1.084239 2.163488 4.315737 4.985161 2.478161 0.000000 2.159614 3.403070 3.888545 3.402805 2.161161 1.085289 2.487022 4.295458 4.300701 2.486849 0.000000 3.744787 2.472850 1.436579 2.483601 3.750146 4.239815 4.618608 2.702309 2.708692 4.627940 5.325098 0.000000 4.380039 2.988006 2.587642 3.875232 5.021750 5.224721 5.010393 2.628349 4.193301 5.982075 6.284479 1.485339 0.000000 4.358037 3.028407 2.922777 4.244286 5.269438 5.315675 4.866994 2.501957 4.669519 6.262027 6.333597 2.122326 1.097592 0.000000 4.223644 2.897004 2.863044 4.208802 5.203841 5.209702 4.712246 2.334053 4.672582 6.209054 6.220334 2.130488 1.094883 1.762658 0.000000 5.446610 4.056896 3.481994 4.623795 5.876522 6.218919 6.098163 3.709347 4.727605 6.768685 7.292079 2.142391 1.091318 1.780479 1.782692 0.000000 4.778074 3.648859 2.343245 2.736809 4.126626 4.967711 5.745938 4.017194 2.404728 4.773174 6.027108 1.330745 2.436198 3.119055 3.195464 2.552053 0.000000 5.649310 4.432445 3.230602 3.725372 5.115201 5.930124 6.569426 4.625779 3.334865 5.746389 6.997135 1.968874 2.521826 3.236027 3.345089 2.200728 0.988643 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5441332 1.2021947 0.9027233</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>
                     </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= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NRdTot= 1138 NPtTot= 144904 NUsed= 153117 NTot= 153149</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">NSgBfM= 152 152 152 152 152 NAtAll= 18 18.</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="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">1</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">-385.415075234084</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-385.415075234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vovert">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:convg">0.3070e-08</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:vovert">2.0044</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.837229362930e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.708353646990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.272090831708e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <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">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">152942 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=75320275.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IEnd=      250837 IEndB=      250837 NGot=  2147483648 MDV=  2077871115</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2077871115 LenY=  2077847265</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFDir.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">MinBra= 0 MaxBra= 1 Meth= 1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.</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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process  19 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1110">
                  <list cmlx:templateRef="l1110">
                     <scalar dataType="xsd:string" dictRef="g:l1110">Forming Gx(P) for the SCF density, NAtomX=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">Integral derivatives from FoFDir/FoFCou, PRISM(SPDF).</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">Do as many integral derivatives as possible in FoFDir.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">G2DrvN: MDV=    2147483400.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">G2DrvN: will do    19 centers at a time, making    1 passes doing MaxLOS=1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">Calling FoFCou, ICntrl=  3507 FMM=F I1Cent=   0 AccDes= 0.00D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    3507 IOpCl=  0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">I1Cent=           0 NGrid=           0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1110">FoFDir/FoFCou used for L=0 through L=1.</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=111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657)</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= 2147483464 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=70207206.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFDir.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">MinBra= 0 MaxBra= 1 Meth= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.</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="12">There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 4.24D+02 1.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 4.82D+01 1.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.46D-01 5.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 1.78D-04 1.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 5.89D-08 2.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 2.02D-11 5.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.41D-14 3.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 6.79D-15 1.75D-09 XBig12= 2.23D-16 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Inverted reduced A of dimension 288 with in-core refinement.</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 140.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr Frequency-dependent properties file 721 does not exist.</array>
