<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229353</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.35371"
                        y3="1.43274"
                        z3="-1.47165"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.25403"
                        y3="0.25697"
                        z3="0.32316"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.96258"
                        y3="-1.00516"
                        z3="-0.20598"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.66868"
                        y3="-2.23508"
                        z3="0.6608"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2479"
                        y3="0.14513"
                        z3="0.19844"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.73185"
                        y3="1.5018"
                        z3="-0.4376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.39021"
                        y3="-3.47341"
                        z3="0.13494"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85781"
                        y3="0.13957"
                        z3="-1.0662"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04069"
                        y3="0.04192"
                        z3="1.35094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.37759"
                        y3="2.81506"
                        z3="0.19825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.24607"
                        y3="0.03351"
                        z3="-1.17321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.43001"
                        y3="-0.06532"
                        z3="1.23729"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.03555"
                        y3="-0.06847"
                        z3="-0.02261"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.53512"
                        y3="0.3885"
                        z3="1.39982"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.66001"
                        y3="-1.19284"
                        z3="-1.25594"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.05444"
                        y3="-0.81894"
                        z3="-0.25187"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.96949"
                        y3="-2.04365"
                        z3="1.70891"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.57561"
                        y3="-2.42118"
                        z3="0.68842"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.17624"
                        y3="-4.35004"
                        z3="0.7565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.47748"
                        y3="-3.33543"
                        z3="0.12384"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.08193"
                        y3="-3.71535"
                        z3="-0.8891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.24562"
                        y3="0.21428"
                        z3="-1.96568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.57884"
                        y3="0.03852"
                        z3="2.33589"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.94829"
                        y3="2.98596"
                        z3="1.11965"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.59726"
                        y3="3.65511"
                        z3="-0.47771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31128"
                        y3="2.87057"
                        z3="0.45853"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.71454"
                        y3="0.02909"
                        z3="-2.15655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.04133"
                        y3="-0.14776"
                        z3="2.13463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.11684"
                        y3="-0.15162"
                        z3="-0.1088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C12H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24010.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000229353.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 3 5 6 14 4 15 16 7 17 18 8 9 10 19 20 21 11 22 12 23 24 25 26 13 27 13 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2086 1.5411 1.5112 1.5351 1.1205 1.5331 1.1087 1.1086 1.5266 1.1071 1.1091 1.404 1.4027 1.5015 1.0957 1.096 1.0965 1.3964 1.0906 1.3981 1.0879 1.0972 1.1004 1.099 1.3991 1.0892 1.3979 1.0889 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 7 7 17 2 2 8 1 1 2 4 4 4 19 19 20 5 5 11 5 5 12 6 6 6 24 24 25 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 14 6 14 14 4 15 16 15 16 16 7 17 18 17 18 18 8 9 9 2 10 10 19 20 21 20 21 21 11 22 22 12 23 23 24 25 26 25 26 26 13 27 27 13 28 28 12 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">111.5919 110.5385 108.1027 109.1744 109.7129 107.6322 112.0089 109.7746 109.2366 110.3229 110.303 104.9537 111.4312 110.1484 109.7313 109.7519 109.7706 105.8555 120.4213 119.9574 119.621 122.5344 122.255 115.21 111.178 111.7294 111.5807 107.4682 107.359 107.2906 120.0787 119.9174 120.0035 120.0343 120.2786 119.686 111.662 111.1292 111.9248 107.0448 107.3317 107.4942 120.231 119.8065 119.9625 120.2593 119.782 119.9586 119.7756 120.0831 120.1411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 6 6 6 14 14 14 3 3 6 6 14 14 3 3 5 5 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 1 1 1 2 2 2 5 5 22 22 5 5 23 23 8 8 27 27 9 9 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 15 16 4 15 16 4 15 16 8 9 8 9 8 9 1 10 1 10 1 10 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 24 25 26 24 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">66.6894 -56.2265 -170.8011 -171.61 65.4742 -49.1005 -54.0431 -176.9589 68.4664 68.0963 -111.7074 -54.3898 125.8065 -172.1166 8.0797 -14.0685 165.6355 109.0473 -71.2488 -131.9241 47.7798 179.3075 57.2523 -58.9009 -58.0877 179.8572 63.7039 57.4065 -64.6487 179.1981 179.9222 -60.0149 60.0985 -57.7938 62.2691 -177.6176 58.1533 178.2162 -61.6705 -179.8855 -0.1253 -0.0811 179.6791 179.824 0.2109 0.0187 -179.5944 109.5306 -9.9163 -130.1117 -70.1742 170.3788 50.1835 0.0393 179.9665 -179.7208 0.2065 0.086 -179.8457 179.7014 -0.2303 0.0653 179.9617 -179.8619 0.0345 -0.128 179.9757 179.8036 -0.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5791 LenP2D= 19793.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 162 RedAO= T EigKep= 8.79D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 159</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00164 0.00239 0.00327 0.00414 0.00591 0.00676 0.01478 0.02052 0.02072 0.02087 0.02103 0.02108 0.02114 0.02116 0.02121 0.02789 0.03373 0.03568 0.04121 0.04777 0.04817 0.04866 0.05495 0.05569 0.06601 0.07231 0.07423 0.08279 0.08513 0.12160 0.12292 0.14694 0.15913 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16092 0.16174 0.16242 0.17192 0.18414 0.21881 0.21986 0.22001 0.22283 0.23510 0.23705 0.24689 0.25063 0.28556 0.28866 0.29309 0.30255 0.31192 0.31528 0.32661 0.32709 0.32726 0.32923 0.33354 0.33553 0.33808 0.34020 0.34099 0.34235 0.34409 0.34784 0.34917 0.34970 0.35074 0.35348 0.41618 0.41684 0.45205 0.45824 0.46006 0.47577 0.76549</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.94827791D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00164046 0.00000215 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000467 0.00000447 0.00000447</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.38025 2.93368 2.90453 2.92316 2.09688 2.91796 2.09013 2.09462 2.91782 2.09761 2.09263 2.68359 2.67881 2.87663 2.08889 2.09081 2.09040 2.66808 2.07218 2.67174 2.07340 2.09362 2.08053 2.08851 2.67381 2.07097 2.67121 2.07106 2.07055 1.96927 1.94637 1.90234 1.89034 1.87596 1.87603 1.97673 1.90406 1.89685 1.92155 1.91258 1.84745 1.95847 1.90989 1.91224 1.91058 1.91323 1.85665 2.09930 2.11095 2.07292 2.12113 2.12775 2.03425 1.94464 1.94003 1.93493 1.88233 1.88153 1.87764 2.10379 2.08608 2.09328 2.10766 2.08539 2.09009 1.91189 1.92908 1.93252 1.89916 1.86929 1.92064 2.09973 2.09015 2.09330 2.09590 2.09187 2.09541 2.08636 2.09874 2.09809 1.11957 -1.02709 -3.03371 -3.03143 1.10510 -0.90153 -0.96297 -3.10963 1.16693 1.12708 -2.00707 -1.03630 2.11274 -3.05836 0.09068 -0.45463 2.69737 1.72241 -1.40878 -2.53876 0.61324 3.13082 1.00641 -1.02295 -1.01540 -3.13981 1.11402 1.00972 -1.11468 3.13914 -3.14110 -1.04106 1.04653 -1.01708 1.08295 -3.11264 1.01323 3.11326 -1.08233 -3.12784 0.02310 0.00647 -3.12578 3.12625 -0.00489 -0.00801 -3.13915 1.89064 -0.20183 -2.33477 -1.26141 2.92931 0.79637 -0.00166 -3.13941 3.13055 -0.00721 0.00473 -3.13473 3.13584 -0.00361 -0.00174 3.14139 3.13601 -0.00404 0.00023 3.14028 3.13968 -0.00345</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00001 0.00006 0.00009 0.00019 -0.00006 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 0.00009 0.00010 0.00005 0.00004 0.00004 0.00008 0.00002 0.00006 0.00004 0.00004 0.00004 0.00002 0.00006 0.00003 0.00008 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 0.00011 -0.00012 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 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.linear" size="149">-0.00016 0.00022 0.00013 0.00054 -0.00024 0.00002 0.00006 0.00006 0.00001 0.00010 0.00003 0.00016 0.00023 0.00020 0.00018 0.00020 0.00018 0.00021 0.00011 0.00019 0.00013 0.00015 0.00022 0.00011 0.00020 0.00011 0.00025 0.00012 0.00012 0.00000 -0.00004 0.00008 0.00026 -0.00015 -0.00016 0.00013 -0.00002 -0.00020 -0.00003 0.00001 0.00011 0.00010 -0.00011 -0.00001 