<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.09835"
                        y3="-1.44999"
                        z3="-0.00746"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.65446"
                        y3="-0.22665"
                        z3="1.88232"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.09054"
                        y3="-0.28824"
                        z3="0.6457"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.52832"
                        y3="1.00071"
                        z3="0.27272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.25091"
                        y3="-0.32625"
                        z3="-0.13175"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.11803"
                        y3="1.0146"
                        z3="-0.31836"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61845"
                        y3="-0.21777"
                        z3="0.26782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.02787"
                        y3="-0.42169"
                        z3="-0.36004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68366"
                        y3="-0.04779"
                        z3="0.44667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.53448"
                        y3="2.10025"
                        z3="-0.10053"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45532"
                        y3="-1.48157"
                        z3="0.49827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.90421"
                        y3="1.48277"
                        z3="0.26039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.69584"
                        y3="2.26402"
                        z3="0.0369"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.81999"
                        y3="0.8793"
                        z3="-0.23601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.10882"
                        y3="2.16856"
                        z3="-0.55327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.33652"
                        y3="-0.54824"
                        z3="-1.64469"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.72404"
                        y3="-1.56151"
                        z3="0.42737"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9148"
                        y3="-0.78979"
                        z3="-1.8469"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.21542"
                        y3="-1.66301"
                        z3="0.12411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.74505"
                        y3="-0.86551"
                        z3="-0.11603"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12647"
                        y3="0.8850"
                        z3="0.07384"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.92124"
                        y3="-0.33642"
                        z3="0.32311"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.6360"
                        y3="-1.53867"
                        z3="-0.56762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.44019"
                        y3="1.01353"
                        z3="1.39377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.17757"
                        y3="0.92202"
                        z3="-1.42962"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6993"
                        y3="-0.12458"
                        z3="1.37502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3502"
                        y3="3.03114"
                        z3="0.45855"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.47976"
                        y3="2.35939"
                        z3="-1.17069"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.79455"
                        y3="-2.47855"
                        z3="0.16896"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.43769"
                        y3="-1.42861"
                        z3="1.59995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66005"
                        y3="1.68734"
                        z3="-0.51313"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.29351"
                        y3="1.9011"
                        z3="1.20903"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.18969"
                        y3="3.17043"
                        z3="-0.34632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.75156"
                        y3="2.39456"
                        z3="1.13543"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.06219"
                        y3="2.26967"
                        z3="-1.66068"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.70539"
                        y3="3.03967"
                        z3="-0.20901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.77635"
                        y3="0.30814"
                        z3="-2.16488"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.93922"
                        y3="-1.4304"
                        z3="-1.88947"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.33424"
                        y3="-0.7228"
                        z3="-2.06346"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.58174"
                        y3="-1.40563"
                        z3="1.51567"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.21477"
                        y3="-2.51977"
                        z3="0.19721"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.47414"
                        y3="0.01909"
                        z3="-2.43847"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.2656"
                        y3="-1.6702"
                        z3="-1.96723"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.89177"
                        y3="-1.0284"
                        z3="-2.2794"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.69134"
                        y3="-2.43878"
                        z3="0.75834"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.38737"
                        y3="-2.00011"
                        z3="-0.91938"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.70135"
                        y3="1.80879"
                        z3="0.1616"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.86974"
                        y3="-1.14516"
                        z3="2.13439"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.40124"
                        y3="-2.11596"
                        z3="-0.95631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/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-21218.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=000195014.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">000195014</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 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 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 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="49">0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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="52">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 11 9 48 22 5 6 10 24 9 11 16 7 13 25 8 26 14 17 18 12 20 12 27 28 29 30 31 32 15 33 34 15 21 35 36 37 38 39 19 40 41 42 43 44 22 45 46 23 22 47 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4519 1.4485 1.447 0.9765 1.2139 1.5641 1.5292 1.5364 1.1246 1.57 1.5377 1.5315 1.5507 1.5329 1.1167 1.5564 1.1141 1.5282 1.5504 1.5359 1.5575 1.4532 1.5452 1.1014 1.1024 1.1034 1.1031 1.1007 1.1075 1.5342 1.1066 1.1077 1.5062 1.3427 1.113 1.1105 1.0943 1.0961 1.1002 1.5253 1.1086 1.1093 1.0947 1.1005 1.0947 1.5158 1.1093 1.11 1.2045 1.4784 1.0916 1.0344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 9 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 7 7 13 1 1 1 6 6 8 7 7 7 14 14 17 2 2 2 5 5 12 4 4 4 12 12 27 1 1 1 5 5 29 9 9 9 10 10 31 6 6 6 15 15 33 8 8 15 13 13 13 14 14 35 5 5 5 37 37 38 8 8 8 19 19 40 8 8 8 42 42 43 17 17 17 22 22 45 14 14 22 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">11 48 6 10 24 10 24 24 9 11 16 11 16 16 7 13 25 13 25 25 6 8 26 8 26 26 14 17 18 17 18 18 5 12 20 12 20 20 12 27 28 27 28 28 5 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 15 21 21 14 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 22 47 47 19 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">114.5079 111.5873 109.4995 103.9914 107.6772 120.2341 108.236 106.5787 100.1278 107.0028 113.8433 117.03 109.7948 108.9508 106.5391 114.0469 109.5558 107.9381 109.6086 109.0573 111.6126 105.035 107.173 112.4405 110.1002 110.2534 108.9728 107.3414 110.8098 110.6033 108.7087 110.3957 108.9772 104.0623 109.2293 105.0374 115.0913 113.7791 103.755 111.8372 111.8098 111.5615 111.3867 106.6045 108.9813 101.7427 109.4313 113.422 112.4193 110.2649 107.1636 111.342 108.5734 111.7344 111.1452 106.8803 110.4332 110.1525 110.6475 109.8153 110.0294 105.659 117.8311 121.7818 120.291 114.0219 109.7855 109.0678 107.886 110.64 105.0511 112.2494 111.5926 110.3709 107.6188 108.0231 106.7522 112.7671 109.7285 108.8781 109.2719 110.4957 105.4391 112.0654 109.9387 111.6534 107.132 107.8655 107.993 111.7742 110.6315 111.0138 109.7064 108.4857 104.9896 123.9504 122.3147 113.7347 121.2076 121.9946 116.7817</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">9 20 9 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">20 23 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">23 49 23 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9088</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9802</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0603</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.926</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="170">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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="170">11 11 11 7 7 7 48 48 48 6 6 6 10 10 10 24 24 24 5 5 5 10 10 10 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 6 6 6 26 26 26 7 7 17 17 18 18 7 7 7 14 14 14 18 18 18 7 7 7 14 14 14 17 17 17 2 2 2 5 5 5 20 20 20 4 4 4 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 8 8 8 21 21 21 8 8 15 15 8 8 8 40 40 40 41 41 41 17 17 45 45 46 46 14 14 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="170">7 7 7 11 11 11 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="170">6 8 26 5 29 30 5 12 20 9 11 16 9 11 16 9 11 16 7 13 25 7 13 25 7 13 25 12 27 28 12 27 28 12 27 28 2 12 20 2 12 20 2 12 20 1 29 30 1 29 30 1 29 30 37 38 39 37 38 39 37 38 39 1 8 26 1 8 26 1 8 26 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 15 21 15 21 15 21 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 22 47 22 47 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 19 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="170">57.9893 -179.8998 -62.6302 -59.2871 -179.3429 64.0121 90.6394 -157.7082 -35.8648 174.5177 -62.9773 57.4491 44.8199 167.3249 -72.2487 -68.0126 54.4924 174.9187 59.9818 178.9498 -58.5073 -179.8031 -60.8351 61.7078 -57.137 61.831 -175.626 -37.7126 -158.0899 82.4415 -160.627 78.9958 -40.4728 75.9088 -44.4685 -163.9371 76.4442 -34.56 -160.4907 -38.6815 -149.6857 84.3835 -163.5085 85.4873 -40.4435 59.7099 172.2637 -61.7886 170.9599 -76.4864 49.4613 -63.7899 48.7638 174.7115 53.093 173.9987 -67.4708 -58.2158 62.6899 -178.7795 172.4191 -66.6752 51.8553 -56.2925 -174.0356 62.6 -179.1753 63.0815 -60.2828 62.1619 -55.5812 -178.9456 -177.9332 60.5959 -55.8619 -59.7625 178.7667 62.3089 59.2516 -62.2192 -178.677 -174.754 65.4321 -55.182 -53.1824 -172.9962 66.3897 70.0964 -49.7175 -170.3316 43.5066 -140.0495 161.2797 -22.2763 -77.3613 99.0827 167.4193 45.3622 -69.5683 48.6513 -73.4059 171.6636 -71.7049 166.2379 51.3074 -64.2176 54.806 174.645 55.5128 174.5363 -65.6247 176.9988 -63.9776 55.8614 -101.9266 135.6089 18.2106 12.556 -109.9085 132.6932 139.2973 16.8328 -100.5655 15.2956 137.5155 -103.1868 135.8593 -101.9208 17.3769 -105.1452 17.0747 136.3724 50.8574 -70.3188 175.0776 172.5278 51.3516 -63.252 -71.5771 167.2467 52.6431 -43.7757 78.4497 -167.1478 139.725 -98.0496 16.3529 0.0234 -179.8035 176.3814 -3.4455 -53.3459 -175.9197 67.9325 68.9682 -53.6056 -169.7535 -175.4518 61.9744 -54.1734 -150.919 30.5103 -27.8187 153.6106 86.3502 -92.2206 177.4353 -4.006 -2.7244 175.8342</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="170">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">294</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 16149 LenP2D= 51615.