                  </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="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                     <array dataType="xsd:string" dictRef="x:label" size="153">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="153">-18.992793 -10.151803 -10.044107 -10.031352 -10.029228 -10.027519 -10.019866 -10.017319 -10.017174 -1.076623 -0.836413 -0.772048 -0.726162 -0.711849 -0.650151 -0.590835 -0.572957 -0.518599 -0.492715 -0.458830 -0.445134 -0.435617 -0.423379 -0.410813 -0.382950 -0.375010 -0.358170 -0.357675 -0.341198 -0.327163 -0.270035 -0.258574 -0.150469 -0.055117 -0.030098 0.013775 0.048207 0.058336 0.077423 0.081229 0.093467 0.095412 0.108345 0.119755 0.124428 0.129169 0.143312 0.170869 0.186336 0.192080 0.197283 0.207388 0.209770 0.218446 0.227937 0.230720 0.233583 0.247284 0.255471 0.267947 0.299637 0.302781 0.305494 0.319325 0.322008 0.331073 0.335565 0.356639 0.358167 0.366676 0.385843 0.387863 0.395623 0.412050 0.414394 0.426972 0.433530 0.447142 0.448492 0.466948 0.470871 0.479631 0.484157 0.511781 0.516770 0.543349 0.574716 0.598698 0.622795 0.627113 0.639128 0.661123 0.666567 0.695578 0.746698 0.766775 0.806949 0.839766 0.879642 1.221482 1.322913 1.362078 1.364626 1.383133 1.390631 1.394580 1.409486 1.430025 1.443354 1.458038 1.462723 1.465469 1.486850 1.515937 1.523127 1.540274 1.557582 1.572781 1.586474 1.590782 1.607862 1.644131 1.666548 1.723611 1.779572 1.848887 1.930934 1.967672 1.987371 2.065467 2.107006 2.119733 2.389331 2.409225 2.436279 2.502146 2.515677 2.578597 2.600575 2.664708 2.721622 2.799706 3.070860 3.229322 20.972382 21.331083 21.420182 21.584374 21.758976 21.851168 21.897727 22.045217 43.318310</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="153">29.133014 15.979977 15.974380 15.974996 15.974888 15.975156 15.975479 15.974569 15.974637 2.634271 1.515537 1.641168 1.586718 1.573379 1.725333 1.558654 1.682562 1.279846 1.504437 1.503644 1.314152 1.467420 1.368586 1.235708 1.236651 1.411506 1.238552 1.952254 1.507329 1.526419 1.311292 1.148952 1.666964 1.374365 1.581432 1.013601 0.758712 0.665421 1.008036 0.780510 1.384437 1.021118 0.717209 0.828476 0.735997 0.882383 0.920778 0.739055 0.750461 1.352638 1.219479 0.799929 0.943425 0.988305 0.994025 0.721048 1.097171 0.781207 1.038646 1.367547 1.710540 1.008701 1.027831 1.048396 1.422876 1.430777 1.566672 1.352119 1.000528 1.141930 1.379760 1.249398 1.124694 1.287509 1.236371 1.463320 1.465401 1.407316 1.497625 1.413487 1.285206 1.769208 1.595526 1.421109 1.698477 1.474250 1.645261 1.751188 1.724294 2.703042 2.034339 1.340844 1.544521 1.391426 1.301823 1.358822 1.784510 1.606451 1.674125 3.343986 3.860433 3.893936 3.774509 3.756296 3.923707 3.783852 3.928512 3.895639 3.907982 3.874926 3.920009 3.914474 4.043452 4.004985 3.963255 4.052882 3.958325 3.996187 3.925524 4.071502 3.893145 3.956263 4.005863 3.989860 4.228523 4.404939 4.457716 4.424749 4.179931 4.706316 4.776504 4.786489 4.006110 4.122444 4.159559 6.858287 4.347545 4.422785 4.469399 4.860740 6.513607 4.491836 7.294292 7.701316 54.604515 54.991465 55.043526 55.249301 55.404129 55.490445 55.569359 55.710175 108.519013</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.837229362930D+02</scalar>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">210.419 2.088 144.022 -4.605 -4.649 65.705</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">288.933 11.041 191.564 -7.302 -7.384 71.002</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/apps/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1479.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  1 13:11:28 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-10.02752 -10.01987 -10.01732 -10.01717 -1.07662 -0.83641 -0.77205 -0.72616 -0.71185 -0.65015 -0.59084 -0.57296 -0.51860 -0.49271 -0.45883 -0.44513 -0.43562 -0.42338 -0.41081 -0.38295 -0.37501 -0.35817 -0.35768 -0.34120 -0.32716 -0.27003 -0.25857</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.15047 -0.05512 -0.03010 0.01377 0.04821 0.05834 0.07742 0.08123 0.09347 0.09541 0.10835 0.11976 0.12443 0.12917 0.14331 0.17087 0.18634 0.19208 0.19728 0.20739 0.20977 0.21845 0.22794 0.23072 0.23358 0.24728 0.25547 0.26795 0.29964 0.30278 0.30549 0.31933 0.32201 0.33107 0.33556 0.35664 0.35817 0.36668 0.38584 0.38786 0.39562 0.41205 0.41439 0.42697 0.43353 0.44714 0.44849 0.46695 0.47087 0.47963 0.48416 0.51178 