0.00002 0.00004 -0.00005 0.00007 -0.00002 -0.00005 0.00013 0.00030 -0.00052 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00004 0.00005 -0.00006 0.00001 -0.00009 0.00023 0.00000 -0.00009 0.00006 -0.00013 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00019 -0.00022 -0.00023 0.00012 0.00009 0.00008 -0.00005 -0.00008 -0.00009 0.00037 0.00059 0.00023 0.00046 0.00036 0.00058 0.00177 0.00168 0.00192 0.00184 0.00179 0.00171 -0.00050 -0.00052 -0.00039 -0.00047 -0.00048 -0.00035 -0.00035 -0.00036 -0.00023 0.00015 0.00014 0.00017 0.00010 0.00008 0.00012 0.00007 0.00005 0.00009 0.00022 0.00007 0.00000 -0.00015 -0.00029 -0.00020 -0.00007 0.00003 -0.00026 -0.00024 -0.00023 -0.00018 -0.00016 -0.00015 0.00003 -0.00002 0.00019 0.00013 0.00010 0.00002 0.00000 -0.00007 -0.00001 0.00013 0.00005 0.00018 -0.00006 -0.00019 0.00001 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00003 -0.00002 0.00011 0.00030 0.00005 0.00006 -0.00006 -0.00002 0.00001 -0.00003 -0.00004 -0.00010 -0.00003 0.00015 -0.00004 -0.00006 -0.00005 -0.00004 -0.00004 -0.00007 -0.00003 -0.00002 -0.00008 -0.00008 -0.00010 -0.00004 -0.00009 -0.00005 -0.00004 0.00012 -0.00013 -0.00001 -0.00003 0.00013 -0.00008 0.00019 -0.00028 -0.00005 0.00011 -0.00006 0.00008 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00005 0.00020 -0.00015 -0.00005 -0.00007 0.00021 -0.00014 0.00007 0.00000 0.00006 -0.00003 -0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00031 0.00023 0.00003 -0.00017 0.00016 0.00006 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00099 -0.00106 -0.00098 -0.00104 -0.00111 -0.00103 -0.00122 -0.00129 -0.00121 -0.00037 -0.00044 -0.00026 -0.00033 -0.00022 -0.00029 0.00109 0.00099 0.00114 0.00103 0.00124 0.00113 -0.00049 -0.00054 -0.00049 -0.00064 -0.00069 -0.00064 -0.00051 -0.00056 -0.00051 0.00003 0.00003 0.00000 0.00009 0.00010 0.00006 0.00001 0.00002 -0.00001 -0.00021 0.00010 -0.00014 0.00017 0.00035 0.00002 0.00028 -0.00005 -0.00200 -0.00173 -0.00198 -0.00189 -0.00163 -0.00187 -0.00001 0.00006 -0.00032 -0.00025 -0.00028 -0.00014 0.00006 0.00019 0.00002 -0.00007 -0.00006 -0.00015 0.00012 0.00022 -0.00001 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00013 0.00020 0.00025 0.00084 -0.00019 0.00009 0.00001 0.00004 0.00002 0.00007 -0.00001 0.00006 0.00020 0.00035 0.00014 0.00013 0.00013 0.00017 0.00006 0.00012 0.00010 0.00013 0.00014 0.00003 0.00010 0.00007 0.00016 0.00007 0.00008 0.00012 -0.00017 0.00006 0.00023 -0.00002 -0.00023 0.00032 -0.00030 -0.00025 0.00007 -0.00005 0.00019 0.00015 -0.00008 -0.00001 0.00002 0.00001 -0.00010 0.00027 -0.00017 -0.00010 0.00009 0.00054 -0.00063 0.00006 0.00002 0.00007 -0.00005 -0.00006 -0.00005 0.00005 -0.00002 -0.00003 0.00009 -0.00009 0.00000 -0.00039 0.00046 0.00003 -0.00026 0.00022 -0.00007 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00005 -0.00118 -0.00128 -0.00121 -0.00092 -0.00102 -0.00095 -0.00127 -0.00137 -0.00130 0.00000 0.00015 -0.00003 0.00012 0.00013 0.00029 0.00286 0.00267 0.00306 0.00287 0.00303 0.00284 -0.00100 -0.00106 -0.00089 -0.00110 -0.00117 -0.00099 -0.00086 -0.00092 -0.00075 0.00018 0.00017 0.00017 0.00019 0.00018 0.00018 0.00009 0.00008 0.00007 0.00002 0.00018 -0.00014 0.00002 0.00006 -0.00018 0.00021 -0.00003 -0.00226 -0.00197 -0.00221 -0.00207 -0.00178 -0.00203 0.00003 0.00005 -0.00014 -0.00011 -0.00018 -0.00012 0.00006 0.00012 0.00001 0.00005 -0.00001 0.00003 0.00006 0.00002 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.38012 2.93388 2.90477 2.92400 2.09669 2.91805 2.09013 2.09467 2.91784 2.09768 2.09262 2.68366 2.67901 2.87699 2.08903 2.09094 2.09053 2.66825 2.07224 2.67186 2.07349 2.09374 2.08067 2.08854 2.67391 2.07104 2.67137 2.07112 2.07062 1.96939 1.94620 1.90241 1.89057 1.87594 1.87580 1.97705 1.90376 1.89660 1.92162 1.91253 1.84764 1.95862 1.90981 1.91223 1.91060 1.91324 1.85655 2.09956 2.11078 2.07282 2.12122 2.12829 2.03362 1.94471 1.94005 1.93500 1.88228 1.88147 1.87759 2.10383 2.08606 2.09325 2.10775 2.08530 2.09010 1.91150 1.92954 1.93255 1.89890 1.86951 1.92057 2.09976 2.09013 2.09329 2.09586 2.09191 2.09541 2.08633 2.09872 2.09813 1.11839 -1.02837 -3.03492 -3.03235 1.10408 -0.90248 -0.96424 -3.11099 1.16564 1.12708 -2.00691 -1.03633 2.11286 -3.05822 0.09097 -0.45177 2.70004 1.72547 -1.40591 -2.53574 0.61608 3.12982 1.00535 -1.02384 -1.01651 -3.14098 1.11302 1.00886 -1.11561 3.13840 -3.14091 -1.04089 1.04670 -1.01689 1.08313 -3.11246 1.01332 3.11334 -1.08225 -3.12782 0.02328 0.00633 -3.12575 3.12631 -0.00507 -0.00780 -3.13918 1.88838 -0.20381 -2.33698 -1.26348 2.92752 0.79434 -0.00163 -3.13937 3.13042 -0.00732 0.00455 -3.13485 3.13590 -0.00350 -0.00173 3.14144 3.13600 -0.00401 0.00029 3.14030 3.13968 -0.00349</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">0.000195 0.000033 0.008508 0.001641</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.582747e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 3 5 6 14 4 15 16 7 17 18 8 9 10 19 20 21 11 22 12 23 24 25 26 13 27 13 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2596 1.5524 1.537 1.5469 1.1096 1.5441 1.106 1.1084 1.544 1.11 1.1074 1.4201 1.4176 1.5222 1.1054 1.1064 1.1062 1.4119 1.0966 1.4138 1.0972 1.1079 1.101 1.1052 1.4149 1.0959 1.4135 1.096 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 5 5 6 2 2 2 4 4 15 3 3 3 7 7 17 2 2 8 1 1 2 4 4 4 19 19 20 5 5 11 5 5 12 6 6 6 24 24 25 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 14 6 14 14 4 15 16 15 16 16 7 17 18 17 18 18 8 9 9 2 10 10 19 20 21 20 21 21 11 22 22 12 23 23 24 25 26 25 26 26 13 27 27 13 28 28 12 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">112.8309 111.5188 108.9962 108.3082 107.4847 107.4886 113.2584 109.0943 108.6812 110.0966 109.5827 105.8511 112.2122 109.4286 109.5632 109.4681 109.6198 106.378 120.2808 120.9483 118.7695 121.532 121.9111 116.5541 111.4198 111.1557 110.8634 107.8498 107.8038 107.581 120.5382 119.5233 119.9363 120.7598 119.4839 119.7536 109.5434 110.5282 110.7251 108.814 107.1024 110.0448 120.3056 119.7565 119.9375 120.0861 119.8555 120.0583 119.5394 120.2489 120.2117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 5 5 6 6 6 14 14 14 3 3 6 6 14 14 3 3 5 5 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 9 9 2 2 8 8 1 1 1 2 2 2 5 5 22 22 5 5 23 23 8 8 27 27 9 9 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 15 16 4 15 16 4 15 16 8 9 8 9 8 9 1 10 1 10 1 10 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 24 25 26 24 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">64.1467 -58.8478 -173.819 -173.6881 63.3175 -51.6537 -55.174 -178.1685 66.8604 64.577 -114.9965 -59.3755 121.051 -175.231 5.1955 -26.0486 154.5477 98.6867 -80.717 -145.4605 35.1358 179.3825 57.6629 -58.6107 -58.1784 -179.898 63.8284 57.8529 -63.8667 179.8597 -179.9715 -59.6486 59.9619 -58.2745 62.0484 -178.3411 58.0539 178.3768 -62.0127 -179.2121 1.3235 0.3706 -179.0938 179.1209 -0.2804 -0.4589 -179.8603 108.3256 -11.5642 -133.7725 -72.2732 167.837 45.6287 -0.0948 -179.8751 179.3674 -0.4129 0.2708 -179.6069 179.6705 -0.2071 -0.0999 179.9884 179.68 -0.2318 0.013 179.9247 179.8904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.353706"
                                 y3="1.432737"
                                 z3="-1.471645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.254029"
                                 y3="0.256966"
                                 z3="0.323163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.962584"
                                 y3="-1.005164"
                                 z3="-0.20598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.668681"
                                 y3="-2.235078"
                                 z3="0.660804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2479"
                                 y3="0.145132"
                                 z3="0.198435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.731854"
                                 y3="1.501795"
                                 z3="-0.437601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.390209"
                                 y3="-3.473408"
                                 z3="0.13494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.857813"
                                 y3="0.139573"
                                 z3="-1.066197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.040692"
                                 y3="0.041924"
                                 z3="1.350938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.377593"
                                 y3="2.815062"
                                 z3="0.198247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.24607"
                                 y3="0.033508"
                                 z3="-1.173209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.430008"
                                 y3="-0.065319"
                                 z3="1.237286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.035547"
                                 y3="-0.068472"
                                 z3="-0.022614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.535116"
                                 y3="0.3885"
                                 z3="1.399815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.660006"
                                 y3="-1.19284"
                                 z3="-1.255937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.054443"
                                 y3="-0.818936"
                                 z3="-0.251866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.969488"