</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= 282 RedAO= T EigKep= 7.28D-04 NBF= 282</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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 9 out of a maximum of 294</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="327">2.79188 2.79371 2.83106 1.87464 2.39971 2.95098 2.90957 2.92366 2.10181 2.98240 2.91745 2.92790 2.93714 2.91819 2.09484 2.95142 2.11441 2.90895 2.94559 2.95043 2.96510 2.77903 2.95747 2.08551 2.09048 2.08623 2.09979 2.08379 2.08373 2.93155 2.09056 2.09619 2.87343 2.59208 2.09999 2.08834 2.08634 2.08769 2.08379 2.91398 2.09556 2.08604 2.08702 2.08413 2.08626 2.88763 2.08692 2.09645 2.32900 2.79440 2.07514 2.03028 1.96748 1.89432 1.95064 1.81503 1.84727 2.09851 1.87438 1.86195 1.73787 1.87890 1.98120 2.03282 1.92424 1.90586 1.87053 1.98617 1.91133 1.89221 1.90804 1.89440 1.96171 1.86361 1.88490 2.00581 1.86207 1.88133 1.88718 1.88689 1.92816 1.92789 1.91112 1.92225 1.92515 1.82956 1.89510 1.80398 2.00216 1.99931 1.81377 1.95865 1.93563 1.94775 1.93495 1.87421 1.90895 1.82566 1.90931 1.97144 1.92686 1.91850 1.86301 1.92873 1.87180 1.95597 1.96026 1.88265 1.93105 1.92380 1.91342 1.91130 1.91610 1.86710 2.04980 2.12808 2.10466 1.97298 1.88320 1.93261 1.89482 1.91727 1.85870 1.96419 1.92347 1.92103 1.87891 1.89445 1.87931 1.97824 1.89163 1.90065 1.89419 1.93254 1.86262 1.95824 1.90823 1.93141 1.88838 1.87492 1.90128 1.95001 1.94772 1.93217 1.89541 1.87812 1.85659 2.16573 2.10266 2.01401 2.13119 2.11883 2.03249 3.16936 3.14093 3.18315 3.12062 1.02393 -3.04456 -1.02538 -1.05196 3.11495 1.06049 1.49928 -2.85255 -0.70841 3.11117 -1.04491 1.06666 0.82184 2.94895 -1.22267 -1.13684 0.99027 3.10184 0.98474 3.07647 -1.08321 3.11894 -1.07252 1.05098 -1.03395 1.05778 -3.10190 -0.59893 -2.70599 1.48104 -2.79774 1.37839 -0.71776 1.34911 -0.75795 -2.85411 1.22834 -0.71963 -2.90849 -0.78422 -2.73219 1.36214 -2.96795 1.36727 -0.82159 1.03350 3.05897 -1.06827 2.96553 -1.29219 0.86377 -1.12465 0.90082 3.05677 0.87198 2.96942 -1.24355 -1.06049 1.03695 3.10717 2.96833 -1.21742 0.85280 -0.95545 -3.09167 1.10738 -3.10629 1.04067 -1.04346 1.11465 -1.02158 -3.10571 -3.08210 1.08447 -0.96634 -1.00268 -3.11929 1.11308 1.06821 -1.04840 -3.09921 -3.09057 1.10507 -0.99947 -0.90234 -2.98989 1.18876 1.17105 -0.91650 -3.02103 0.79336 -2.38665 2.85487 -0.32514 -1.30843 1.79475 2.88198 0.77813 -1.24183 0.82029 -1.28355 2.97967 -1.29299 2.88635 0.86639 -1.13231 0.96278 3.05699 0.94431 3.03941 -1.14957 3.06760 -1.12049 0.97372 -1.64635 2.50576 0.45796 0.37092 -1.76016 2.47522 2.56162 0.43054 -1.61727 0.13408 2.24790 -1.91261 2.24845 -1.92091 0.20176 -1.94636 0.16747 2.29013 0.92035 -1.17517 3.08019 3.04434 0.94882 -1.07901 -1.19382 2.99384 0.96601 -0.83826 1.25060 -3.00651 2.34121 -1.85312 0.17296 -0.06155 3.12472 3.04043 -0.05648 -0.94180 -3.06768 1.15116 1.16060 -0.96528 -3.02963 -3.08363 1.07368 -0.99068 -2.63838 0.54212 -0.48264 2.69787 1.52038 -1.58231 3.13124 -0.04897 -0.05298 3.05000</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">0.000289 0.000049 0.008563 0.001706</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">-3.772875e-06</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="52">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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 11 9 48 22 5 6 10 24 9 11 16 7 13 25 8 26 14 17 18 12 20 12 27 28 29 30 31 32 15 33 34 15 21 35 36 37 38 39 19 40 41 42 43 44 22 45 46 23 22 47 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4775 1.4783 1.498 0.9919 1.2698 1.5616 1.5397 1.5472 1.1121 1.5784 1.5439 1.5494 1.5543 1.5444 1.1084 1.5615 1.1188 1.5394 1.5588 1.5612 1.5689 1.4706 1.565 1.1037 1.1062 1.104 1.1112 1.1028 1.1026 1.5513 1.1063 1.1093 1.5206 1.3717 1.1113 1.1051 1.1041 1.1048 1.1027 1.542 1.1089 1.104 1.1045 1.1029 1.104 1.5282 1.1044 1.1094 1.2325 1.4789 1.0981 1.0745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">7 9 5 5 5 6 6 10 4 4 4 9 9 11 4 4 4 7 7 13 1 1 1 6 6 8 7 7 7 14 14 17 2 2 2 5 5 12 4 4 4 12 12 27 1 1 1 5 5 29 9 9 9 10 10 31 6 6 6 15 15 33 8 8 15 13 13 13 14 14 35 5 5 5 37 37 38 8 8 8 19 19 40 8 8 8 42 42 43 17 17 17 22 22 45 14 14 22 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">11 48 6 10 24 10 24 24 9 11 16 11 16 16 7 13 25 13 25 25 6 8 26 8 26 26 14 17 18 17 18 18 5 12 20 12 20 20 12 27 28 27 28 28 5 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 15 21 21 14 35 36 35 36 36 37 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44 22 45 46 45 46 46 22 47 47 19 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">112.7227 108.5029 111.7547 104.0063 105.8178 120.2331 107.391 106.7046 99.5859 107.6516 113.4812 116.4849 110.2698 109.1864 107.1629 113.819 109.518 108.434 109.2902 108.5374 112.4181 106.747 108.0521 114.8926 106.6992 107.7727 108.1202 108.1093 110.4346 110.4827 109.51 110.1517 110.311 104.7865 108.5827 103.3853 114.7311 114.5371 103.9217 112.2178 110.9224 111.5881 110.8681 107.3763 109.3641 104.5711 109.4191 112.9618 110.4129 109.92 106.7539 110.4977 107.265 112.0644 112.3119 107.8565 110.6356 110.2441 109.6339 109.5143 109.7733 106.9674 117.4374 121.9286 120.5942 113.0429 107.8984 110.7274 108.5718 109.8636 106.4805 112.5416 110.1901 110.0914 107.6627 108.5357 107.6647 113.3395 108.3949 108.9019 108.5203 110.7365 106.7084 112.2022 109.3386 110.6517 108.1848 107.4385 108.9352 111.7305 111.6005 110.6952 108.5888 107.6379 106.3584 124.0894 120.4784 115.3878 122.1083 121.4006 116.4393</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">9 20 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">20 23 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">23 49 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5938</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9345</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.3997</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="169">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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">11 11 11 7 7 7 48 48 48 6 6 6 10 10 10 24 24 24 5 5 5 10 10 10 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 6 6 6 26 26 26 7 7 17 17 18 18 7 7 7 14 14 14 18 18 18 7 7 7 14 14 14 17 17 17 2 2 2 5 5 5 20 20 20 4 4 4 27 27 27 28 28 28 6 6 6 33 33 33 34 34 34 8 8 8 21 21 21 8 8 15 15 8 8 8 40 40 40 41 41 41 17 17 45 45 46 46 14 14 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="169">7 7 7 11 11 11 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="169">6 8 26 5 29 30 5 12 20 9 11 16 9 11 16 9 11 16 7 13 25 7 13 25 7 13 25 12 27 28 12 27 28 12 27 28 2 12 20 2 12 20 2 12 20 1 29 30 1 29 30 1 29 30 37 38 39 37 38 39 37 38 39 1 8 26 1 8 26 1 8 26 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 15 21 15 21 15 21 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 14 35 36 14 35 36 14 35 36 13 35 36 13 35 36 22 47 22 47 22 45 46 22 45 46 22 45 46 3 21 3 21 3 21 3 19 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="169">58.6542 -174.5021 -58.8225 -60.2678 178.4932 60.7893 85.9883 -163.3408 -40.5295 178.2033 -59.9017 61.046 47.0341 168.9291 -70.1232 -65.2112 56.6837 177.6314 56.425 176.2994 -62.0193 178.7132 -61.4125 60.2688 -59.203 60.6714 -177.6474 -34.3267 -155.0381 84.8608 -160.3066 78.982 -41.1191 77.276 -43.4355 -163.5365 70.4374 -41.1435 -166.5654 -44.886 -156.4669 78.1113 -170.0155 78.4036 -47.0183 59.2447 175.2542 -61.2073 169.9642 -74.0263 49.5122 -64.3596 51.6498 175.1884 49.9877 170.1632 -71.2317 -60.7435 59.432 178.0371 170.0681 -69.7564 48.8487 -54.7317 -177.0793 63.5454 -177.994 59.6584 -59.7169 63.8604 -58.4873 -177.8625 -176.5831 62.1296 -55.3746 -57.4296 -178.7169 63.779 61.1934 -60.0939 -177.598 -177.1241 63.2464 -57.3275 -51.767 -171.3966 68.0295 67.0093 -52.6203 -173.1942 45.5251 -136.757 163.6478 -18.6343 -74.8515 102.8665 165.0862 44.5508 -71.1787 46.9569 -73.5785 170.6919 -74.1634 165.3012 49.5716 -64.8665 55.1645 175.1508 54.0888 174.1198 -65.8938 175.7888 -64.1803 55.8061 -94.4273 143.4754 26.1532 21.1572 -100.9401 141.7377 146.7039 24.6066 -92.7156 7.745 128.8504 -109.5499 128.879 -110.0156 11.5841 -111.4796 9.6258 131.2255 52.6911 -67.3807 176.4541 174.409 54.3372 -61.828 -68.435 171.4932 55.328 -48.0413 71.6443 -172.2779 134.2087 -106.1057 9.9721 -3.4216 179.1159 174.2254 -3.2371 -53.9675 -175.7629 65.9827 66.4968 -55.2985 -173.5529 -176.6933 61.5114 -56.743 -151.4156 31.1661 -27.9007 154.6809 86.8541 -90.5642 179.6009 -2.9611 -2.8196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.098345"
                                 y3="-1.449985"
                                 z3="-0.007458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.654461"
                                 y3="-0.226646"
                                 z3="1.882323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.090544"
                                 y3="-0.288244"
                                 z3="0.645696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.528321"
                                 y3="1.000709"
                                 z3="0.272721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.25091"
                                 y3="-0.326251"
                                 z3="-0.131752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.118033"
                                 y3="1.014601"
                                 z3="-0.318358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.618453"
                                 y3="-0.217771"
                                 z3="0.267815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.027869"
                                 y3="-0.421686"
                                 z3="-0.360042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.683655"
                                 y3="-0.047789"
                                 z3="0.446674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.534479"
                                 y3="2.100253"
                                 z3="-0.100528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.455318"
                                 y3="-1.481566"
                                 z3="0.498273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.904206"
                                 y3="1.48277"
                                 z3="0.260389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.69584"
                                 y3="2.264023"
                                 z3="0.036899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.819992"
                                 y3="0.879296"
                                 z3="-0.236014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.108817"
                                 y3="2.168555"
                                 z3="-0.553271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.336515"
                                 y3="-0.548236"
                                 z3="-1.644692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.724037"
                                 y3="-1.561506"
                                 z3="0.427366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.914802"
                                 y3="-0.789794"
                                 z3="-1.846904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.215416"
                                 y3="-1.663013"
                                 z3="0.124108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.745049"
                                 y3="-0.86551"
                                 z3="-0.116033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.126469"
                                 y3="0.884998"
                                 z3="0.073838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.921238"
                                 y3="-0.336419"