0.51677 0.54335 0.57472 0.59870 0.62279 0.62711 0.63913 0.66112 0.66657 0.69558 0.74670 0.76677 0.80695 0.83977 0.87964 1.22148 1.32291 1.36208 1.36463 1.38313 1.39063 1.39458 1.40949 1.43003 1.44335 1.45804 1.46272 1.46547 1.48685 1.51594 1.52313 1.54027 1.55758 1.57278 1.58647 1.59078 1.60786 1.64413 1.66655 1.72361 1.77957 1.84889 1.93093 1.96767 1.98737 2.06547 2.10701 2.11973 2.38933 2.40923 2.43628 2.50215 2.51568 2.57860 2.60057 2.66471 2.72162 2.79971 3.07086 3.22932 20.97238 21.33108 21.42018 21.58437 21.75898 21.85117 21.89773 22.04522 43.31831</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="153">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="153">-18.99279 -10.15180 -10.04411 -10.03135 -10.02923 -10.02752 -10.01987 -10.01732 -10.01717 -1.07662 -0.83641 -0.77205 -0.72616 -0.71185 -0.65015 -0.59084 -0.57296 -0.51860 -0.49271 -0.45883 -0.44513 -0.43562 -0.42338 -0.41081 -0.38295 -0.37501 -0.35817 -0.35768 -0.34120 -0.32716 -0.27003 -0.25857 -0.15047 -0.05512 -0.03010 0.01377 0.04821 0.05834 0.07742 0.08123 0.09347 0.09541 0.10835 0.11976 0.12443 0.12917 0.14331 0.17087 0.18634 0.19208 0.19728 0.20739 0.20977 0.21845 0.22794 0.23072 0.23358 0.24728 0.25547 0.26795 0.29964 0.30278 0.30549 0.31933 0.32201 0.33107 0.33556 0.35664 0.35817 0.36668 0.38584 0.38786 0.39562 0.41205 0.41439 0.42697 0.43353 0.44714 0.44849 0.46695 0.47087 0.47963 0.48416 0.51178 0.51677 0.54335 0.57472 0.59870 0.62279 0.62711 0.63913 0.66112 0.66657 0.69558 0.74670 0.76677 0.80695 0.83977 0.87964 1.22148 1.32291 1.36208 1.36463 1.38313 1.39063 1.39458 1.40949 1.43003 1.44335 1.45804 1.46272 1.46547 1.48685 1.51594 1.52313 1.54027 1.55758 1.57278 1.58647 1.59078 1.60786 1.64413 1.66655 1.72361 1.77957 1.84889 1.93093 1.96767 1.98737 2.06547 2.10701 2.11973 2.38933 2.40923 2.43628 2.50215 2.51568 2.57860 2.60057 2.66471 2.72162 2.79971 3.07086 3.22932 20.97238 21.33108 21.42018 21.58437 21.75898 21.85117 21.89773 22.04522 43.31831</array>
                        <matrix cols="153"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="153">0.00000 0.00000 0.00001 0.00650 -0.00009 0.00793 0.00009 0.46706 0.01593 -0.00017 -0.03713 0.03163 0.05669 0.00364 0.01423 -0.04559 0.00961 -0.02084 -0.01582 -0.02320 0.00044 -0.00722 -0.01041 -0.00564 0.00069 0.00039 -0.00023 -0.00427 -0.00316 0.00037 -0.00005 0.00005 -0.00012 0.00001 0.00018 -0.00588 -0.01388 0.00971 0.00630 0.02245 0.00548 0.00796 -0.00944 0.00567 0.03201 -0.00140 0.00299 0.01423 0.00171 0.00146 -0.00501 -0.00886 -0.00677 -0.01429 -0.01029 0.00061 -0.01485 -0.00006 0.00072 -0.01050 0.00089 0.00110 0.00103 0.01065 -0.01337 0.02112 0.03025 0.02671 0.01484 -0.00412 -0.00105 -0.00648 0.01309 -0.01140 0.03050 0.00524 0.01095 0.00912 0.00357 0.00111 -0.01017 0.00396 -0.01396 -0.00148 -0.01363 0.01192 -0.00895 -0.00801 0.02684 -0.02325 -0.00712 0.00280 -0.01673 0.00027 0.01911 -0.00742 0.00713 -0.00774 0.01114 0.04293 0.00091 0.00004 0.01811 -0.01347 -0.00039 -0.04852 -0.00347 0.03075 0.02349 0.00107 0.01546 0.01468 0.02787 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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="153">1   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|2   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|3   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|4   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|5   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|6   C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|7   H  1S|2S|3S|8   H  1S|2S|3S|9   H  1S|2S|3S|10  H  1S|2S|3S|11  H  1S|2S|3S|12  C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|13  C  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|14  H  1S|2S|3S|15  H  1S|2S|3S|16  H  1S|2S|3S|17  O  1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|18  H  1S|2S|3S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="153">0.85582 1.11695 0.55256 0.65293 0.07858 0.49147 0.48752 0.34731 0.41308 0.47893 0.46254 0.04678 0.02600 0.16679 0.85600 1.11670 0.55723 0.65419 -0.07285 0.49987 0.48325 0.32957 0.42663 0.47400 0.43431 0.09150 -0.02262 0.14841 0.85558 1.11712 0.55041 0.60257 0.16898 0.46189 0.49358 0.37961 0.41691 0.44915 0.51913 -0.06449 -0.15484 0.15171 0.85599 1.11670 0.55696 0.65536 0.03784 0.50054 0.48347 0.32942 0.43118 0.47108 0.43347 0.05249 -0.01293 0.14289 0.85583 1.11694 0.55280 0.65326 0.06326 0.49274 0.48675 0.34638 0.40939 0.48330 0.46121 0.04388 0.02673 0.16681 0.85609 1.11662 0.55921 0.66247 0.02364 0.49232 0.49763 0.31753 0.51307 0.39261 0.42438 0.01311 0.04055 0.14657 0.28006 0.42410 0.11551 0.27989 0.42090 0.07659 0.27952 0.41893 0.09716 0.28008 0.42423 0.11428 0.28004 0.42466 0.11460 0.85691 1.11540 0.59237 0.62793 0.09207 0.50760 0.44811 0.27342 0.45189 0.35147 0.36389 0.22276 0.04580 0.08236 0.85496 1.11810 0.49762 0.84188 -0.11976 0.45765 0.43937 0.46039 