                                 y3="-2.04365"
                                 z3="1.70891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.575609"
                                 y3="-2.421178"
                                 z3="0.688419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.176237"
                                 y3="-4.350036"
                                 z3="0.756503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.47748"
                                 y3="-3.335434"
                                 z3="0.123835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.081933"
                                 y3="-3.715347"
                                 z3="-0.889099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.245617"
                                 y3="0.214283"
                                 z3="-1.965684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.578844"
                                 y3="0.03852"
                                 z3="2.335894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.948294"
                                 y3="2.98596"
                                 z3="1.119648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.597261"
                                 y3="3.655112"
                                 z3="-0.477714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.311279"
                                 y3="2.870574"
                                 z3="0.458532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.714544"
                                 y3="0.029088"
                                 z3="-2.156551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.041327"
                                 y3="-0.147755"
                                 z3="2.13463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.11684"
                                 y3="-0.151619"
                                 z3="-0.108802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8597044 0.6418332 0.4509840</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13245 0.85920 0.97529 0.83777 0.98697 1.35778 1.06048 0.30107 0.42368 0.22754 1.17425 0.81394 0.72085 0.65134 0.87305 0.87639 0.90899 0.05424 0.04971 0.17994 1.17429 0.81417 0.72447 0.63128 0.90756 0.85301 0.90096 0.18660 0.05264 0.15470 1.17427 0.81426 0.72327 0.60594 0.91295 0.86243 0.89015 0.16600 0.05092 0.15125 1.17438 0.81393 0.75607 0.37907 0.89903 0.76849 0.92943 -0.15636 0.22934 -0.29919 1.17461 0.81377 0.79478 0.34305 0.70894 0.94306 0.81873 0.12256 0.06522 0.05938 1.17422 0.81433 0.72596 0.67825 0.91125 0.89183 0.91656 0.20866 0.16805 0.22031 1.17434 0.81401 0.75104 0.54058 0.93304 0.76746 0.93627 0.07833 0.23408 0.17200 1.17436 0.81402 0.75273 0.53446 0.92863 0.76904 0.93353 0.10372 0.24647 0.20027 1.17416 0.81422 0.72702 0.70721 0.93214 0.89353 0.93141 0.22013 0.17248 0.23698 1.17438 0.81409 0.75534 0.52214 0.92690 0.75350 0.94111 0.00509 0.24051 0.10517 1.17439 0.81411 0.75575 0.51344 0.92881 0.75504 0.93728 0.03461 0.24302 0.07070 1.17438 0.81414 0.75486 0.52570 0.94350 0.76177 0.91705 0.14388 0.24349 -0.02749 0.50830 0.27897 0.51234 0.26799 0.51210 0.27552 0.51543 0.29877 0.51346 0.26603 0.51543 0.26677 0.51481 0.27210 0.51450 0.26855 0.51753 0.22176 0.52064 0.23621 0.50697 0.25270 0.50690 0.24156 0.50664 0.23404 0.51909 0.25034 0.51957 0.25073 0.51936 0.24689</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5323 -0.0026 2.3228</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7827</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.9411 -79.8662 -77.3408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1646 -6.9783 3.5257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2251 -1.1501 1.3752 1.1646 -6.9783 3.5257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.3768 34.7275 5.9783 15.2592 -0.9904 17.1174 39.3511 1.9525 3.9462 -10.6971</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1782.9510 -1384.0058 -452.4700 -97.4329 -90.9433 -131.0998 65.2223 -67.9146 78.2997 -575.4814 -392.9087 -325.3477 46.6329 -31.7127 -24.4853</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.141979"
                                 y3="1.479393"
                                 z3="-1.6187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.233296"
                                 y3="0.270814"
                                 z3="0.312853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.980162"
                                 y3="-0.991274"
                                 z3="-0.196438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.679202"
                                 y3="-2.255751"
                                 z3="0.637123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.294129"
                                 y3="0.149258"
                                 z3="0.192045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.68136"
                                 y3="1.540921"
                                 z3="-0.447986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.44553"
                                 y3="-3.492203"
                                 z3="0.11944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.905569"
                                 y3="0.047938"
                                 z3="-1.085667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.117194"
                                 y3="0.12689"
                                 z3="1.345977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.523194"
                                 y3="2.865156"
                                 z3="0.285927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.306749"
                                 y3="-0.080606"
                                 z3="-1.202292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.520273"
                                 y3="-0.003619"
                                 z3="1.230958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.120018"
                                 y3="-0.108017"
                                 z3="-0.044782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.471781"
                                 y3="0.423271"
                                 z3="1.385762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.717578"
                                 y3="-1.163776"
                                 z3="-1.256926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.069787"
                                 y3="-0.788404"
                                 z3="-0.183475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.948243"
                                 y3="-2.071246"
                                 z3="1.698111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.590853"
                                 y3="-2.45957"
                                 z3="0.621869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.221081"
                                 y3="-4.389099"
                                 z3="0.725324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.538988"
                                 y3="-3.326429"
                                 z3="0.151173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.171645"
                                 y3="-3.714996"
                                 z3="-0.928897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.281982"
                                 y3="0.07896"
                                 z3="-1.987112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.656926"
                                 y3="0.202064"
                                 z3="2.339121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.281048"
                                 y3="2.935524"
                                 z3="1.090995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.661746"
                                 y3="3.709494"
                                 z3="-0.406914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.530514"
                                 y3="2.929281"
                                 z3="0.767516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.765317"
                                 y3="-0.155774"
                                 z3="-2.194808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.141946"
                                 y3="-0.025705"
                                 z3="2.133264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.207283"
                                 y3="-0.207997"
