<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6977"
                        y3="0.1197"
                        z3="-0.4525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2306"
                        y3="1.7102"
                        z3="-1.1155"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.6748"
                        y3="-0.6276"
                        z3="0.0047"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.0392"
                        y3="-2.0379"
                        z3="0.7103"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.6678"
                        y3="0.3398"
                        z3="-0.1262"/>
                  <atom elementType="C" id="a6" x3="4.1708" y3="0.6109" z3="0.1685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2730"
                        y3="-1.2586"
                        z3="-1.2634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.9870"
                        y3="-1.3394"
                        z3="1.2392"/>
                  <atom elementType="C" id="a9" x3="2.8276" y3="1.3504" z3="0.0387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9323"
                        y3="-0.5139"
                        z3="-1.3890"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6472"
                        y3="-0.5945"
                        z3="1.1068"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4072"
                        y3="-0.2341"
                        z3="-1.0943"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.1226"
                        y3="-0.3144"
                        z3="1.3957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2294"
                        y3="-2.1746"
                        z3="-0.0290"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3333"
                        y3="1.0791"
                        z3="-0.2548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.0366"
                        y3="1.8924"
                        z3="1.0033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2719"
                        y3="2.6632"
                        z3="0.8883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9608"
                        y3="0.6253"
                        z3="-0.6193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9680"
                        y3="-0.3722"
                        z3="-0.0889"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4124"
                        y3="0.0619"
                        z3="-0.3078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.3796"
                        y3="-0.9858"
                        z3="0.1852"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9835"
                        y3="1.3368"
                        z3="0.2843"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4483"
                        y3="-1.8587"
                        z3="-2.1633"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9600"
                        y3="-1.9976"
                        z3="2.1150"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7126"
                        y3="1.9677"
                        z3="0.9350"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8627"
                        y3="2.0346"
                        z3="-0.8187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9480"
                        y3="0.1242"
                        z3="-2.2819"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1310"
                        y3="-1.2481"
                        z3="-1.5407"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8326"
                        y3="-1.3258"
                        z3="1.0320"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.4962"
                        y3="-0.0406"
                        z3="2.0390"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.4592"
                        y3="0.4164"
                        z3="-1.9760"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.3717"
                        y3="-0.7517"