0.50659 0.44890 0.55517 0.11339 0.09493 0.11607 0.27044 0.39478 0.11088 0.27220 0.39789 0.11069 0.27658 0.41064 0.11969 0.79319 1.17795 0.57916 1.02037 0.22816 0.59558 0.63860 0.66104 0.64697 0.65566 0.67969 0.10759 0.17321 0.32030 0.24915 0.26897 0.02251</matrix>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik" dictRef="cc:mulliken">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken atomic charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">C C C C C C H H H H H C C H H H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.177258 0.023800 0.052704 -0.054449 -0.159289 -0.055817 0.180326 0.222619 0.204385 0.181403 0.180701 -0.031978 -0.385251 0.223898 0.219224 0.193087 -0.277477 0.459371</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 12 13 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="9">C C C C C C C C O</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="9">0.003067 0.246419 0.052704 0.149937 0.022115 0.124884 -0.031978 0.250958 0.181894</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.93983639e+00 1.92525373e+00 -5.22911358e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10419193e+02 2.08771813e+00 1.44021865e+02 -4.60451659e+00 -4.64935020e+00 6.57047812e+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">-29.5838 0.0003 0.0008 0.0009 16.6184 27.7054 74.2944 123.8303 143.0155</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">73.1694 119.8768 142.6960 221.2685 383.4418 388.6529 401.5340 473.3956 579.5400 600.9068 616.0661 618.7891 673.0513 744.3749 773.1428 857.2445 968.3702 971.6995 997.3308 999.2798 1002.9789 1022.4868 1056.9731 1083.4833 1103.1293 1184.2549 1190.0672 1219.3021 1294.0352 1350.6232 1365.1013 1408.9830 1440.7127 1461.2453 1467.4641 1511.1450 1557.0492 1571.1104 1589.6015 2995.2544 3057.5708 3103.7541 3134.6334 3146.9196 3153.8417 3165.1638 3170.7314 3530.9725</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">2.0838 1.6475 2.6690 3.7520 4.6641 2.8327 3.2254 4.5321 2.7653 3.7047 2.0589 6.0583 1.2777 5.2969 1.5228 1.2651 1.7501 1.7860 1.3810 5.2142 1.2585 2.3643 1.7258 1.5281 1.7062 1.5493 1.0863 1.3618 3.6308 7.6725 1.5544 1.1766 1.5764 1.1454 2.1038 1.9710 4.0237 1.3116 4.5607 1.0389 1.0931 1.1010 1.0877 1.0888 1.0925 1.0958 1.0974 1.0667</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0066 0.0139 0.0320 0.1082 0.4040 0.2521 0.3064 0.5984 0.5472 0.7882 0.4604 1.3667 0.3410 1.7292 0.5363 0.5478 0.9669 0.9936 0.8093 3.0677 0.7459 1.4564 1.1360 1.0569 1.2233 1.2802 0.9065 1.1928 3.5821 8.2463 1.7067 1.3762 1.9279 1.4409 2.6692 2.6518 5.7476 1.9074 6.7899 5.4915 6.0209 6.2490 6.2969 6.3526 6.4025 6.4678 6.5003 7.8356</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">4.9036 0.3041 8.1888 6.8183 4.2461 3.4064 7.4718 6.3009 18.5550 47.4196 152.2003 5.6183 27.8380 18.9063 162.9465 0.1295 103.8642 99.7066 0.4642 53.2377 1.3385 5.4185 22.2611 73.0635 32.5830 627.0863 4.3154 131.6529 148.4450 16.1764 136.8302 8.5497 409.9952 95.7780 130.3402 72.6223 2.7809 204.1527 217.6583 29.1127 1.2949 20.6389 1.3945 6.8931 15.1761 15.1317 13.3605 440.7052</array>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.470396e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.327537</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.754181</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.335004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.771375</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.443390e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.353214</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.813306</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.355286e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.449421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.034831</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.263057e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.579949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.335383</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.248259e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.605095</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.393283</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.238363e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.622761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.433960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.236636e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.625920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.441234</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.648847e+02</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">1.812142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">4.172612</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.336149e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.526532</