                                 z3="-0.13636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.453011 0.000000 2.855382 1.552435 0.000000 4.387960 2.586023 1.544118 0.000000 3.314012 1.537009 2.573739 3.142641 0.000000 1.259574 1.546871 2.562142 3.948694 2.499784 0.000000 5.275419 3.958185 2.563395 1.544043 4.557548 5.122331 0.000000 3.408920 2.565205 3.193452 3.867302 1.420097 3.054151 5.021429 0.000000 4.608772 2.571548 3.636337 3.741562 1.417567 3.612436 5.224485 2.442112 0.000000 2.435331 2.610627 3.913253 5.135305 3.269186 1.522249 6.426075 3.964452 3.948855 0.000000 4.732670 3.866662 4.496516 4.899235 2.459198 4.370737 5.997510 1.411888 2.819888 5.055766 0.000000 5.661844 3.873953 4.823571 4.802117 2.461388 4.781023 6.169676 2.824302 1.413822 5.047037 2.443814 0.000000 5.717141 4.384377 5.178318 5.301912 2.847443 5.092623 6.515752 2.451846 2.449632 5.523454 1.414917 1.413544 0.000000 3.254436 1.109618 2.182372 2.789380 2.149066 2.157707 4.228794 3.449730 2.606189 2.678634 4.607517 4.017798 4.838734 0.000000 2.701359 2.181006 1.106048 2.186619 2.805448 2.823311 2.801049 2.894560 4.059169 4.318619 4.167906 5.049249 5.097672 3.092400 0.000000 2.839648 2.177381 1.108426 2.181791 3.512287 2.724602 2.791413 4.161355 4.550583 3.995096 5.517799 5.819389 6.228632 2.546426 1.766825 0.000000 4.862695 2.813421 2.180980 1.110010 3.496727 4.210072 2.181426 4.514931 3.788496 5.151989 5.520864 4.945801 5.707820 2.558748 3.099831 2.538486 0.000000 4.789736 2.821919 2.180757 1.107375 2.788176 4.282257 2.181420 3.382685 3.183008 5.416163 4.169309 4.010211 4.443512 3.109717 2.545283 3.096206 1.775274 0.000000 6.319803 4.781281 3.528867 2.202859 5.216067 6.069028 1.105394 5.722143 5.650084 7.300982 6.540646 6.478313 6.888256 4.914930 3.819102 3.809360 2.528478 2.528127 0.000000 5.308485 4.275806 2.829085 2.200296 5.174443 5.244128 1.106408 5.715787 5.918869 6.512857 6.822014 6.994402 7.398577 4.456210 3.158694 2.602635 2.549309 3.108778 1.787679 0.000000 5.240075 4.278917 2.826982 2.196432 4.719005 5.300597 1.106192 4.863486 5.545413 6.722699 5.774041 6.360298 6.464801 4.792986 2.611993 3.150754 3.106927 2.545559 1.786982 1.785263 0.000000 2.823567 2.760927 3.077208 4.022900 2.180325 2.891532 4.962872 1.096552 3.436475 4.023463 2.177402 3.920809 3.444133 3.817135 2.464915 3.903817 4.814370 3.743362 5.795359 5.546959 4.640497 0.000000 5.012962 2.771900 3.848032 3.794094 2.178152 3.876607 5.310352 3.437260 1.097194 4.007566 3.917069 2.177704 3.441798 2.342909 4.520547 4.607919 3.516495 3.404439 5.653852 5.902803 5.833020 4.344196 0.000000 3.079303 2.967148 4.143399 5.245717 3.899093 2.161713 6.502819 4.819808 4.416049 1.107894 5.950133 5.631238 6.302749 2.655789 4.757572 4.014228 5.054413 5.673084 7.333990 6.455830 6.951356 4.919739 4.202536 0.000000 2.583099 3.539230 4.716239 6.055944 4.106030 2.169050 7.263320 4.523142 4.861089 1.100969 5.544947 5.827446 6.129421 3.748205 4.947161 4.718431 6.158747 6.345279 8.196464 7.303404 7.460263 4.410883 5.021854 1.796189 0.000000 3.223821 2.787125 4.289690 5.312348 2.956304 2.174726 6.732218 3.714669 3.301962 1.105194 4.581444 4.257228 4.817821 2.747417 4.718114 4.601465 5.280268 5.391157 7.511224 6.968838 7.051067 4.046290 3.364175 1.780182 1.807679 0.000000 5.204539 4.739119 5.216427 5.673049 3.449186 5.069823 6.606091 2.174938 3.915784 5.802706 1.095912 3.437888 2.179611 5.577525 4.689567 6.204363 6.406364 4.950255 7.163266 7.436461 6.216445 2.503036 5.012971 6.768931 6.142944 5.399577 0.000000 6.653000 4.748111 5.709275 5.518606 3.450943 5.690470 6.876917 3.920245 2.177780 5.790791 3.438969 1.095956 2.179711 4.695404 6.033537 6.673427 5.503055 4.705508 7.055746 7.710924 7.156951 5.016756 2.503913 6.266105 6.593912 4.907563 4.346375 0.000000 6.734816 5.480050 6.237115 6.280309 3.943128 6.150768 7.423704 3.444997 3.443563 6.516208 2.182767 2.181131 1.095686 5.913301 6.105175 7.300332 6.687861 5.354121 7.716733 8.355358 7.322423 4.349208 4.347551 7.313452 7.061547 5.753802 2.513802 2.513835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8302345 0.6199543 0.4410910</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5779 LenP2D= 19687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 162 RedAO= T EigKep= 9.47D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.051320054365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.111158920203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059838865838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.288394352046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177235431843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.678383591228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.610010760819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.291760716274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.613377125047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.357995850955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066235134680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358471167506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475316551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358550917550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079750044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358560465559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009548010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564440313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003974753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564541663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564567819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564599768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564608728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564608970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564608991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.358564608980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.358564609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.391167704107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.810441247119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.541489582619e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.02865138e-01 -1.00505744e-03 9.13847691e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038735623 -0.005413974 -0.065735672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011118707 -0.003930754 0.002638406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383819 -0.000436454 -0.001623461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003936306 -0.000275699 -0.000107892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007187242 0.002450164 0.007272155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031532017 0.003991101 0.058259791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194048 -0.005223507 0.001517982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004036791 -0.000220382 -0.006319571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010987 0.000105923 0.003575393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808990 0.018311013 -0.000878263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004200723 -0.000340816 -0.009626416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006055916 -0.000950535 0.009499184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010383203 -0.000763818 -0.001169228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003988614 0.000399241 -0.005778906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000771866 0.000117364 0.001537366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144390 -0.000321230 0.001233089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001289458 0.001141205 0.001371414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846994 0.000142013 -0.000406094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000936734 -0.005843413 0.003521021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006580538 0.001692411 0.000159340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002325071 -0.000466544 -0.005948435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418159 0.000689940 -0.003213095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003485896 0.000388427 0.004664996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003117823 -0.001990133 0.006052169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001644377 -0.000063665 -0.002590103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003457665 -0.002435838 0.002582531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002127506 0.000082936 -0.004070147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019143 -0.000493335 0.003923231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005340345 -0.000341640 -0.000340786</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065735672</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011622782</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.365610256886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366084027826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473770940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366085754918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001727092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366086795452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001040534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128056353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041260902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366127763199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000293154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128264339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128303617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128316522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128317445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128317459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366128317485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-541.366128317</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.384711041490e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.788964130554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.438297296619e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-18.756175 -9.990578 -9.922512 -9.916974 -9.911144 -9.910025 -9.909912 -9.909573 -9.906297 -9.899305 -9.890832 -9.888280 -9.878476 -0.951886 -0.784606 -0.735769 -0.693691 -0.677837 -0.674066 -0.643154 -0.582953 -0.551358 -0.538113 -0.514626 -0.478062 -0.456135 -0.427987 -0.415913 -0.403013 -0.400115 -0.394680 -0.384426 -0.375737 -0.366916 -0.357753 -0.350175 -0.333958 -0.324813 -0.319077 -0.312514 -0.305988 -0.295600 -0.287647 -0.283397 -0.277195 -0.230468 -0.227777 -0.196736 -0.068600 -0.043340 -0.034648 0.079539 0.089539 0.090762 0.092568 0.107920 0.114653 0.116129 0.128167 0.136326 0.138330 0.144641 0.146103 0.160201 0.162424 0.169640 0.175066 0.184423 0.192453 0.197783 0.209873 0.212722 0.216361 0.223211 0.233278 0.240903 0.243720 0.256364 0.264552 0.273062 0.278275 0.286069 0.296420 0.307670 0.313860 0.320802 0.336442 0.345668 0.348781 0.355594 0.365974 0.377629 0.384425 0.389488 0.393157 0.406394 0.409116 0.426935 0.433380 0.444980 0.455060 0.472406 0.483988 0.493387 0.496263 0.508914 0.535115 0.546467 0.563835 0.582518 0.609317 0.616304 0.630543 0.643662 0.657769 0.691063 0.726041 0.753489 0.778370 0.810132 0.854903 0.875543 0.895390 0.911864 0.922329 0.937647 0.963123 0.976536 0.999718 1.026103 1.040800 1.047518 1.071799 1.085708 1.088942 1.098009 1.109586 1.127435 1.148879 1.186818 1.188774 1.201141 1.245952 1.284199 1.344645 1.372114 1.437242 1.510698 1.682545 22.308648 22.466989 22.535546 22.555526 22.556688 22.618223 22.626059 22.654310 22.672602 22.685765 22.695770 22.776327 41.543961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">29.116883 15.956660 15.955612 15.955896 15.955859 15.954566 15.956040 15.956260 15.954487 15.954510 15.957598 15.958575 15.957649 2.637009 1.476007 1.454635 1.415905 1.603570 1.542191 1.478865 1.445384 1.416901 1.465359 1.328228 1.308786 1.269444 1.177323 1.302720 1.176477 1.117805 1.145213 1.459806 1.210066 1.193448 1.291004 1.183138 1.382987 1.077042 1.282333 1.539239 1.354451 1.426301 1.457629 1.287051 1.079356 1.163853 1.305419 2.190015 1.935093 1.377625 1.571282 1.148884 1.428607 1.120216 1.165244 1.124906 1.150095 1.140251 1.144178 1.166022 1.069505 1.155951 1.088350 1.195804 1.074028 1.096370 1.236179 0.912305 1.377024 1.438317 1.216113 1.163704 1.238667 1.284748 1.404202 1.248384 1.392371 1.393486 1.292695 1.271236 1.323481 1.475654 1.506309 1.402134 1.317069 1.649392 1.466287 1.750670 1.439119 1.704618 1.676742 1.647515 1.576093 1.857612 2.369739 2.089835 1.860283 1.768278 2.046673 2.291332 2.270987 2.210948 2.211495 2.027571 2.219251 1.952486 1.821748 2.511430 1.871624 2.274188 2.478569 2.190321 2.691520 2.240033 1.996898 2.552611 2.380257 2.115695 2.650428 2.409554 2.679274 2.997256 2.974145 2.957818 2.956207 2.893998 3.005540 3.027734 2.870161 2.968722 2.774483 2.830257 2.847618 2.594969 2.689220 2.684298 2.617220 2.672555 2.744069 2.563022 2.638948 2.601148 2.604264 2.734713 2.848497 2.745048 2.788701 2.978152 5.157070 57.409184 57.412991 57.412651 57.406108 57.408540 57.388444 57.397137 57.393324 57.387805 57.389738 57.388384 57.383290 105.844177</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.384711041490D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1203.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 15:57:58 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.162227 -0.302697 -0.399695 -0.351434 0.505818 0.155906 -0.709426 -0.401129 -0.457214 -0.809285 -0.238229 -0.227153 -0.251286 0.212730 0.219667 0.212376 0.185803 0.220511 0.217804 0.213094 0.216954 0.260717 0.243155 0.240336 0.251539 0.259324 0.230575 0.229707 0.233756</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                               size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13254 0.85914 0.97695 0.86672 0.96434 1.35130 1.04977 0.33632 0.44282 0.22805 1.17429 0.81396 0.72091 0.66318 0.86076 0.86940 0.91171 0.06476 0.05640 0.16578 1.17431 0.81419 0.72478 0.63522 0.90127 0.84636 0.90658 0.17215 0.05157 0.16050 1.17429 0.81427 0.72300 0.61369 0.91099 0.85409 0.88921 0.16553 0.05188 0.15563 1.17442 0.81396 0.75468 0.40411 0.88599 0.76493 0.92101 -0.14724 0.22494 -0.28383 1.17473 0.81379 0.79513 0.37616 0.66298 0.92823 0.82898 0.14683 0.05523 0.03036 1.17426 0.81436 0.72467 0.68828 0.90336 0.88510 0.91130 0.20486 0.16894 0.22030 1.17438 0.81402 0.75140 0.55884 0.92538 0.75778 0.93226 0.07277 0.23423 0.16610 1.17440 0.81405 0.75218 0.54991 0.91953 0.76529 0.92629 0.09946 0.25521 0.19037 1.17420 0.81425 0.72666 0.71568 0.92444 0.88691 0.92611 0.21016 0.17194 0.23913 1.17442 0.81412 0.75523 0.53212 0.91777 0.75069 0.93456 0.00569 0.24559 0.10343 1.17442 0.81415 0.75554 0.52347 0.91895 0.75321 0.93050 0.03708 0.24427 0.07029 1.17442 0.81417 0.75503 0.53747 0.93696 0.75612 0.90904 0.14083 0.24638 -0.02506 0.51338 0.28129 0.51235 0.26587 0.51253 0.28369 0.51420 0.30083 0.51355 0.26626 0.51128 0.27331 0.51081 0.28010 0.51066 0.27529 0.51379 0.22689 0.51654 0.24972 0.50274 0.25932 0.50569 0.24019 0.50472 0.24411 0.51584 0.25743 0.51605 0.25764 0.51576 0.25454</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.207958 -0.301157 -0.386917 -0.352582 0.487020 0.187574 -0.695433 -0.387169 -0.446695 -0.789478 -0.233617 -0.221875 -0.245360 0.205329 0.221784 0.203770 0.184966 0.220193 0.215410 0.209090 0.214051 0.259326 0.233741 0.237939 0.254123 0.251177 0.226727 0.226315 0.229708</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.77907262e-01 -3.23908527e-02 1.03970394e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2147 -0.0823 2.6427</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9096</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.0128 -79.9673 -78.4512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5885 -7.0182 4.8143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4643 -1.4902 0.0259 0.5885 -7.0182 4.8143</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.7347 34.0273 10.6802 11.3296 0.9668 16.8964 39.2398 0.0936 6.1150 -9.8230</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1807.4763 -1406.8744 -477.7717 -105.0441 -81.4252 -125.8600 51.6972 -67.2235 74.5131 -587.4028 -403.3025 -337.6799 44.5235 -31.6836 -19.5406</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">-541.3661283</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.456E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0886676,-1.107926,0.0192584,0.4375544,-5.2178515,3.5792969</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4779073 -0.0323909 1.0397039</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.14197863"
                        y3="1.47939327"
                        z3="-1.61869984">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021044 -0.000041441 -0.000001736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025210 -0.000081001 0.000189697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015731 -0.000043060 -0.000015695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012948 -0.000033595 -0.000034647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019746 0.000015697 -0.000059950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000144345 0.000106487 -0.000186026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026771 0.000027825 0.000027991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019015 -0.000011453 0.000003393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019474 -0.000011412 0.000027469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000109580 0.000030753 0.000065629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028965 -0.000003086 -0.000030717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015299 0.000006138 0.000054419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000041470 -0.000008041 -0.000023833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013606 0.000007709 -0.000058792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000020961 0.000021627 0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011254 0.000011128 0.000025074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004640 0.000010238 0.000021255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004759 0.000001847 0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003374 -0.000040941 0.000022185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000045579 0.000005326 0.000002645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005727 -0.000012900 -0.000039524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014585 0.000007483 -0.000018103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018121 0.000005626 0.000027503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000060511 -0.000007289 0.000003980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002577 0.000051323 0.000004304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015200 -0.000006098 0.000008996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008227 -0.000003300 -0.000026465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000018579 -0.000002503 0.000014528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000027978 -0.000003087 -0.000011471</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.23329555"
                        y3="0.27081444"
                        z3="0.31285298"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.98016185"
                        y3="-0.99127384"
                        z3="-0.19643812"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.67920219"
                        y3="-2.25575057"
                        z3="0.63712255"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29412874"
                        y3="0.14925802"
                        z3="0.19204524"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.68135988"
                        y3="1.54092138"
                        z3="-0.44798578"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44553046"