                                 z3="0.323109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.636003"
                                 y3="-1.538669"
                                 z3="-0.567618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.177567"
                                 y3="0.922022"
                                 z3="-1.429619">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.699304"
                                 y3="-0.124578"
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                                 y3="3.031145"
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                                 x3="1.437688"
                                 y3="-1.428607"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="4.660052"
                                 y3="1.687344"
                                 z3="-0.513126">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="4.293514"
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                           <atom elementType="H"
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                                 x3="-2.705394"
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                           </atom>
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                                 id="a44"
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                                 id="a45"
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.38737"
                                 y3="-2.000105"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.70135"
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                                 z3="0.161599">
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                           </atom>
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                                 id="a48"
                                 x3="3.869738"
                                 y3="-1.14516"
                                 z3="2.134393">
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                           </atom>
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                                 id="a49"
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                                 y3="-2.115961"
                                 z3="-0.956313">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/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">0.6947520 0.1420161 0.1309070</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="282">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">332.5152 -0.8221 24.8783 8.8677 -35.2206 -57.5479 -1.4388 -9.6591 11.1409 -5.5360</array>
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                  </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>
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                                 y3="0.999379"
                                 z3="-1.4974">
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                                 id="a26"
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                                 y3="-0.151837"
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                                 y3="3.04412"
                                 z3="0.436599">
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                                 x3="2.475865"
                                 y3="2.402824"
                                 z3="-1.220863">
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                                 y3="-2.477318"
                                 z3="0.097012">
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                                 z3="-0.178559">
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                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 4.305626 0.000000 6.454350 9.724505 0.000000 2.885312 2.908288 7.801016 0.000000 2.466322 2.525253 8.486709 1.561572 0.000000 2.519967 4.328780 6.513791 1.539738 2.567414 0.000000 1.477476 4.575928 5.563117 2.489774 2.927184 1.554276 0.000000 2.439408 6.131107 4.285995 3.929349 4.368758 2.626240 1.561486 0.000000 3.913848 1.498010 9.815197 2.398081 1.578410 3.827946 4.325673 5.841822 0.000000 4.345255 3.232642 9.062004 1.547242 2.449901 2.676540 3.959308 5.280489 2.515201 0.000000 1.478319 2.983168 7.713342 2.506870 1.543938 2.976845 2.460839 3.794260 2.654941 3.812312 0.000000 4.854214 2.430081 10.243033 2.451159 2.469727 3.894479 4.876488 6.336352 1.568945 1.564956 3.876167 0.000000 3.847526 5.246179 6.059228 2.583900 3.963457 1.544375 2.513748 3.057057 4.976526 3.260973 4.371005 4.713671 0.000000 3.789177 6.826737 3.659517 4.402633 5.274438 2.972438 2.510599 1.539382 6.628297 5.535033 4.967885 6.823581 2.562279 0.000000 4.324125 6.635114 4.910250 3.941342 5.108255 2.545630 2.940525 2.615153 6.323716 4.713098 5.251102 6.170901 1.551285 1.520585 0.000000 2.964567 3.879731 9.000743 2.601402 1.549411 3.107626 3.601992 4.718968 2.566431 3.056542 2.521264 3.113323 4.563519 5.703885 5.476630 0.000000 2.901570 6.673830 3.689190 5.005320 5.212386 3.950303 2.526121 1.558809 6.609182 6.481838 4.210747 7.356670 4.387717 2.545376 3.936313 5.700381 0.000000 2.884380 6.876892 5.044850 4.520284 4.697617 3.194763 2.564714 1.561180 6.268137 5.696200 4.293883 6.725725 3.840859 2.532235 3.251806 4.521935 2.558113 0.000000 4.398551 8.180734 2.451692 6.385776 6.700840 5.174053 3.913791 2.590811 8.121178 7.800582 5.746590 8.789485 5.311245 2.938088 4.452331 7.086812 1.542017 3.217289 0.000000 4.692781 2.410544 10.940328 3.765156 2.568308 5.074029 5.432984 6.877004 1.470591 3.782521 3.352648 2.557453 6.342178 7.832635 7.613842 2.950379 7.535019 7.111949 9.061739 0.000000 4.887683 7.933314 2.399284 5.675591 6.553093 4.306479 3.693233 2.546531 7.874412 6.811092 6.097127 8.099314 3.710594 1.371723 2.513360 7.039729 2.857215 3.470849 2.556404 9.088632 0.000000 5.222536 8.609314 1.269831 6.613107 7.254131 5.307980 4.329194 3.016806 8.617724 7.900990 6.510657 9.062519 4.992682 2.518505 3.905280 7.733416 2.541299 3.835788 1.528208 9.724657 1.478911 0.000000 5.560877 3.458439 11.934009 4.963250 3.661518 6.203935 6.471849 7.853196 2.702268 4.950154 4.241022 3.661950 7.525994 8.906761 8.748930 3.742580 8.422519 7.970943 9.942164 1.232510 10.158001 10.714509 0.000000 3.175096 2.464488 7.671075 1.112102 2.149887 2.152016 2.674023 4.161904 2.587898 2.149397 2.649986 2.786057 2.807613 4.539202 4.206759 3.516194 5.006570 5.069817 6.393695 4.026699 5.669510 6.552352 5.240666 0.000000 2.805482 4.980387 6.876513 2.177121 2.822681 1.108436 2.186934 2.862914 4.172195 2.953762 3.393065 4.154967 2.168455 3.292242 2.777109 2.760954 4.314582 2.845568 5.436739 5.236876 4.661448 5.649582 6.275826 3.076045 0.000000 2.111669 4.305801 5.439098 2.708790 3.299806 2.160293 1.118809 2.180938 4.431583 4.184134 2.688138 5.018185 2.701949 2.780420 3.270993 4.330442 2.667184 3.516191 4.031155 5.627062 3.722014 4.304720 6.703492 2.410947 3.083818 0.000000 5.088492 3.679829 9.129676 2.214396 3.410873 3.130658 4.447563 5.697564 3.334404 1.103697 4.623869 2.222217 3.195917 5.679415 4.700564 4.145698 6.900495 6.277062 8.138123 4.650124 6.855669 8.044167 5.824258 2.411581 3.568857 4.484291 0.000000 4.655941 4.195565 9.270069 2.200027 2.909692 2.855080 4.285004 5.413549 3.205780 1.106224 4.330874 2.214990 3.424228 5.635795 4.686742 2.944676 6.756612 5.547166 7.996602 4.245790 6.953463 8.092082 5.306617 3.070770 2.714547 4.744754 1.780768 0.000000 2.055586 3.482140 8.348284 3.500844 2.220918 3.965830 3.365120 4.491572 3.068120 4.656041 1.104000 4.468352 5.415353 5.814334 6.204259 2.738284 4.709098 4.764513 6.205213 3.270722 6.901729 7.157926 3.871307 3.699654 4.199778 3.656917 5.550954 5.087279 0.000000 2.124244 2.579706 7.629840 2.755015 2.194350 3.356546 2.722214 4.098218 2.848726 4.071813 1.111171 4.077566 4.504888 5.122704 5.460349 3.495710 4.301206 4.926667 5.829269 3.672649 6.125535 6.500674 4.594336 2.421711 4.047099 2.468776 4.687029 4.808409 1.813679 0.000000 5.492743 3.321581 11.048966 3.279451 3.067827 4.576046 5.630971 7.017648 2.211192 2.227494 4.547360 1.102759 5.441252 7.543847 6.825969 3.197590 8.104870 7.195958 9.524259 2.631972 8.863480 9.842438 3.491440 3.808925 4.594363 5.920484 2.916389 2.379550 4.974932 4.921379 0.000000 5.628615 2.379134 10.755626 3.141824 3.334715 4.623168 5.559298 7.055044 2.168920 2.230483 4.567221 1.102616 5.227232 7.435931 6.753198 4.176229 8.003223 7.605031 9.432962 3.052274 8.642590 9.624405 4.070168 3.122750 5.041783 5.504576 2.398563 3.025195 5.178708 4.526195 1.782562 0.000000 4.689358 5.514288 6.972111 2.862166 4.317675 2.188939 3.487389 4.066304 5.130217 2.974181 5.043054 4.526575 1.106326 3.504295 2.185641 4.775759 5.462190 4.620217 6.345506 6.487693 4.591493 5.954058 7.672543 3.214960 2.508110 3.722830 2.709449 2.949814 6.070712 5.231951 5.136577 4.996974 0.000000 4.135666 4.998860 5.990816 2.801677 4.236447 2.183310 2.775917 3.447926 5.052963 3.531366 4.495415 4.847975 1.109274 2.886697 2.191179 5.145996 4.496148 4.552698 5.429347 6.487388 3.797492 5.016152 7.701044 2.569028 3.088800 2.491364 3.256961 3.985659 5.588540 4.351252 5.725048 5.157334 1.780651 0.000000 4.589412 7.113132 5.436597 4.262274 5.294923 2.823278 3.401843 2.957361 6.575487 4.875920 5.573900 6.349714 2.168186 2.150229 1.111275 5.345056 4.403292 3.024042 4.849172 7.768474 3.132504 4.426405 8.849835 4.774332 2.598628 4.009935 4.981900 4.595673 6.439924 5.979473 6.846785 7.048893 2.457273 3.087980 0.000000 5.357090 7.366432 4.866662 4.769179 6.060586 3.510389 3.925682 3.542505 7.165308 5.382818 6.232898 6.883626 2.200301 2.162286 1.105136 6.499924 4.677606 4.233630 4.957990 8.513040 2.605212 4.084024 9.679266 4.902534 3.801022 4.055169 5.163483 5.378338 7.221467 6.333103 7.561399 7.353779 2.546220 2.510394 1.775686 0.000000 3.901068 4.271564 9.575146 2.818964 2.220668 3.376114 4.255484 5.330464 2.846807 2.707265 3.499487 2.822657 4.631163 6.102100 5.606246 1.104112 6.486094 5.060698 7.811695 3.244807 7.470113 8.315561 4.024445 3.839046 2.877583 4.987224 3.776348 2.273157 3.810172 4.373563 2.626569 3.923635 4.583329 5.300035 5.358572 6.558242 0.000000 3.491621 4.122273 9.768893 3.545467 2.191516 4.150423 4.427975 5.509078 2.800729 3.939472 2.845956 3.609023 5.637108 6.631873 6.523274 1.104764 6.308275 5.230122 7.709828 2.605221 7.934500 8.504134 3.067470 4.326652 3.824325 5.106503 5.038811 3.869932 2.627336 3.823522 3.524487 4.610189 5.874111 6.167262 6.384077 7.564489 1.783188 0.000000 2.530497 4.694834 8.258667 2.945179 2.188730 2.875534 3.168799 3.990110 3.529267 3.662224 2.672749 4.058400 4.338989 5.052578 4.962726 1.102726 5.002980 3.546775 6.292606 3.983290 6.363516 6.989845 4.720121 3.888016 2.299310 4.096548 4.679556 3.426192 2.889171 3.734702 4.199424 5.115934 4.673219 5.049553 4.723979 6.036725 1.791415 1.782092 0.000000 3.079625 6.245206 3.834487 4.905032 5.191622 4.063861 2.610716 2.179580 6.425757 6.406747 4.115073 7.208409 4.397991 2.884210 4.179352 5.961238 1.108923 3.496357 2.166528 7.415171 3.094309 2.825286 8.339132 4.661304 4.679370 2.270283 6.726567 6.852584 4.695058 3.915249 8.062009 7.723422 5.503592 4.232486 4.868665 4.813674 6.765770 6.569126 5.438763 0.000000 2.618682 6.619205 4.573545 5.205834 5.077305 4.320728 2.839361 2.182562 6.478577 6.709049 3.902782 7.404273 5.069610 3.488628 4.772469 5.439254 1.103966 2.697587 2.191359 7.216236 3.920281 3.500175 7.982121 5.281581 4.567078 3.122567 7.272854 6.967161 4.152743 4.112938 8.085453 8.108401 6.110226 5.247964 5.105612 5.619083 6.335698 5.875183 4.720217 1.775493 0.000000 3.343680 6.901996 5.707957 4.292181 4.609680 2.928870 2.878324 2.227154 6.138834 5.228208 4.575393 6.362552 3.487458 2.761114 2.934695 4.244541 3.535514 1.104455 4.173303 7.012238 3.850727 4.525985 7.899858 5.009435 2.274598 3.908222 5.793700 4.897539 5.118478 5.291755 6.731416 7.280053 4.046511 4.397906 2.385425 3.924934 4.555441 5.057478 3.280507 4.367331 3.753010 0.000000 2.468776 6.624941 5.812709 4.567759 4.368805 3.509065 2.755562 2.189541 5.938733 5.780497 3.826068 6.589103 4.499106 3.485503 4.191935 4.042123 2.822487 1.102917 3.684245 6.589794 4.429141 