                        z3="-1.0233"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.0821"
                        y3="-0.8339"
                        z3="1.5103"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9710"
                        y3="0.2777"
                        z3="2.3066"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1731"
                        y3="-2.7267"
                        z3="0.0610"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.4337"
                        y3="-2.9208"
                        z3="-0.1440"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.3725"
                        y3="1.7403"
                        z3="-1.1313"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.0687"
                        y3="1.2606"
                        z3="1.8902"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8199"
                        y3="2.6274"
                        z3="1.2036"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.2530"
                        y3="3.4011"
                        z3="1.7062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.3245"
                        y3="3.3000"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.1746"
                        y3="2.1013"
                        z3="1.1357"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.7906"
                        y3="-1.3283"
                        z3="-0.5959"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.7780"
                        y3="-0.5092"
                        z3="0.9822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.6081"
                        y3="0.9963"
                        z3="0.2297"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.5969"
                        y3="0.2263"
                        z3="-1.3753"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.2939"
                        y3="-1.3116"
                        z3="0.3380"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/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-14779.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=000064170.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000064170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 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="47">15.9949146 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 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="47">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="47">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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 18 18 21 47 21 9 10 11 15 9 12 13 22 10 12 14 23 11 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 17 38 39 40 41 42 19 20 43 44 21 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4221 1.3707 1.2231 1.3559 0.9809 1.2241 1.5471 1.5471 1.5471 1.531 1.5388 1.5377 1.5377 1.0958 1.5388 1.5377 1.5378 1.0958 1.5387 1.5378 1.5377 1.0959 1.0944 1.0975 1.0976 1.0973 1.0973 1.0948 1.0969 1.0969 1.0971 1.097 1.097 1.0969 1.5272 1.0986 1.523 1.094 1.0927 1.1017 1.0935 1.0917 1.5135 1.524 1.0967 1.0964 1.5087 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">15 21 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 25 5 5 5 7 7 27 5 5 5 8 8 29 6 6 6 7 7 31 6 6 6 8 8 33 7 7 7 8 8 35 1 1 1 5 5 16 15 15 15 17 17 38 16 16 16 40 40 41 1 1 2 18 18 18 20 20 43 19 19 19 21 21 45 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">18 47 10 11 15 11 15 15 12 13 22 13 22 22 12 14 23 14 23 23 13 14 24 14 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 8 35 36 35 36 36 5 16 37 16 37 37 17 38 39 38 39 39 40 41 42 41 42 42 2 19 19 20 43 44 43 44 44 21 45 46 45 46 46 4 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">115.8567 111.928 108.6196 108.6329 110.3011 108.6361 110.2993 110.3005 109.2083 109.2164 109.7513 109.2411 109.6808 109.7259 109.2191 109.214 109.7184 109.2385 109.7056 109.7283 109.2141 109.2226 109.76 109.2416 109.7063 109.6795 110.4527 112.1463 110.3607 107.0806 109.7294 106.9507 110.4501 110.2227 110.9286 109.5905 108.8873 106.6761 110.447 