                        y3="-3.49220341"
                        z3="0.11943979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90556913"
                        y3="0.04793777"
                        z3="-1.08566747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11719435"
                        y3="0.12689026"
                        z3="1.34597672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52319392"
                        y3="2.86515589"
                        z3="0.28592731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30674858"
                        y3="-0.08060606"
                        z3="-1.20229244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52027343"
                        y3="-0.00361943"
                        z3="1.23095826"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.12001837"
                        y3="-0.10801701"
                        z3="-0.04478193"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.47178145"
                        y3="0.42327099"
                        z3="1.38576243"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.71757779"
                        y3="-1.1637757"
                        z3="-1.25692638"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.06978734"
                        y3="-0.78840422"
                        z3="-0.18347548"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94824261"
                        y3="-2.07124575"
                        z3="1.69811102"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.59085339"
                        y3="-2.4595705"
                        z3="0.62186897"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.22108058"
                        y3="-4.38909912"
                        z3="0.72532401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.53898825"
                        y3="-3.32642917"
                        z3="0.15117274"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.17164492"
                        y3="-3.71499615"
                        z3="-0.92889694"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.28198243"
                        y3="0.0789599"
                        z3="-1.98711221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65692588"
                        y3="0.20206411"
                        z3="2.33912142"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.28104812"
                        y3="2.93552395"
                        z3="1.09099533"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66174644"
                        y3="3.70949412"
                        z3="-0.40691384"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.53051429"
                        y3="2.92928124"
                        z3="0.76751618"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.76531735"
                        y3="-0.15577387"
                        z3="-2.1948079"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.14194608"
                        y3="-0.02570507"
                        z3="2.13326381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20728332"
                        y3="-0.20799742"
                        z3="-0.13636041"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229353</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.14198"
                        y3="1.47939"
                        z3="-1.6187"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.2333"
                        y3="0.27081"
                        z3="0.31285"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.98016"
                        y3="-0.99127"
                        z3="-0.19644"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6792"
                        y3="-2.25575"
                        z3="0.63712"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.29413"
                        y3="0.14926"
                        z3="0.19205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.68136"
                        y3="1.54092"
                        z3="-0.44799"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44553"
                        y3="-3.4922"
                        z3="0.11944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.90557"
                        y3="0.04794"
                        z3="-1.08567"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11719"
                        y3="0.12689"
                        z3="1.34598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52319"
                        y3="2.86516"
                        z3="0.28593"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30675"
                        y3="-0.08061"
                        z3="-1.20229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52027"
                        y3="-0.00362"
                        z3="1.23096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.12002"
                        y3="-0.10802"
                        z3="-0.04478"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.47178"
                        y3="0.42327"
                        z3="1.38576"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.71758"
                        y3="-1.16378"
                        z3="-1.25693"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.06979"
                        y3="-0.7884"
                        z3="-0.18348"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.94824"
                        y3="-2.07125"
                        z3="1.69811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.59085"
                        y3="-2.45957"
                        z3="0.62187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.22108"
                        y3="-4.3891"
                        z3="0.72532"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.53899"
                        y3="-3.32643"
                        z3="0.15117"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.17165"
                        y3="-3.7150"
                        z3="-0.9289"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.28198"
                        y3="0.07896"
                        z3="-1.98711"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65693"
                        y3="0.20206"
                        z3="2.33912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.28105"
                        y3="2.93552"
                        z3="1.09099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66175"
                        y3="3.70949"
                        z3="-0.40691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.53051"
                        y3="2.92928"
                        z3="0.76752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.76532"
                        y3="-0.15577"
                        z3="-2.19481"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.14195"
                        y3="-0.02571"
                        z3="2.13326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.20728"
                        y3="-0.2080"
                        z3="-0.13636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C12H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13647.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000229353-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000281 0.000061 0.105424 0.021466</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.064996e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">765.2971982627</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.141979"
                                 y3="1.479393"
                                 z3="-1.6187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.233296"
                                 y3="0.270814"
                                 z3="0.312853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.980162"
                                 y3="-0.991274"
                                 z3="-0.196438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.679202"
                                 y3="-2.255751"
                                 z3="0.637123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.294129"
                                 y3="0.149258"
                                 z3="0.192045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.68136"
                                 y3="1.540921"
                                 z3="-0.447986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.44553"
                                 y3="-3.492203"
                                 z3="0.11944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.905569"
                                 y3="0.047938"
                                 z3="-1.085667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.117194"
                                 y3="0.12689"
                                 z3="1.345977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.523194"
                                 y3="2.865156"
                                 z3="0.285927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.306749"
                                 y3="-0.080606"
                                 z3="-1.202292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.520273"
                                 y3="-0.003619"
                                 z3="1.230958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.120018"
                                 y3="-0.108017"