4.609944 7.330237 5.161581 3.110945 3.746086 6.513000 5.649352 4.067389 4.592591 6.994156 7.518858 5.262259 5.175347 3.977104 5.227743 4.727375 4.561901 3.022336 3.735351 2.513868 1.787892 0.000000 3.861598 7.944057 4.558577 5.593158 5.795707 4.211971 3.528364 2.207239 7.367444 6.751082 5.312044 7.820706 4.634187 2.832443 3.729364 5.577661 2.774443 1.104019 2.870128 8.189800 3.375174 3.478379 9.017011 6.097616 3.860093 4.356192 7.280951 6.564039 5.715942 5.896993 8.280309 8.693425 5.401943 5.315134 3.435412 4.545502 6.094790 6.236008 4.562744 3.833808 2.954535 1.780310 1.795976 0.000000 5.023274 8.684703 2.606070 7.170975 7.387916 6.075808 4.705606 3.552341 8.746316 8.637950 6.275658 9.531464 6.251904 3.953418 5.473703 7.851236 2.202559 4.205027 1.104367 9.627455 3.435175 2.151985 10.455915 7.074576 6.408623 4.668134 8.976384 8.911329 6.634610 6.247330 10.302178 10.129781 7.314938 6.251125 5.933542 5.925421 8.651870 8.388629 7.095796 2.494869 2.565541 5.213571 4.506321 3.843742 0.000000 4.714845 8.768020 2.932226 6.810368 7.035687 5.513565 4.363918 2.902984 8.536090 8.171995 6.151133 9.182702 5.732215 3.325201 4.742316 7.184518 2.194933 2.953100 1.109407 9.398085 3.043629 2.143274 10.225704 6.982517 5.556408 4.725060 8.586613 8.229279 6.517174 6.412423 9.820156 9.918679 6.694882 6.039228 4.891112 5.297226 7.875193 7.770923 6.275292 3.094944 2.524532 3.892484 3.390406 2.275820 1.772160 0.000000 5.849738 8.570268 2.613449 6.261299 7.304338 4.918286 4.553026 3.549419 8.549345 7.242177 6.983118 8.614323 4.006252 2.148402 2.727554 7.814903 3.941810 4.396445 3.532363 9.833180 1.098145 2.187626 10.946173 6.217541 5.280601 4.505259 7.136087 7.362292 7.849918 6.964502 9.382332 9.089416 4.718254 4.017178 3.351049 2.350810 8.139014 8.767107 7.183619 4.071711 5.014359 4.597207 5.413201 4.260446 4.308360 3.967930 0.000000 4.346053 0.991909 9.890290 3.599281 2.907575 4.892661 4.858304 6.366383 2.042307 4.128525 2.930685 3.289141 5.915217 7.213084 7.208621 4.197390 6.704127 7.108855 8.224318 2.457555 8.268204 8.790048 3.268428 3.149850 5.530076 4.554638 4.643171 5.035218 3.169062 2.418672 4.058684 3.287156 6.302823 5.652609 7.702703 7.983680 4.763981 4.235398 4.964032 6.241018 6.521139 7.262016 6.741844 8.147126 8.623733 8.821869 8.981423 0.000000 6.421163 4.453450 12.839878 6.019180 4.672977 7.217030 7.429826 8.761147 3.776645 5.985641 5.138902 4.672777 8.569203 9.876228 9.758319 4.592984 9.267388 8.795349 10.772688 2.306920 11.121532 11.620756 1.074475 6.306711 7.230520 7.685255 6.860809 6.277246 4.612893 5.505577 4.380329 5.032209 8.714267 8.764458 9.820988 10.708349 4.854699 3.764018 5.508733 9.211118 8.744728 8.742930 8.077929 9.810915 11.246539 11.015029 11.938607 4.155304 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6610916 0.1395031 0.1290622</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= 268 268 270 270 270 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 18145 NPrTT= 91512 LenC2= 16097 LenP2D= 51297.</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= 282 RedAO= T EigKep= 7.75D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 267 268 269 270 271 MxSgAt= 49 MxSgA2= 49.</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">-1001.50574715293</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.67496905217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169221899246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.88005058211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205081529937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-999.212965378715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.667085203396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.67082756888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.457862190164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.95772150394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286893935062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97057085298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012849349036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97115064292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579789946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97130214988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151506956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97130628853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004138648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97116890449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137384037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97116657457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002329919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117043534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003860770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117087943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117091892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117092118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117092154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117092163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97117092163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1001.97117092</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.979389753272e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.472320436772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.403356909217e+03</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=807737712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260604 IEndB=      260604 NGot=   939524096 MDV=   143118837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118837 LenY=   143038872</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=  39903 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.14946007e+00 1.82226310e-01 -6.07961248e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008080815 -0.009908808 -0.006459691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001315570 0.008084134 0.028123453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078978168 0.006635014 0.021478208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061188 -0.002430753 0.001180693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003653490 0.002542052 0.003579936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087481 0.002516291 0.005825824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003003110 0.002015283 -0.012256812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033213 -0.000205639 0.013216282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003860342 0.002181472 -0.003773917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004231021 0.006116612 0.000366020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006383062 -0.008339358 -0.001679450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006752129 0.008785069 -0.004702465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005010282 0.005373873 -0.001614946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018113791 0.001393824 -0.002021444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649792 0.012914569 -0.004033933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007096074 0.000902836 -0.005911901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006072779 -0.008072390 -0.000703792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005400199 -0.006541237 -0.006745937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141648 -0.012306217 -0.000274567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030759015 0.024126682 0.012398808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022996523 -0.002952913 0.007725377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063362598 -0.005739821 -0.018128152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016049078 -0.013133621 -0.007110585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001028621 -0.002487834 -0.007245257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001146733 0.001250390 0.006836692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011775 0.006086407 0.000869819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161470 0.001832449 0.000968010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000955757 -0.001097826 -0.002884207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236017 -0.000398016 0.002690267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003071957 0.002043823 0.004364434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251598 -0.000237479 -0.001424179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894586 -0.004610992 -0.001290739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353242 0.000268209 -0.001115362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153939 -0.002243638 0.001452643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003195928 -0.000234734 0.000609547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001309816 -0.003649618 -0.000960364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003215955 0.005039774 -0.003451713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919310 -0.003830727 0.000998383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001057478 -0.000866374 -0.001323267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487202 0.002761836 -0.000095176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000734491 0.002766074 -0.000256583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000846276 0.004932387 -0.004303733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978804 -0.001718224 0.000757664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005637415 0.000386380 -0.001519778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084996 0.003792151 -0.000630636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439705 0.001764597 -0.000324760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318258 0.005087265 -0.000234695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871250 -0.012133915 0.001451204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024625913 -0.018459315 -0.012415222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078978168</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011233737</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98835215144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839300522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040853779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839113779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001867428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839354204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002404246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839356057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839361805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839362015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839362023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839362024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1001.98839362</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.968530362605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.427177368955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.381381365426e+03</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=807737712.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      260604 IEndB=      260604 NGot=   939524096 MDV=   143118837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118837 LenY=   143038872</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=  39903 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"/>