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.212384</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.227659e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.357285</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.822678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.200915e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.303012</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.697710</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.152387e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.182947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.421251</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.118649e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.074265</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.171002</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.118102e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.072258</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.166381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.116828e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.155530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.111337e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.046641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.107396</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106498e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.027340</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.062953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105824e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.024584</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.056608</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105391e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.052508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.105317e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.022498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.051804</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.523582e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.718985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.773620</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.442536e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.645949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.000278</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">opt freq</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9306 4.8935 -0.1329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9549 -35.5938 -53.6027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5668 -1.2557 -0.9783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.7622 -0.8767 -18.8855 5.5668 -1.2557 -0.9783</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.4823 -160.4710 0.3361 17.9647 -12.0410 -1.5577 20.2884 -72.6986 -2.3075 -1.7314</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-743.3822 -821.8461 -63.5080 164.2158 -1.3880 73.0007 1.8308 17.8441 9.5707 -209.7944 -209.8711 -182.4932 -4.9562 1.4490 34.1030</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">-385.4150752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.07E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.395E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1479497</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.1560803</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2496995 -0.6047963 -0.04048</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="162"
                         units="nonsi:unknown">-0.5433655 0.4754218 -0.0142803 0.4918815 -0.100961 -0.0186864 -0.0220793 -0.0183842 -0.1642341 0.7458874 -0.2857563 -0.0109255 0.4968382 0.0055789 -0.0231853 -0.0465884 -0.0021773 -0.1111335 -2.1304762 0.0422583 0.0594425 0.1927846 -0.0885653 -0.0023173 0.0648946 0.0042002 0.0060596 0.6775195 0.2697638 -0.0364544 -0.5190779 0.0088526 0.0106409 0.0037693 -0.0134699 -0.0842116 -0.5738767 -0.4583725 0.038348 -0.4604655 -0.0577656 0.0065089 0.0382899 0.0079125 -0.1764709 0.3914816 -0.001316 -0.0157262 0.0084621 0.4129351 -0.0265129 -0.0099348 -0.0265716 -0.0504538 0.0571063 -0.0908517 0.0097351 -0.1197298 -0.0401609 0.017094 0.0104335 0.0159009 0.1890939 0.0956221 0.0941169 -0.0013309 0.0666788 0.006269 0.0077531 0.0010347 0.0065217 0.1853824 0.1157203 -0.0706547 0.0064432 -0.0487424 0.0157423 0.0112277 0.0057044 0.0113632 0.1791252 0.0601425 0.0904658 -0.0010124 0.1180301 -0.0497539 0.0100866 -0.0026562 0.0117628 0.1897279 -0.1007985 0.004561 0.0083856 0.005036 0.1340836 0.0017316 0.0085731 0.001863 0.167297 3.4239124 0.0732289 -0.0877267 0.7090306 1.6144488 -0.1040121 -0.0993998 -0.0776264 0.3080087 -0.1580577 0.1491245 -0.0183888 0.5308377 -0.6456197 0.0305144 -0.1397587 0.0931715 -0.0782874 0.0333149 0.0574703 0.0592872 -0.026848 0.1940551 0.0348657 0.1078522 0.0114319 0.0635414 0.0029004 0.0260994 -0.0731807 -0.0652804 0.1705935 -0.0507267 -0.05977 -0.0689497 0.1059479 -0.0722392 -0.0279455 0.0242734 -0.0755026 0.0633444 0.0152768 0.0482771 -0.0030442 0.161696 -1.6009744 -0.5241734 0.062798 -1.4796531 -1.1405375 0.0883116 0.1007704 0.0564212 -0.383013 0.576181 0.1765593 -0.009687 0.1757201 0.4974606 -0.0085706 -0.009412 -0.0103257 0.4919242</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">210.4191927|2.0877181|144.0218647|-4.6045166|-4.6493502|65.7047812</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.11659313"