                                 z3="-0.044782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.471781"
                                 y3="0.423271"
                                 z3="1.385762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.717578"
                                 y3="-1.163776"
                                 z3="-1.256926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.069787"
                                 y3="-0.788404"
                                 z3="-0.183475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.948243"
                                 y3="-2.071246"
                                 z3="1.698111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.590853"
                                 y3="-2.45957"
                                 z3="0.621869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.221081"
                                 y3="-4.389099"
                                 z3="0.725324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.538988"
                                 y3="-3.326429"
                                 z3="0.151173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.171645"
                                 y3="-3.714996"
                                 z3="-0.928897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.281982"
                                 y3="0.07896"
                                 z3="-1.987112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.656926"
                                 y3="0.202064"
                                 z3="2.339121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.281048"
                                 y3="2.935524"
                                 z3="1.090995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.661746"
                                 y3="3.709494"
                                 z3="-0.406914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.530514"
                                 y3="2.929281"
                                 z3="0.767516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.765317"
                                 y3="-0.155774"
                                 z3="-2.194808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.141946"
                                 y3="-0.025705"
                                 z3="2.133264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.207283"
                                 y3="-0.207997"
                                 z3="-0.13636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.453011 0.000000 2.855383 1.552434 0.000000 4.387961 2.586023 1.544119 0.000000 3.314012 1.537009 2.573739 3.142642 0.000000 1.259574 1.546871 2.562142 3.948694 2.499784 0.000000 5.275419 3.958184 2.563395 1.544043 4.557548 5.122330 0.000000 3.408920 2.565205 3.193452 3.867303 1.420096 3.054151 5.021429 0.000000 4.608772 2.571549 3.636337 3.741562 1.417567 3.612436 5.224484 2.442112 0.000000 2.435331 2.610628 3.913253 5.135306 3.269186 1.522249 6.426075 3.964452 3.948855 0.000000 4.732671 3.866663 4.496517 4.899236 2.459198 4.370737 5.997510 1.411889 2.819888 5.055766 0.000000 5.661843 3.873953 4.823571 4.802117 2.461388 4.781023 6.169675 2.824301 1.413822 5.047037 2.443814 0.000000 5.717141 4.384377 5.178318 5.301912 2.847442 5.092622 6.515751 2.451846 2.449632 5.523454 1.414916 1.413544 0.000000 3.254436 1.109618 2.182372 2.789380 2.149065 2.157706 4.228794 3.449729 2.606188 2.678634 4.607516 4.017797 4.838733 0.000000 2.701359 2.181005 1.106048 2.186619 2.805448 2.823310 2.801048 2.894561 4.059169 4.318619 4.167907 5.049249 5.097672 3.092399 0.000000 2.839648 2.177380 1.108425 2.181792 3.512286 2.724601 2.791412 4.161355 4.550582 3.995096 5.517799 5.819388 6.228631 2.546426 1.766825 0.000000 4.862695 2.813420 2.180980 1.110009 3.496728 4.210072 2.181425 4.514931 3.788496 5.151989 5.520864 4.945801 5.707820 2.558748 3.099831 2.538486 0.000000 4.789736 2.821918 2.180757 1.107375 2.788176 4.282257 2.181420 3.382684 3.183007 5.416163 4.169308 4.010211 4.443511 3.109717 2.545282 3.096206 1.775275 0.000000 6.319803 4.781280 3.528867 2.202859 5.216067 6.069027 1.105394 5.722143 5.650084 7.300982 6.540647 6.478313 6.888256 4.914930 3.819102 3.809360 2.528477 2.528127 0.000000 5.308485 4.275806 2.829085 2.200296 5.174443 5.244127 1.106408 5.715786 5.918868 6.512857 6.822014 6.994401 7.398577 4.456210 3.158694 2.602635 2.549308 3.108778 1.787679 0.000000 5.240075 4.278916 2.826981 2.196432 4.719005 5.300596 1.106192 4.863486 5.545413 6.722699 5.774041 6.360298 6.464801 4.792985 2.611992 3.150754 3.106927 2.545559 1.786982 1.785263 0.000000 2.823566 2.760926 3.077208 4.022900 2.180324 2.891531 4.962871 1.096552 3.436475 4.023463 2.177403 3.920809 3.444133 3.817134 2.464915 3.903816 4.814370 3.743362 5.795359 5.546959 4.640496 0.000000 5.012962 2.771900 3.848032 3.794094 2.178152 3.876607 5.310351 3.437259 1.097193 4.007566 3.917068 2.177704 3.441797 2.342908 4.520547 4.607918 3.516495 3.404439 5.653852 5.902802 5.833019 4.344195 0.000000 3.079303 2.967148 4.143399 5.245718 3.899093 2.161714 6.502818 4.819807 4.416049 1.107894 5.950133 5.631237 6.302749 2.655789 4.757572 4.014228 5.054413 5.673084 7.333990 6.455829 6.951356 4.919738 4.202537 0.000000 2.583099 3.539231 4.716239 6.055945 4.106030 2.169051 7.263319 4.523141 4.861089 1.100969 5.544947 5.827445 6.129421 3.748204 4.947161 4.718431 6.158747 6.345278 8.196464 7.303404 7.460262 4.410882 5.021854 1.796189 0.000000 3.223821 2.787125 4.289690 5.312348 2.956304 2.174726 6.732217 3.714668 3.301962 1.105194 4.581444 4.257227 4.817820 2.747417 4.718114 4.601464 5.280268 5.391157 7.511224 6.968838 7.051067 4.046289 3.364174 1.780182 1.807679 0.000000 5.204539 4.739119 5.216427 5.673049 3.449186 5.069822 6.606090 2.174938 3.915784 5.802705 1.095912 3.437887 2.179611 5.577524 4.689567 6.204363 6.406364 4.950255 7.163266 7.436460 6.216445 2.503036 5.012970 6.768931 6.142943 5.399577 0.000000 6.653001 4.748111 5.709275 5.518606 3.450943 5.690470 6.876917 3.920245 2.177780 5.790791 3.438968 1.095957 2.179711 4.695404 6.033537 6.673426 5.503056 4.705508 7.055747 7.710924 7.156951 5.016757 2.503913 6.266105 6.593912 4.907563 4.346375 0.000000 6.734816 5.480050 6.237115 6.280309 3.943128 6.150768 7.423703 3.444997 3.443562 6.516208 2.182766 2.181131 1.095686 5.913300 6.105175 7.300331 6.687861 5.354120 7.716734 8.355358 7.322423 4.349209 4.347550 7.313451 7.061546 5.753801 2.513802 2.513835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.323015"
                                 y3="2.286195"
                                 z3="1.178721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.759542"
                                 y3="0.556612"
                                 z3="-0.466972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.884954"
                                 y3="-0.317241"
                                 z3="0.149373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.961212"
                                 y3="-1.733252"
                                 z3="-0.461692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.64634"
                                 y3="-0.000106"
                                 z3="-0.19137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.818047"
                                 y3="2.010414"
                                 z3="0.05824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.097398"
                                 y3="-2.575759"
                                 z3="0.157444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.141474"
                                 y3="-0.068665"
                                 z3="1.137846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.468148"
                                 y3="-0.461627"
                                 z3="-1.250202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.222287"
                                 y3="3.083686"
                                 z3="-0.841982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.425575"
                                 y3="-0.594394"
                                 z3="1.39885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.753501"
                                 y3="-0.990042"
                                 z3="-0.990324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.236657"
                                 y3="-1.058275"
                                 z3="0.33633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.893352"
                                 y3="0.594134"
                                 z3="-1.567853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.73405"
                                 y3="-0.382933"
                                 z3="1.243107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.854502"
                                 y3="0.201053"
                                 z3="0.00811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.114457"
                                 y3="-1.654421"
                                 z3="-1.558243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.993267"
                                 y3="-2.251669"
                                 z3="-0.318151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.140465"
                                 y3="-3.585889"
                                 z3="-0.28941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.081432"
                                 y3="-2.09423"