                  </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="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                     <array dataType="xsd:string" dictRef="x:label" size="282">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="282">-18.774416 -18.767847 -18.737532 -9.991495 -9.973376 -9.954729 -9.947149 -9.933248 -9.929240 -9.924763 -9.924353 -9.919545 -9.911914 -9.910339 -9.907742 -9.906361 -9.905670 -9.902439 -9.901636 -9.896511 -9.896156 -9.889938 -9.887484 -0.943115 -0.937724 -0.929202 -0.790404 -0.784690 -0.737344 -0.713095 -0.706185 -0.690952 -0.680064 -0.659730 -0.639802 -0.622941 -0.611255 -0.589017 -0.572779 -0.548898 -0.544646 -0.529048 -0.499347 -0.495207 -0.493932 -0.467392 -0.454235 -0.451563 -0.438636 -0.429292 -0.426583 -0.415776 -0.407949 -0.395902 -0.387575 -0.385428 -0.375196 -0.371343 -0.363641 -0.358860 -0.358500 -0.354834 -0.346029 -0.340112 -0.334478 -0.330497 -0.325328 -0.323011 -0.316799 -0.312850 -0.309995 -0.307158 -0.304364 -0.296060 -0.290012 -0.279943 -0.277846 -0.269729 -0.259970 -0.255078 -0.249491 -0.232943 -0.228362 -0.208906 -0.184402 -0.085342 -0.027272 -0.010126 0.017199 0.030489 0.051335 0.067891 0.075261 0.076020 0.081002 0.085514 0.091819 0.098357 0.100173 0.108533 0.111025 0.117392 0.120827 0.121772 0.123610 0.128863 0.131435 0.138193 0.140509 0.142666 0.147043 0.151126 0.152875 0.155689 0.161132 0.166024 0.169631 0.173633 0.177314 0.182900 0.189942 0.191943 0.194578 0.198640 0.202197 0.202961 0.210811 0.214814 0.221141 0.223204 0.224779 0.233200 0.240487 0.245918 0.253751 0.258393 0.267024 0.268780 0.271666 0.280425 0.283717 0.289623 0.292965 0.300549 0.303063 0.311121 0.315982 0.322403 0.328672 0.339598 0.342979 0.345274 0.350894 0.365963 0.373218 0.375286 0.380771 0.385189 0.393795 0.395190 0.401437 0.411779 0.424087 0.425121 0.427555 0.431472 0.438291 0.442738 0.457743 0.459844 0.467481 0.474334 0.481186 0.487561 0.500254 0.512641 0.514511 0.524337 0.532095 0.537721 0.540199 0.544296 0.552169 0.565645 0.578607 0.596988 0.604556 0.611694 0.616243 0.628606 0.630603 0.636764 0.660196 0.668901 0.676629 0.687871 0.720758 0.728038 0.754504 0.780883 0.803078 0.814154 0.816034 0.837757 0.856172 0.865880 0.879568 0.888090 0.893445 0.903152 0.912507 0.931633 0.943890 0.946944 0.948748 0.963472 0.969873 0.984740 0.990211 0.995079 1.008082 1.013328 1.021082 1.036993 1.058051 1.079079 1.088180 1.103731 1.121686 1.127102 1.135412 1.139487 1.150791 1.160889 1.169583 1.187066 1.194449 1.207750 1.218194 1.225023 1.239708 1.258439 1.265981 1.272267 1.315603 1.320555 1.325119 1.335067 1.342964 1.356061 1.431921 1.446173 1.479283 1.509518 1.563655 1.649128 1.708410 1.778483 1.857352 22.366709 22.423111 22.511781 22.539407 22.582656 22.591369 22.596797 22.618398 22.637060 22.639789 22.657088 22.669096 22.679097 22.682057 22.706625 22.731267 22.741130 22.750788 22.763352 22.776958 41.554607 41.568767 41.592377</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="282">29.117358 29.117028 29.117289 15.959677 15.956664 15.958163 15.957577 15.955071 15.957510 15.947967 15.957219 15.956159 15.956145 15.955873 15.957075 15.956067 15.956587 15.952766 15.957271 15.955562 15.956715 15.955760 15.955427 2.424188 2.452218 2.621307 1.426592 1.455536 1.437680 1.498654 1.697536 1.492650 1.542974 1.552560 1.585108 1.474866 1.444965 1.483233 1.452113 1.553981 1.399063 1.418342 1.238613 1.565839 1.436276 1.339198 1.215379 1.176981 1.173906 1.158578 1.090963 1.133988 1.117687 1.361414 1.156759 1.429063 1.314195 1.297737 1.251340 1.232935 1.283407 1.390661 1.273541 1.257496 1.301740 1.247821 1.567955 1.324127 1.487997 1.526169 1.424952 1.502265 1.330617 1.495996 1.387938 1.406832 1.348707 1.540653 1.446829 1.775696 1.490273 2.002218 1.495546 2.211276 2.328463 1.813088 1.609929 1.426376 1.690650 1.446498 1.697481 1.181494 1.231678 1.130176 1.280784 1.316984 1.192996 1.306517 1.496141 1.166247 1.218480 1.310671 1.290210 1.348881 1.089066 1.183433 1.228696 1.256226 1.351622 1.109355 1.436538 1.316374 1.431267 1.138833 1.562857 1.295119 1.533747 1.548688 1.342503 1.393563 1.373534 1.314071 1.510482 1.260347 1.480595 1.541371 1.288911 1.498312 1.591997 1.402963 1.548863 1.586034 1.501965 1.585856 1.553190 1.446756 1.665968 1.720652 1.749042 1.507158 1.576667 1.639089 1.571533 1.746369 1.551637 1.454952 1.952743 1.488196 1.718714 1.959858 1.741257 1.560872 2.124536 2.167236 1.976821 2.054438 2.229734 2.053551 2.240750 2.325153 2.146268 2.083213 2.303411 1.992354 2.165252 1.906903 2.314075 1.807384 2.181707 1.824904 1.955943 2.030771 2.031419 2.035528 1.884812 2.208111 1.958333 2.366715 1.989728 2.306457 2.090024 2.003018 2.359142 1.925225 2.153823 2.144740 2.215022 1.957378 1.961719 2.081321 2.051390 2.071737 1.914136 2.109860 2.260843 2.196145 2.237672 2.087301 2.270167 2.372011 2.446968 2.672544 2.415596 3.075442 2.708254 2.755061 2.653082 2.892761 2.871579 2.811389 2.968077 2.936689 2.925670 2.971862 3.012667 2.960225 2.882675 2.877432 2.892993 2.810244 2.933947 2.958943 3.108202 2.788735 2.957021 2.848094 2.813284 2.872762 2.779863 2.767967 2.762592 2.816260 2.856240 2.747858 2.793853 2.689564 2.782237 2.869160 2.741286 2.824145 2.810524 2.840949 2.997195 2.870273 3.019692 2.996186 2.988676 3.003057 2.985303 3.117914 3.025582 3.104145 3.233890 3.245199 3.306235 3.342296 5.106165 5.152633 5.317257 57.406095 57.396078 57.401164 57.404424 57.405763 57.403567 57.407262 57.403162 57.396696 57.401217 57.400464 57.383449 57.394537 57.394426 57.388562 57.397526 57.393133 57.393202 57.436352 57.406566 105.844171 105.843138 105.841084</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.968530362605D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6019S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 06:34:50 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C 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 H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  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="282">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="282">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="282">1.13238 0.85933 0.94135 0.93436 1.01196 1.11670 1.28033 0.23228 0.33704 0.42534 1.13240 0.85933 0.94859 0.92964 1.34647 1.08790 0.98708 0.53910 0.31870 0.30298 1.13255 0.85914 0.97673 0.86717 1.04457 1.35247 0.96314 0.24146 0.45852 0.34071 1.17431 0.81391 0.71477 0.62063 0.86696 0.84206 0.91356 0.04006 0.03501 0.10785 1.17438 0.81382 0.72229 0.52850 0.83493 0.87276 0.86231 -0.01305 -0.00911 -0.06751 1.17428 0.81389 0.71612 0.62210 0.86905 0.85816 0.90612 0.04999 0.00971 0.11699 1.17448 0.81384 0.73455 0.61260 0.84298 0.76840 0.91934 0.01813 0.03428 0.18502 1.17434 0.81374 0.71619 0.62681 0.85858 0.86200 0.86191 0.01696 -0.04442 -0.05697 1.17450 0.81372 0.73955 0.58778 0.88714 0.90833 0.71186 0.04095 0.10565 -0.02010 1.17428 0.81417 0.72142 0.64014 0.84149 0.89963 0.91910 0.08950 0.18817 0.26779 1.17440 0.81402 0.73886 0.66729 0.73211 0.93897 0.91596 0.07966 0.18214 0.19092 1.17431 0.81411 0.72459 0.64957 0.89073 0.81962 0.94322 0.15525 0.08248 0.22907 1.17428 0.81416 0.71951 0.66553 0.85646 0.89388 0.91032 0.06850 0.17632 0.21031 1.17453 0.81377 0.76064 0.40517 0.91108 0.89413 0.71976 -0.13222 -0.21099 0.13264 1.17424 0.81412 0.71924 0.69807 0.88566 0.88429 0.91183 0.16322 0.15168 0.23337 1.17420 0.81422 0.71836 0.73999 0.93690 0.92525 0.85827 0.23666 0.24689 0.14488 1.17428 0.81416 0.72052 0.65530 0.86056 0.89829 0.90370 0.05326 0.19054 0.19503 1.17423 0.81421 0.72118 0.73100 0.93235 0.92841 0.84831 0.24713 0.24712 0.14597 1.17424 0.81413 0.72287 0.65880 0.87617 0.88705 0.92355 0.10061 0.16374 0.23452 1.17453 0.81370 0.76582 0.20659 0.88631 0.85772 0.80813 0.01566 0.09127 0.17084 1.17438 0.81392 0.74595 0.63069 0.90941 0.91790 0.79470 0.13480 0.21202 0.24750 1.17465 0.81389 0.79309 0.35324 0.83912 0.92956 0.68749 0.04303 0.03115 0.15371 1.17452 0.81401 0.74454 0.57068 0.89773 0.86928 0.78800 0.21251 0.22369 0.24179 0.51306 0.22244 0.51755 0.22257 0.51402 0.27842 0.51580 0.26294 0.51603 0.25235 0.51599 0.25022 0.51338 0.29183 0.51336 0.24561 0.50952 0.24527 0.51492 0.25965 0.51276 0.26759 0.50915 0.26658 0.51336 0.24953 0.51271 0.26083 0.50953 0.25259 0.50938 0.24299 0.51394 0.27779 0.51220 0.24590 0.51340 0.27713 0.50741 0.23525 0.51213 0.26137 0.50864 0.24408 0.50792 0.26161 0.51110 0.23291 0.48631 0.17037 0.49866 0.21238</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C 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 H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.271080 -0.452188 -0.236458 -0.129131 0.280670 -0.136411 -0.103625 0.170869 0.050619 -0.555697 -0.434330 -0.482948 -0.489272 0.531501 -0.635720 -0.795630 -0.465632 -0.789919 -0.555683 0.209432 -0.581255 0.181080 -0.536756 0.264495 0.259883 0.207556 0.221255 0.231620 0.233786 0.194792 0.241038 0.245207 0.225424 0.219647 0.224269 0.237114 0.226463 0.237882 0.247628 0.208277 0.241902 0.209470 0.257344 0.226494 0.247278 0.230474 0.255995 0.343311 0.288959</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">2.18400258e+00 1.80376437e-01 -7.99214607e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.5512 0.4585 -2.0314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9289</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.6467 -128.9327 -138.8463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0266 6.4571 -3.5830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.5048 18.2092 8.2956 -8.0266 6.4571 -3.5830</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">342.7337 0.4750 14.8725 10.7241 -38.5426 -79.5177 1.2161 -8.4192 8.9440 -10.2144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10710.3480 -1581.5359 -802.0991 -397.6058 287.8123 -71.5661 9.0947 13.0814 -28.1490 -1524.1292 -1708.0901 -389.1194 21.0032 -1.7052 -24.2061</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">-1001.9883936</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.962E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.017E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-19.7056911,13.5380994,6.1675917,-5.9675661,4.8006835,-2.6638477</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1840026 0.1803764 -0.7992146</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.12728999"
                        y3="-1.48342584"
                        z3="-0.19176368">
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                  <bond atomRefs2="a3 a22" order="S"/>
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                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
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                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
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                  <bond atomRefs2="a23 a49" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26O3)]</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">
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                        x3="3.55862"
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                        id="a3"
                        x3="-6.11029"
                        y3="-0.31066"
                        z3="0.98121"/>
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                        x3="1.53895"
                        y3="1.00315"
                        z3="0.19449"/>
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                        id="a5"
                        x3="2.29624"
                        y3="-0.3094"
                        z3="-0.18265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.11496"
                        y3="1.02865"
                        z3="-0.39066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61435"
                        y3="-0.24464"
                        z3="0.1218"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.06387"
                        y3="-0.43716"
                        z3="-0.4260"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.68864"
                        y3="-0.01487"
                        z3="0.49988"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54366"
                        y3="2.12778"
                        z3="-0.15152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.48814"
                        y3="-1.49591"
                        z3="0.38561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.93925"
                        y3="1.49949"
                        z3="0.17509"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.70943"
                        y3="2.26557"
                        z3="0.02828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84556"
                        y3="0.86602"
                        z3="-0.18028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.15401"