110.9797 112.0179 109.2479 106.9636 107.0284 110.0614 109.9683 109.9575 109.9786 109.9551 106.8683 110.061 109.9308 110.0137 109.929 110.0132 106.841 110.0574 109.9529 109.9765 109.9551 109.9744 106.8733 108.5315 109.4474 108.7217 110.9347 109.0585 110.1003 111.9772 112.2715 111.7138 105.7119 106.8166 107.9908 105.5558 113.4116 115.6462 102.3124 100.9923 116.3508 125.437 109.1155 125.4474 113.1187 107.7536 108.0218 109.5872 109.8858 108.341 111.2752 109.984 110.0142 108.5082 108.3365 108.6584 123.3522 112.6703 123.9689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="163">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">18 18 18 15 15 47 47 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 12 12 12 22 22 22 12 12 12 14 14 14 23 23 23 10 10 10 14 14 14 23 23 23 10 10 10 12 12 12 23 23 23 13 13 13 14 14 14 24 24 24 11 11 11 14 14 14 24 24 24 11 11 11 13 13 13 24 24 24 1 1 1 5 5 5 37 37 37 15 15 15 38 38 38 39 39 39 1 1 1 2 2 2 18 18 18 43 43 43 44 44 44 19 19 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 3 3 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">15 15 15 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">5 16 37 2 19 4 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 16 37 1 16 37 1 16 37 5 25 26 5 25 26 5 25 26 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 5 27 28 5 27 28 5 27 28 6 31 32 6 31 32 6 31 32 8 35 36 8 35 36 8 35 36 5 29 30 5 29 30 5 29 30 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">-178.5014 60.3004 -59.9965 30.0035 -149.8862 -0.3862 -179.3551 -59.013 -178.369 62.501 58.9863 -60.3698 -179.4997 179.9916 60.6355 -58.4944 59.0032 -62.2433 179.8331 -58.994 179.7595 61.8359 179.9997 58.7532 -59.1704 -58.9987 179.6847 60.1218 58.9901 -62.3265 178.1106 179.9957 58.6791 -60.8838 177.9256 -61.796 59.6339 57.9381 178.2165 -60.3536 -62.0697 58.2088 179.6386 59.7158 -177.9067 -62.1711 -59.6906 62.6869 178.4225 179.9825 -57.6401 58.0955 -59.8307 61.481 178.8939 59.5604 -179.1279 -61.715 179.8594 -58.8289 58.5841 59.8303 -178.9444 -61.5537 -59.5558 61.6696 179.0602 -179.8272 -58.6018 58.7889 -59.7051 61.916 178.2555 59.7031 -178.6758 -62.3363 -179.9887 -58.3676 57.9719 59.8292 -61.4763 -178.894 -59.5638 179.1306 61.7129 -179.8793 58.8151 -58.6026 -59.8331 178.8972 61.476 59.5631 -61.7066 -179.1278 179.8647 58.5951 -58.8261 59.7141 -177.9474 -62.4286 -59.6999 62.6386 178.1573 -179.9791 -57.6406 57.8781 -59.8445 178.9291 61.5397 59.5577 -61.6686 -179.058 179.8157 58.5894 -58.8 59.8364 -178.8952 -61.474 -59.5606 61.7078 179.129 -179.835 -58.5666 58.8546 -61.5532 57.1871 178.677 178.7141 -62.5456 58.9443 57.898 176.6383 -61.8719 -165.4102 -54.2033 83.9062 72.0365 -176.7566 -38.6472 -42.8112 68.3957 -153.4949 -176.4413 -55.1473 61.7002 3.669 124.963 -118.1895 177.7078 -62.0217 57.6325 57.4542 177.7248 -62.621 -61.4853 58.7852 178.4394 179.9609 0.9995 58.8227 -120.1387 -58.976 122.0625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 13860 LenP2D= 44170.</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= 262 RedAO= T EigKep= 1.13D-03 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 26 out of a maximum of 282</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00117 0.00138 0.00237 0.00278 0.00453 0.00534 0.00728 0.00929 0.00947 0.00980 0.01083 0.01093 0.01119 0.02107 0.02255 0.02741 0.02765 0.03459 0.03656 0.03788 0.03895 0.03980 0.04117 0.04147 0.04379 0.04396 0.04467 0.04612 0.04643 0.04657 0.04689 0.04703 0.04721 0.04825 0.04938 0.04983 0.05137 0.05156 0.05223 0.05265 0.05395 0.05441 0.05578 0.05613 0.06099 0.06262 0.06433 0.07173 0.07235 0.07714 0.07730 0.07767 0.07769 0.07825 0.07902 0.07914 0.08005 0.08128 0.08687 0.08717 0.08753 0.08989 0.09091 0.09162 0.09396 0.09646 0.09699 0.12191 0.12881 0.13247 0.14762 0.14945 0.15829 0.16003 0.16075 0.16143 0.19130 0.21432 0.21979 0.22397 0.22986 0.24698 0.24825 0.24908 0.24986 0.25036 0.25155 0.25457 0.25507 0.25773 0.26220 0.26276 0.26373 0.28354 0.28516 0.28603 0.28768 0.29539 0.30026 0.30602 0.30932 0.31368 0.31775 0.33264 0.33663 0.33824 0.33951 0.33969 0.33977 0.33997 0.34007 0.34015 