                                 z3="0.002702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.951035"
                                 y3="-2.694087"
                                 z3="1.247506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.522122"
                                 y3="0.298716"
                                 z3="1.964805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.096391"
                                 y3="-0.416239"
                                 z3="-2.281497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.885685"
                                 y3="3.245869"
                                 z3="-1.714352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.117828"
                                 y3="4.032882"
                                 z3="-0.294034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.759577"
                                 y3="2.763379"
                                 z3="-1.235431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.795747"
                                 y3="-0.639366"
                                 z3="2.429371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.373875"
                                 y3="-1.3486"
                                 z3="-1.819597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.232954"
                                 y3="-1.466263"
                                 z3="0.539959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8302345 0.6199544 0.4410910</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5779 LenP2D= 19687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 162 RedAO= T EigKep= 9.47D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.068846983034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.171792084337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102945101304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.258989051922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087196967584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.636454331028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.622534720894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.308018316668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671563985641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363979966656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055961649988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.365814074352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001834107695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.365983310190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169235838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366003895975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020585784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366006272170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002376195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366139978448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133706278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140088952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140066678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140149370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140155918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140156238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140156295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.366140156290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-541.366140156</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.384710843270e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.788964153842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.438297310963e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431054.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99556 IEndB=       99556 NGot=   402653184 MDV=   315387423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387423 LenY=   315360738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</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= 402652728 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=89339997.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 2.16D+02 7.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 4.78D+01 1.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 1.53D-01 4.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 2.82D-05 6.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 5.15D-09 7.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 3.45D-13 8.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 2.61D-16 1.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 126.69 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">145.272 16.917 111.751 1.497 1.765 123.036</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.270 50.208 163.291 9.882 14.877 262.404</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1289.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 16:03:32 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.75618 -9.99058 -9.92251 -9.91698 -9.91114 -9.91002 -9.90991 -9.90957 -9.90629 -9.89930 -9.89084 -9.88828 -9.87848 -0.95189 -0.78460 -0.73577 -0.69369 -0.67784 -0.67406 -0.64316 -0.58296 -0.55136 -0.53811 -0.51463 -0.47806 -0.45614 -0.42799 -0.41591 -0.40301 -0.40012 -0.39468 -0.38443 -0.37573 -0.36692 -0.35776 -0.35018 -0.33396 -0.32481 -0.31908 -0.31251 -0.30599 -0.29560 -0.28765 -0.28340 -0.27720 -0.23047 -0.22777 -0.19674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.06860 -0.04334 -0.03464 0.07954 0.08954 0.09077 0.09257 0.10792 0.11465 0.11612 0.12817 0.13632 0.13833 0.14464 0.14611 0.16021 0.16242 0.16965 0.17507 0.18442 0.19245 0.19779 0.20988 0.21272 0.21637 0.22322 0.23328 0.24091 0.24371 0.25639 0.26456 0.27306 0.27828 0.28609 0.29643 0.30768 0.31386 0.32081 0.33643 0.34565 0.34878 0.35559 0.36599 0.37763 0.38444 0.38949 0.39316 0.40638 0.40913 0.42695 0.43338 0.44498 0.45505 0.47238 0.48397 0.49338 0.49626 0.50890 0.53510 0.54648 0.56385 0.58252 0.60932 0.61631 0.63052 0.64365 0.65780 0.69109 0.72601 0.75351 0.77838 0.81013 0.85491 0.87554 0.89539 0.91187 0.92233 0.93767 0.96312 0.97654 0.99972 1.02610 1.04080 1.04752 1.07182 1.08572 1.08895 1.09802 1.10958 1.12744 1.14888 1.18682 1.18878 1.20114 1.24595 1.28421 1.34464 1.37211 1.43724 1.51070 1.68254 22.30865 22.46699 22.53555 22.55553 22.55669 22.61822 22.62606 22.65431 22.67260 22.68577 22.69577 22.77633 41.54396</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.207944 -0.301382 -0.386898 -0.352549 0.486974 0.187580 -0.695474 -0.387075 -0.446655 -0.789416 -0.233644 -0.221906 -0.245299 0.205414 0.221775 0.203799 0.184977 0.220187 0.215415 0.209102 0.214062 0.259314 0.233713 0.237910 0.254112 0.251163 0.226738 0.226336 0.229672</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.207944 -0.095968 0.038676 0.052615 0.486974 0.187580 -0.056895 -0.127761 -0.212943 -0.046231 -0.006907 0.004430 -0.015628</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.86450149e-01 -3.47466617e-01 -9.76207879e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45271934e+02 1.69170651e+01 1.11750783e+02 1.49746385e+00 1.76520847e+00 1.23036299e+02</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">-10.7607 -0.0009 -0.0008 -0.0007 1.4813 11.0680 29.3541 37.2625 57.3925</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        y3="-1.163776"
                        z3="-1.256926"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.069787"
                        y3="-0.788404"
                        z3="-0.183475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.948243"
                        y3="-2.071246"
                        z3="1.698111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.590853"
                        y3="-2.45957"
                        z3="0.621869"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.221081"
                        y3="-4.389099"
                        z3="0.725324"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.538988"
                        y3="-3.326429"
                        z3="0.151173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.171645"
                        y3="-3.714996"
                        z3="-0.928897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.281982"
                        y3="0.07896"
                        z3="-1.987112"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.656926"
                        y3="0.202064"
                        z3="2.339121"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.281048"
                        y3="2.935524"
                        z3="1.090995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.661746"
                        y3="3.709494"
                        z3="-0.406914"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.530514"
                        y3="2.929281"
                        z3="0.767516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.765317"
                        y3="-0.155774"
                        z3="-2.194808"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.141946"
                        y3="-0.025705"
                        z3="2.133264"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.207283"
                        y3="-0.207997"
                        z3="-0.13636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,10,4,13,11,12,3,8,9,6,5,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s2;s4;s5;s5;s6;s8;s9;s11s12;s2;s3;s3;s4;s4;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