                        y3="2.17438"
                        z3="-0.52974"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.47674"
                        y3="-0.50102"
                        z3="-1.70954"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.72057"
                        y3="-1.62109"
                        z3="0.34663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.03185"
                        y3="-0.74534"
                        z3="-1.95613"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.25125"
                        y3="-1.68967"
                        z3="0.17307"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77698"
                        y3="-0.91541"
                        z3="0.0910"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.13406"
                        y3="0.86136"
                        z3="0.29021"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.92187"
                        y3="-0.36564"
                        z3="0.53725"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.6840"
                        y3="-1.69847"
                        z3="-0.19743"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.44288"
                        y3="0.99004"
                        z3="1.30236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.16878"
                        y3="0.99938"
                        z3="-1.4974"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.67943"
                        y3="-0.15184"
                        z3="1.23485"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.36319"
                        y3="3.04412"
                        z3="0.4366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.47587"
                        y3="2.40282"
                        z3="-1.22086"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.9033"
                        y3="-2.47732"
                        z3="0.09701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.42054"
                        y3="-1.4241"
                        z3="1.4924"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.64662"
                        y3="1.6024"
                        z3="-0.66463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.40414"
                        y3="1.95273"
                        z3="1.06627"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.22779"
                        y3="3.19005"
                        z3="-0.34227"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.73841"
                        y3="2.33682"
                        z3="1.13489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0988"
                        y3="2.2610"
                        z3="-1.63625"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.76349"
                        y3="3.02674"
                        z3="-0.17856"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.89248"
                        y3="0.39526"
                        z3="-2.20238"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.16384"
                        y3="-1.34267"
                        z3="-1.90961"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.50795"
                        y3="-0.74126"
                        z3="-2.17831"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.49333"
                        y3="-1.50371"
                        z3="1.42565"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.24787"
                        y3="-2.56498"
                        z3="0.02358"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6407"
                        y3="0.10342"
                        z3="-2.5447"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.3839"
                        y3="-1.61886"
                        z3="-2.13928"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.04666"
                        y3="-0.96739"
                        z3="-2.32991"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.69494"
                        y3="-2.49058"
                        z3="0.79057"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.51652"
                        y3="-1.92274"
                        z3="-0.87864"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.66455"
                        y3="1.80578"
                        z3="0.4707"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.66895"
                        y3="-1.01133"
                        z3="2.28249"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.4814"
                        y3="-2.36979"
                        z3="-0.45818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</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/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/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-29856.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=000195014-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195014</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 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 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 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="49">0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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">0.000803 0.000104 0.026943 0.006010</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.512551e-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">2046.9545556302</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">282</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.12729"
                                 y3="-1.483426"
                                 z3="-0.191764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.558616"
                                 y3="-0.069591"
                                 z3="1.991236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.110289"
                                 y3="-0.310662"
                                 z3="0.981209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.538948"
                                 y3="1.003149"
                                 z3="0.194488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.296236"
                                 y3="-0.3094"
                                 z3="-0.182652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.114958"
                                 y3="1.028649"
                                 z3="-0.390658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.614352"
                                 y3="-0.244643"
                                 z3="0.121795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.063869"
                                 y3="-0.437162"
                                 z3="-0.425999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.688635"
                                 y3="-0.014872"
                                 z3="0.499882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.543661"
                                 y3="2.127775"
                                 z3="-0.151524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
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                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.275827 3.076046 0.000000 2.111669 4.305801 5.439098 2.708789 3.299806 2.160293 1.118809 2.180938 4.431583 4.184133 2.688137 5.018184 2.701949 2.780419 3.270993 4.330441 2.667184 3.516190 4.031156 5.627061 3.722015 4.304720 6.703492 2.410947 3.083818 0.000000 5.088493 3.679829 9.129676 2.214397 3.410872 3.130658 4.447563 5.697565 3.334403 1.103697 4.623869 2.222216 3.195916 5.679416 4.700564 4.145699 6.900495 6.277063 8.138124 4.650124 6.855669 8.044167 5.824258 2.411581 3.568858 4.484292 0.000000 4.655941 4.195565 9.270068 2.200028 2.909692 2.855080 4.285003 5.413549 3.205780 1.106225 4.330875 2.214990 3.424228 5.635795 4.686742 2.944676 6.756612 5.547167 7.996603 4.245791 6.953464 8.092082 5.306618 3.070770 2.714547 4.744754 1.780769 0.000000 2.055585 3.482140 8.348284 3.500844 2.220918 3.965829 3.365120 4.491572 3.068120 4.656040 1.104000 4.468352 5.415353 5.814334 6.204259 2.738284 4.709098 4.764513 6.205214 3.270722 6.901729 7.157926 3.871307 3.699654 4.199778 3.656916 5.550954 5.087279 0.000000 2.124245 2.579706 7.629840 2.755014 2.194350 3.356546 2.722214 4.098219 2.848726 4.071812 1.111170 4.077566 4.504889 5.122704 5.460349 3.495711 4.301206 4.926667 5.829270 3.672649 6.125536 6.500674 4.594336 2.421711 4.047100 2.468776 4.687029 4.808409 1.813679 0.000000 5.492743 3.321580 11.048965 3.279450 3.067827 4.576046 5.630970 7.017648 2.211191 2.227494 4.547360 1.102759 5.441252 7.543847 6.825970 3.197590 8.104870 7.195958 9.524260 2.631972 8.863480 9.842438 3.491440 3.808926 4.594363 5.920484 2.916389 2.379550 4.974931 4.921379 0.000000 5.628616 2.379134 10.755626 3.141824 3.334715 4.623168 5.559298 7.055044 2.168920 2.230483 4.567221 1.102617 5.227232 7.435931 6.753198 4.176230 8.003223 7.605032 9.432963 3.052274 8.642591 9.624405 4.070169 3.122750 5.041783 5.504576 2.398563 3.025196 5.178708 4.526195 1.782562 0.000000 4.689358 5.514288 6.972111 2.862167 4.317675 2.188939 3.487388 4.066304 5.130217 2.974182 5.043054 4.526575 1.106325 3.504294 2.185641 4.775759 5.462190 4.620217 6.345507 6.487694 4.591493 5.954058 7.672543 3.214960 2.508110 3.722830 2.709449 2.949814 6.070712 5.231951 5.136578 4.996975 0.000000 4.135667 4.998859 5.990816 2.801677 4.236447 2.183310 2.775917 3.447927 5.052962 3.531366 4.495415 4.847974 1.109274 2.886697 2.191179 5.145997 4.496149 4.552698 5.429348 6.487388 3.797493 5.016152 7.701045 2.569028 3.088800 2.491365 3.256960 3.985659 5.588540 4.351252 5.725048 5.157334 1.780650 0.000000 4.589412 7.113132 5.436597 4.262275 5.294923 2.823278 3.401843 2.957361 6.575487 4.875920 5.573900 6.349714 2.168187 2.150229 1.111275 5.345057 4.403293 3.024042 4.849173 7.768475 3.132504 4.426404 8.849836 4.774332 2.598628 4.009935 4.981900 4.595673 6.439924 5.979473 6.846785 7.048894 2.457273 3.087980 0.000000 5.357090 7.366432 4.866663 4.769180 6.060586 3.510389 3.925682 3.542505 7.165307 5.382818 6.232897 6.883625 2.200301 2.162287 1.105136 6.499924 4.677607 4.233630 4.957990 8.513040 2.605213 4.084024 9.679266 4.902534 3.801021 4.055170 5.163483 5.378338 7.221467 6.333103 7.561399 7.353779 2.546219 2.510394 1.775685 0.000000 3.901068 4.271564 9.575146 2.818964 2.220668 3.376114 4.255484 5.330465 2.846806 2.707266 3.499488 2.822656 4.631163 6.102100 5.606247 1.104112 6.486094 5.060698 7.811696 3.244807 7.470114 8.315561 4.024446 3.839046 2.877583 4.987223 3.776348 2.273157 3.810172 4.373563 2.626569 3.923635 4.583330 5.300035 5.358573 6.558242 0.000000 3.491621 4.122273 9.768893 3.545466 2.191516 4.150423 4.427975 5.509079 2.800728 3.939472 2.845957 3.609022 5.637108 6.631873 6.523274 1.104763 6.308275 5.230123 7.709829 2.605221 7.934501 8.504134 3.067470 4.326652 3.824325 5.106502 5.038811 3.869932 2.627336 3.823522 3.524486 4.610189 5.874111 6.167262 6.384077 7.564489 1.783188 0.000000 2.530497 4.694834 8.258667 2.945178 2.188730 2.875534 3.168799 3.990110 3.529266 3.662224 2.672749 4.058399 4.338989 5.052578 4.962726 1.102726 5.002980 3.546775 6.292606 3.983290 6.363516 6.989845 4.720121 3.888016 2.299310 4.096547 4.679556 3.426192 2.889170 3.734701 4.199423 5.115934 4.673219 5.049553 4.723980 6.036725 1.791415 1.782093 0.000000 3.079625 6.245206 3.834487 4.905032 5.191622 4.063861 2.610716 2.179580 6.425757 6.406747 4.115073 7.208409 4.397991 2.884210 4.179352 5.961238 1.108923 3.496357 2.166529 7.415171 3.094310 2.825287 8.339132 4.661304 4.679370 2.270283 6.726567 6.852584 4.695058 3.915248 8.062009 7.723422 5.503592 4.232487 4.868665 4.813675 6.765770 6.569126 5.438763 0.000000 2.618682 6.619205 4.573545 5.205834 5.077305 4.320728 2.839362 2.182562 6.478577 6.709048 3.902782 7.404273 5.069610 3.488628 4.772469 5.439254 1.103965 2.697587 2.191359 7.216237 3.920282 3.500175 7.982121 5.281581 4.567078 3.122567 7.272854 6.967161 4.152743 4.112939 8.085453 8.108401 6.110226 5.247965 5.105612 5.619083 6.335698 5.875183 4.720217 1.775493 0.000000 3.343680 6.901996 5.707956 4.292182 