                        y3="0.18266065"
                        z3="0.1254672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010902 -0.000007849 0.000021361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002090 -0.000006019 0.000009476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003048 0.000010043 0.000001506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008632 -0.000003956 -0.000006605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007182 -0.000006286 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002767 0.000002817 0.000014328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004961 -0.000002327 0.000028543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001550 0.000004723 0.000014355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005853 -0.000000564 -0.000018202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003804 -0.000004874 -0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001513 -0.000006331 0.000021915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022337 -0.000046607 -0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014667 0.000031426 0.000005785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000889 0.000005953 -0.000005818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004913 -0.000010685 -0.000005832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003382 0.000009806 -0.000022248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002854 0.000025899 -0.000033491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006411 0.000004831 -0.000023545</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.72576192"
                        y3="0.14652081"
                        z3="0.08006362"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01128743"
                        y3="1.35804296"
                        z3="-0.01311922"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6812774"
                        y3="2.60047152"
                        z3="-0.05957232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.07049837"
                        y3="2.62035202"
                        z3="-0.01609893"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.78998761"
                        y3="1.41474968"
                        z3="0.0757721"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.67845704"
                        y3="-0.74177888"
                        z3="0.19689916"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.21160003"
                        y3="-0.80663617"
                        z3="0.1181138"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.12300588"
                        y3="3.52610248"
                        z3="-0.13087394"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.59964245"
                        y3="3.56595933"
                        z3="-0.05362735"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.87457924"
                        y3="1.436895"
                        z3="0.10774498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44652989"
                        y3="1.31957163"
                        z3="-0.061668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25950243"
                        y3="0.07694199"
                        z3="-0.02734732"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.12143692"
                        y3="-0.42664759"
                        z3="0.9380762"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.92488081"
                        y3="-0.61968252"
                        z3="-0.80291922"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.32116293"
                        y3="0.28778958"
                        z3="-0.16661496"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.05278573"
                        y3="2.50206982"
                        z3="-0.13262739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.04009764"
                        y3="2.47048627"
                        z3="-0.17302519"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.085</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,6,1,5,2,4,12,3,17/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:18C3C3C3C3C3C3HHHHHC3CHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s13;s13;s13;s12;s17;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