4.609681 2.928870 2.878324 2.227153 6.138834 5.228209 4.575392 6.362552 3.487459 2.761114 2.934694 4.244542 3.535514 1.104455 4.173302 7.012238 3.850726 4.525984 7.899859 5.009435 2.274598 3.908221 5.793701 4.897539 5.118478 5.291755 6.731416 7.280053 4.046511 4.397907 2.385425 3.924934 4.555442 5.057479 3.280507 4.367331 3.753009 0.000000 2.468776 6.624941 5.812708 4.567759 4.368806 3.509065 2.755563 2.189541 5.938733 5.780498 3.826068 6.589103 4.499107 3.485503 4.191935 4.042123 2.822486 1.102917 3.684245 6.589795 4.429142 4.609943 7.330238 5.161582 3.110946 3.746085 6.513000 5.649353 4.067389 4.592592 6.994156 7.518859 5.262259 5.175348 3.977104 5.227743 4.727375 4.561902 3.022337 3.735351 2.513868 1.787892 0.000000 3.861598 7.944057 4.558577 5.593158 5.795707 4.211971 3.528364 2.207239 7.367444 6.751082 5.312043 7.820706 4.634187 2.832443 3.729363 5.577661 2.774443 1.104018 2.870128 8.189800 3.375175 3.478379 9.017011 6.097616 3.860092 4.356192 7.280951 6.564039 5.715941 5.896993 8.280309 8.693425 5.401943 5.315135 3.435412 4.545502 6.094790 6.236008 4.562743 3.833809 2.954535 1.780309 1.795975 0.000000 5.023274 8.684703 2.606070 7.170975 7.387917 6.075808 4.705607 3.552341 8.746316 8.637949 6.275657 9.531463 6.251905 3.953418 5.473702 7.851236 2.202559 4.205027 1.104367 9.627455 3.435175 2.151985 10.455915 7.074576 6.408623 4.668133 8.976384 8.911329 6.634610 6.247330 10.302177 10.129781 7.314938 6.251125 5.933542 5.925421 8.651869 8.388629 7.095795 2.494870 2.565541 5.213570 4.506320 3.843742 0.000000 4.714845 8.768020 2.932226 6.810368 7.035687 5.513565 4.363919 2.902984 8.536091 8.171995 6.151133 9.182702 5.732216 3.325202 4.742316 7.184519 2.194933 2.953100 1.109407 9.398085 3.043629 2.143274 10.225705 6.982517 5.556408 4.725060 8.586614 8.229280 6.517175 6.412423 9.820156 9.918679 6.694882 6.039229 4.891112 5.297227 7.875193 7.770923 6.275293 3.094944 2.524532 3.892484 3.390406 2.275820 1.772159 0.000000 5.849738 8.570267 2.613449 6.261299 7.304338 4.918286 4.553026 3.549419 8.549344 7.242176 6.983117 8.614322 4.006252 2.148402 2.727553 7.814903 3.941811 4.396445 3.532363 9.833180 1.098145 2.187626 10.946173 6.217540 5.280601 4.505259 7.136087 7.362291 7.849918 6.964502 9.382332 9.089416 4.718253 4.017178 3.351048 2.350810 8.139014 8.767107 7.183619 4.071711 5.014359 4.597207 5.413201 4.260447 4.308360 3.967931 0.000000 4.346053 0.991909 9.890290 3.599280 2.907575 4.892661 4.858304 6.366383 2.042307 4.128524 2.930685 3.289141 5.915216 7.213083 7.208621 4.197390 6.704127 7.108854 8.224318 2.457555 8.268205 8.790047 3.268428 3.149850 5.530076 4.554637 4.643171 5.035218 3.169061 2.418671 4.058684 3.287157 6.302823 5.652609 7.702703 7.983680 4.763981 4.235397 4.964031 6.241017 6.521138 7.262015 6.741844 8.147125 8.623733 8.821869 8.981423 0.000000 6.421163 4.453450 12.839878 6.019179 4.672977 7.217030 7.429826 8.761147 3.776645 5.985641 5.138902 4.672777 8.569203 9.876228 9.758319 4.592984 9.267387 8.795349 10.772688 2.306920 11.121532 11.620756 1.074474 6.306711 7.230520 7.685255 6.860808 6.277246 4.612893 5.505576 4.380329 5.032209 8.714267 8.764457 9.820988 10.708349 4.854699 3.764017 5.508733 9.211117 8.744728 8.742930 8.077929 9.810915 11.246538 11.015029 11.938607 4.155303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.121922"
                                 y3="-1.478413"
                                 z3="0.190575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.571083"
                                 y3="-0.123763"
                                 z3="-2.001828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.101955"
                                 y3="-0.264155"
                                 z3="-1.012575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.557066"
                                 y3="0.990114"
                                 z3="-0.223866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.301485"
                                 y3="-0.324333"
                                 z3="0.171831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.132001"
                                 y3="1.036005"
                                 z3="0.357406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.607672"
                                 y3="-0.237054"
                                 z3="-0.140568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.060161"
                                 y3="-0.4094"
                                 z3="0.406071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.698102"
                                 y3="-0.051192"
                                 z3="-0.510977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.571166"
                                 y3="2.1099"
                                 z3="0.110253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.483948"
                                 y3="-1.510616"
                                 z3="-0.383248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.961737"
                                 y3="1.464854"
                                 z3="-0.204891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.680109"
                                 y3="2.274903"
                                 z3="-0.079289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.829376"
                                 y3="0.897576"
                                 z3="0.141841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.126754"
                                 y3="2.203961"
                                 z3="0.476294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.476658"
                                 y3="-0.498076"
                                 z3="1.701473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.725802"
                                 y3="-1.597084"
                                 z3="-0.353017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.034537"
                                 y3="-0.698294"
                                 z3="1.940074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.257449"
                                 y3="-1.649553"
                                 z3="-0.182358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.777239"
                                 y3="-0.956272"
                                 z3="-0.087974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.116763"
                                 y3="0.898604"
                                 z3="-0.331718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.915125"
                                 y3="-0.324246"
                                 z3="-0.565034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.676419"
                                 y3="-1.743792"
                                 z3="0.21264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.463481"
                                 y3="0.963739"
                                 z3="-1.33171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.182964"
                                 y3="1.020379"
                                 z3="1.46456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.669296"
                                 y3="-0.157878"
                                 z3="-1.254869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.400424"
                                 y3="3.020262"
                                 z3="-0.489942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.503374"
                                 y3="2.399182"
                                 z3="1.17583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.88948"
                                 y3="-2.491989"
                                 z3="-0.081146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.4196"
                                 y3="-1.452328"
                                 z3="-1.491021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.668045"
                                 y3="1.572048"
                                 z3="0.635177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.432824"
                                 y3="1.902447"
                                 z3="-1.100633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.190937"
                                 y3="3.19963"
                                 z3="0.280635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.705844"
                                 y3="2.332288"
                                 z3="-1.186779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.073351"
                                 y3="2.304193"
                                 z3="1.58175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.727627"
                                 y3="3.057272"
                                 z3="0.112787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.899389"
                                 y3="0.400618"
                                 z3="2.183876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.155595"
                                 y3="-1.343301"
                                 z3="1.913939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.504631"
                                 y3="-0.723503"
                                 z3="2.170888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.494978"
                                 y3="-1.495554"
                                 z3="-1.432889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.262474"
                                 y3="-2.541025"
                                 z3="-0.016801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.637047"
                                 y3="0.154326"
                                 z3="2.518747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.394995"
                                 y3="-1.575248"
                                 z3="2.135939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.052196"
                                 y3="-0.906334"
                                 z3="2.314166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.706971"
                                 y3="-2.45422"
                                 z3="-0.790689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.527291"
                                 y3="-1.866756"
                                 z3="0.871583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.6382"
                                 y3="1.845422"
                                 z3="-0.525524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.67352"
                                 y3="-1.07011"
                                 z3="-2.280785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.467055"
                                 y3="-2.418935"
                                 z3="0.483881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2121999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,16,20,15,13,19,10,17,12,21,11,14,22,6,4,7,8,5,9,3,2,1/CRV:1.2,4.2,11.3,13.3,14.3,21.1/rA:49OOO1CCCCCCCCCCC3CCCCCC2C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s7;s2s5;s4;s1s5;s9s10;s6;s8;s13s14;s5;s8;s8;s17;s9;s14;s3s19s21;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s2;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6610916 0.1395031 0.1290622</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= 18145 NPrTT= 91512 LenC2= 16097 LenP2D= 51297.</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= 282 RedAO= T EigKep= 7.75D-04 NBF= 282</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282</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= 267 267 268 270 270 MxSgAt= 49 MxSgA2= 49.</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">-1001.54276444077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.70035157149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157587130719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.83961839266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139266821173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-998.860290355703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.979328036959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.66456079386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.804270438153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.97769355737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313132763510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98735343488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009659877514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98838758414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001034149261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98846858720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081003057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98847189717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003309973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839303295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078864223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839322246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839366219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000439727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839449879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000836602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839460692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839461274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839461359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839461379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1001.98839461382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1001.98839461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.968530172727e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.427177289936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.381381322419e+03</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=807738184.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      261076 IEndB=      261076 NGot=   939524096 MDV=   143118365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   143118365 LenY=   143038400</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=  39903 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523320 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=807491436.</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= 39903 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.19D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.03D+02 3.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.36D-01 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.58D-04 1.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.29D-08 2.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.69D-12 2.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.32D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 674 with 150 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 217.42 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">290.009 10.388 199.656 -18.691 -1.615 162.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">461.069 21.617 346.002 -60.959 -8.610 310.249</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">PT6897.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 07:03:44 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.77442 -18.76785 -18.73753 -9.99150 -9.97337 -9.95473 -9.94715 -9.93324 -9.92924 -9.92477 -9.92436 -9.91955 -9.91191 -9.91034 -9.90774 -9.90636 -9.90567 -9.90244 -9.90164 -9.89651 -9.89616 -9.88994 -9.88748 -0.94312 -0.93772 -0.92920 -0.79040 -0.78469 -0.73734 -0.71309 -0.70619 -0.69095 -0.68006 -0.65973 -0.63980 -0.62294 -0.61125 -0.58902 -0.57278 -0.54890 -0.54465 -0.52905 -0.49935 -0.49521 -0.49393 -0.46739 -0.45423 -0.45156 -0.43863 -0.42929 -0.42658 -0.41578 -0.40795 -0.39590 -0.38757 -0.38543 -0.37520 -0.37134 -0.36364 -0.35886 -0.35850 -0.35483 -0.34603 -0.34011 -0.33448 -0.33050 -0.32533 -0.32301 -0.31680 -0.31285 -0.31000 -0.30716 -0.30436 -0.29606 -0.29001 -0.27994 -0.27785 -0.26973 -0.25997 -0.25508 -0.24949 -0.23294 -0.22836 -0.20891 -0.18440</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.08534 -0.02727 -0.01013 0.01720 0.03049 0.05134 0.06789 0.07526 0.07602 0.08100 0.08551 0.09182 0.09835 0.10017 0.10853 0.11102 0.11739 0.12083 0.12177 0.12361 0.12886 0.13143 0.13819 0.14051 0.14266 0.14704 0.15113 0.15288 0.15569 0.16113 0.16602 0.16963 0.17363 0.17731 0.18290 0.18994 0.19194 0.19458 0.19864 0.20220 0.20296 0.21081 0.21481 0.22114 0.22320 0.22478 0.23320 0.24049 0.24592 0.25375 0.25839 0.26702 0.26878 0.27167 0.28042 0.28372 0.28962 0.29297 0.30055 0.30306 0.31113 0.31598 0.32240 0.32867 0.33960 0.34298 0.34528 0.35089 0.36596 0.37322 0.37529 0.38077 0.38519 0.39379 0.39519 0.40144 0.41178 0.42409 0.42512 0.42756 0.43147 0.43829 0.44274 0.45774 0.45985 0.46748 0.47434 0.48119 0.48756 0.50025 0.51264 0.51450 0.52434 0.53209 0.53772 0.54020 0.54428 0.55217 0.56564 0.57860 0.59697 0.60456 0.61169 0.61625 0.62861 0.63061 0.63677 0.66019 0.66890 0.67663 0.68788 0.72076 0.72803 0.75451 0.78089 0.80308 0.81415 0.81604 0.83776 0.85617 0.86588 0.87957 0.88809 0.89345 0.90315 0.91251 0.93163 0.94389 0.94694 0.94875 0.96347 0.96987 0.98474 0.99021 0.99507 1.00808 1.01333 1.02108 1.03699 1.05805 1.07908 1.08818 1.10373 1.12168 1.12710 1.13541 1.13949 1.15079 1.16089 1.16959 1.18707 1.19445 1.20775 1.21820 1.22502 1.23971 1.25844 1.26598 1.27227 1.31560 1.32056 1.32512 1.33507 1.34297 1.35606 1.43192 1.44617 1.47929 1.50952 1.56366 1.64913 1.70841 1.77848 1.85736 22.36671 22.42311 22.51178 22.53941 22.58266 22.59137 22.59680 22.61840 22.63706 22.63979 22.65709 22.66910 22.67910 22.68206 22.70662 22.73127 22.74113 22.75079 22.76335 22.77696 41.55461 41.56877 41.59238</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O C C C C C C C C 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 H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.271075 -0.452178 -0.236455 -0.129206 0.280765 -0.136385 -0.103572 0.170762 0.050517 -0.555694 -0.434320 -0.482966 -0.489302 0.531671 -0.635776 -0.795646 -0.465656 -0.789932 -0.555689 0.209441 -0.581262 0.181071 -0.536744 0.264496 0.259905 0.207547 0.221263 0.231622 0.233776 0.194791 0.241044 0.245208 0.225431 0.219662 0.224273 0.237116 0.226467 0.237884 0.247637 0.208278 0.241908 0.209472 0.257345 0.226495 0.247278 0.230477 0.255985 0.343315 0.288956</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.271075 -0.108862 -0.236455 0.135290 0.280765 0.123519 0.103975 0.170762 0.050517 -0.102809 -0.005753 0.003286 -0.044209 0.531671 -0.174388 -0.083658 -0.015470 -0.096619 -0.077935 0.209441 -0.325276 0.181071 -0.247787</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">-2.18376438e+00 1.70739209e-01 8.02215142e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90009027e+02 1.03877788e+01 1.99655525e+02 -1.86911758e+01 -1.61507216e+00 1.62600283e+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">-9.4812 0.0005 0.0007 0.0008 4.6355 13.1650 34.0756 52.6807 68.3494</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">33.8188 52.6537 68.3388 85.0793 101.8681 144.0133 153.4558 168.4854 184.7163 187.6747 204.3891 212.1942 228.6182 235.8484 248.9351 264.9046 274.5668 283.0557 287.0953 320.3723 333.2826 360.2263 371.0390 385.8198 396.2917 403.2858 428.0144 432.0429 457.7457 486.0326 496.9945 506.1579 525.7787 552.2612 559.9546 571.5681 596.5280 625.6910 639.3270 647.4098 664.0682 670.6236 724.6827 749.6944 772.8837 787.6013 823.4563 835.6589 841.1045 881.6159 888.3361 907.4519 911.9243 934.9763 938.0698 949.6410 956.5767 965.4495 982.1802 994.1891 1005.1371 1019.2339 1023.5543 1032.9337 1040.3537 1056.1275 1074.1056 1081.4907 1109.2767 1116.1554 1131.2602 1134.3501 1151.4820 1161.1650 1172.1913 1183.8076 1194.2189 1200.1313 1210.4016 1215.8872 1223.9715 1237.3266 1249.9307 1269.9353 1271.1546 1277.1440 1286.5498 1293.2417 1315.7618 1316.9126 1321.0493 1324.4332 1329.7939 1337.5577 1342.8430 1343.2466 1346.5406 1357.8077 1375.5677 1382.3959 1393.0382 1443.7139 1451.0833 1457.1018 1461.7966 1468.1363 1470.4262 1474.3116 1476.5094 1488.9005 1490.2383 1498.4517 1583.4853 1626.6950 2129.8539 2880.6967 2951.1853 2952.9364 2957.3542 2973.4137 2977.4554 2984.4357 2989.1585 2993.1513 2995.3908 3000.8586 3033.8776 3039.6977 3044.0947 3060.0156 3061.1203 3061.5556 3064.1965 3078.4482 3081.4364 3098.1107 3099.3419 3100.9452 3118.3830 3427.4663 3551.8331</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">6.9839 3.9388 4.7463 3.9313 3.1186 4.4615 2.5863 3.2312 4.1950 2.8773 1.2889 2.4995 1.9915 1.8171 2.2046 2.4704 2.7259 1.7389 2.0587 2.9957 2.4305 3.0046 2.8768 2.6085 3.3802 3.3720 4.3901 4.2000 3.3674 3.9772 4.0443 4.2794 2.7167 2.8714 2.9791 4.1775 4.7507 3.3334 1.4035 3.0141 1.2490 3.5753 3.1055 2.6120 2.1634 2.0100 2.1583 2.3741 2.7369 1.5796 2.0896 1.9024 2.6832 2.7588 2.1848 1.8582 1.6688 2.3213 2.4963 2.7684 3.0292 3.3064 2.1708 2.0479 2.2356 2.3300 2.4432 2.1407 2.0067 2.1397 2.7522 1.7809 1.6610 1.8824 1.8401 1.6243 2.0848 2.0364 1.7264 1.7547 1.1838 1.6765 1.4369 1.4955 1.5468 2.0592 1.5032 1.3778 1.5510 1.4853 1.4159 1.3201 1.6322 1.3727 1.4881 1.6615 1.4313 1.3037 1.4355 1.2466 1.2008 1.0785 1.0868 1.0730 1.0826 1.0809 1.0881 1.0601 1.0653 1.0669 1.0637 1.0580 9.9921 7.8402 6.0772 1.0817 1.0679 1.0662 1.0764 1.0626 1.0677 1.0631 1.0406 1.0381 1.0739 1.0627 1.0617 1.0945 1.1000 1.0993 1.0934 1.1010 1.0979 1.0987 1.0984 1.1000 1.1002 1.1029 1.0912 1.1585 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0047 0.0064 0.0131 0.0168 0.0191 0.0545 0.0359 0.0540 0.0843 0.0597 0.0317 0.0663 0.0613 0.0596 0.0805 0.1021 0.1211 0.0821 0.1000 0.1812 0.1591 0.2297 0.2333 0.2288 0.3128 0.3231 0.4739 0.4619 0.4157 0.5536 0.5886 0.6460 0.4425 0.5160 0.5503 0.8041 0.9960 0.7689 0.3380 0.7443 0.3245 0.9474 0.9609 0.8649 0.7614 0.7346 0.8623 0.9768 1.1408 0.7233 0.9716 0.9230 1.3147 1.4209 1.1327 0.9873 0.8997 1.2748 1.4188 1.6122 1.8031 2.0237 1.3399 1.2874 1.4256 1.5312 1.6608 1.4752 1.4548 1.5706 2.0751 1.3501 1.2976 1.4953 1.4896 1.3411 1.7518 1.7281 1.4902 1.5284 1.0449 1.5122 1.3226 1.4210 1.4726 1.9789 1.4659 1.3576 1.5821 1.5177 1.4558 1.3643 1.7006 1.4470 1.5810 1.7663 1.5290 1.4161 1.6003 1.4036 1.3729 1.3245 1.3483 1.3422 1.3630 1.3727 1.3862 1.3577 1.3683 1.3934 1.3918 1.3996 14.7616 12.2233 16.2425 5.2888 5.4797 5.4778 5.5466 5.5351 5.5767 5.5788 5.4781 5.4797 5.6770 5.6384 5.7577 5.9583 6.0054 6.0647 6.0364 6.0805 6.0738 6.1347 6.1447 6.2204 6.2268 6.2485 6.2522 8.0187 7.9257</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">1.7925 0.2362 3.2769 0.3825 0.7992 1.4554 0.1360 2.8962 3.7265 4.3276 0.3563 0.5881 1.5118 0.5094 3.1760 10.4337 2.4613 71.2930 52.0564 3.6828 15.9440 5.0050 5.8107 14.2823 3.6480 19.4743 1.1187 15.5350 4.2554 1.8522 5.1047 4.3421 0.2425 4.7790 0.6914 2.8350 1.8215 8.2417 52.0868 14.2464 57.7850 11.0721 2.8365 1.7244 4.7247 11.5101 3.3745 3.2070 4.3722 5.0498 41.9878 10.1199 4.6783 31.7104 20.5703 7.2633 9.4616 22.1369 24.1794 70.3801 22.5661 63.2288 6.0374 25.1857 8.8652 8.5532 14.7227 0.6649 2.7349 13.8265 0.9958 5.4407 5.5274 3.1651 5.9076 1.6296 6.6227 18.3519 2.7801 8.8647 4.1818 28.8484 13.9695 29.3060 14.0271 35.0333 2.7486 8.4734 10.8790 9.5803 6.9658 7.2824 11.6206 1.5430 2.8388 4.7837 2.1408 2.3401 2.6620 15.6803 28.9707 17.7194 17.3745 9.7500 2.9046 15.0020 9.9899 10.2441 3.5261 4.7967 9.3814 12.4900 177.7206 170.2346 2.9925 33.1495 33.5085 17.0414 18.7859 23.8542 7.3047 33.4023 8.7953 7.6086 41.4142 43.2142 24.0542 42.3102 35.3095 8.0391 21.4996 34.7779 22.5406 34.6200 24.7242 21.9598 15.0262 16.4024 10.7142 81.5614 9.0549</array>
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                  <bond atomRefs2="a9 a20" order="S"/>
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                  <bond atomRefs2="a18 a43" order="S"/>
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                  <bond atomRefs2="a19 a45" order="S"/>
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                  <bond atomRefs2="a23 a49" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2121999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O3/c1-4-20(22)10-8-16-15-6-5-13-11-14(21)7-9-18(13,2)17(15)23-12-19(16,20)3/h1,11,15-17,22H,5-10,12H2,2-3H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