0.34023 0.34023 0.34029 0.34045 0.34081 0.34123 0.34146 0.34153 0.34180 0.34266 0.34307 0.34363 0.34402 0.34447 0.34572 0.35269 0.36427 0.42852 0.51011 0.51966 0.53916 0.90099 0.93610</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02809074D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097927 0.00000074</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="310">2.86038 2.62623 2.37069 2.64961 1.88211 2.36485 2.95220 2.95026 2.94305 2.94041 2.93599 2.93159 2.93544 2.09414 2.93093 2.93259 2.93449 2.09391 2.93560 2.93472 2.93437 2.09412 2.09299 2.09749 2.09631 2.09229 2.09200 2.09465 2.09536 2.09493 2.09484 2.09591 2.09479 2.09496 2.90867 2.09623 2.91709 2.08970 2.09080 2.08805 2.08958 2.08708 2.87574 2.90582 2.08479 2.09338 2.86086 2.09413 2.08558 2.07137 1.90489 1.88562 1.89741 1.91181 1.89581 1.90670 1.96483 1.91585 1.90858 1.90185 1.90954 1.91430 1.91367 1.91007 1.90664 1.90502 1.91334 1.91400 1.91470 1.90747 1.91742 1.90442 1.90904 1.91225 1.91320 1.92583 1.92600 1.91733 1.90091 1.91948 1.87354 1.93522 1.91170 1.90976 1.92349 1.91230 1.87018 1.92524 1.91059 1.92349 1.92777 1.90501 1.87103 1.90747 1.92203 1.92036 1.92042 1.92252 1.87088 1.91158 1.91861 1.92052 1.92205 1.92046 1.87033 1.90832 1.92150 1.92033 1.92060 1.92018 1.87274 1.87791 1.84929 1.86215 2.04298 1.90216 1.92019 1.97212 1.91084 1.88916 1.91454 1.90615 1.86800 1.93434 1.94192 1.93835 1.88491 1.87919 1.88271 2.17258 1.92066 2.18972 1.95203 1.90812 1.88891 1.95610 1.90883 1.84570 1.95583 1.90878 1.95770 1.88930 1.90437 1.84333 2.12709 1.93920 2.21671 -2.05657 2.02852 -0.01741 0.03808 -3.08161 0.02192 -3.10011 -1.02669 -3.12832 1.09247 1.02761 -1.07401 -3.13641 -3.10203 1.07953 -0.98287 1.03048 -1.09610 -3.14140 -1.02485 3.13176 1.08645 3.10907 0.98249 -1.06282 -1.03103 3.12744 1.07371 1.01679 -1.10792 3.12153 3.13069 1.00598 -1.04775 3.10753 -1.09758 1.09467 1.04526 3.12335 -0.96759 -1.06241 1.01567 -3.07527 1.05189 -3.11468 -1.06600 -1.04309 1.07352 3.12221 -3.13463 -1.01801 1.03068 -1.04534 1.06619 3.12477 1.04906 -3.12260 -1.06402 -3.13442 -1.02289 1.03568 1.04852 -3.12065 -1.06473 -1.05032 1.06369 3.11961 3.13278 -1.03640 1.01952 -1.04949 1.07017 3.12389 1.04543 -3.11809 -1.06437 3.13896 -1.02456 1.02916 1.03976 -1.07275 -3.13165 -1.05105 3.11962 1.06071 3.12899 1.01648 -1.04243 -1.04317 3.12805 1.06754 1.04974 -1.06223 -3.12274 -3.13073 1.04049 -1.02002 1.05100 -3.11768 -1.06478 -1.04365 1.07086 3.12375 -3.14151 -1.02700 1.02589 -1.05161 3.11965 1.06168 1.04819 -1.06374 -3.12171 -3.13745 1.03381 -1.02416 1.04784 -3.12283 -1.06295 -1.04585 1.06667 3.12654 3.14037 -1.03030 1.02958 -1.12596 1.01345 3.04393 3.06389 -1.07988 0.95060 0.88065 3.02006 -1.23264 -3.09859 -1.00097 1.09656 1.04726 -3.13832 -1.04078 -0.99495 1.10266 -3.08299 -2.80639 -0.62947 1.37297 0.35738 2.53429 -1.74646 -2.79046 -0.69539 1.34362 1.34273 -2.84538 -0.80637 -0.69827 1.39680 -2.84737 -2.85364 0.30875 1.32314 -1.79765 -0.67474 2.48765</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">0.000033 0.000004 0.005759 0.000979</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">-3.374411e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">15 18 18 21 47 21 9 10 11 15 9 12 13 22 10 12 14 23 11 13 14 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 17 38 39 40 41 42 19 20 43 44 21 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.5137 1.3898 1.2545 1.4021 0.996 1.2514 1.5622 1.5612 1.5574 1.556 1.5537 1.5513 1.5534 1.1082 1.551 1.5519 1.5529 1.1081 1.5535 1.553 1.5528 1.1082 1.1076 1.1099 1.1093 1.1072 1.107 1.1084 1.1088 1.1086 1.1085 1.1091 1.1085 1.1086 1.5392 1.1093 1.5437 1.1058 1.1064 1.105 1.1058 1.1044 1.5218 1.5377 1.1032 1.1078 1.5139 1.1082 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">15 21 9 9 9 10 10 11 9 9 9 12 12 13 10 10 10 12 12 14 11 11 11 13 13 14 5 5 5 6 6 25 5 5 5 7 7 27 5 5 5 8 8 29 6 6 6 7 7 31 6 6 6 8 8 33 7 7 7 8 8 35 1 1 1 5 5 16 15 15 15 17 17 38 16 16 16 40 40 41 1 1 2 18 18 18 20 20 43 19 19 19 21 21 45 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">18 47 10 11 15 11 15 15 12 13 22 13 22 22 12 14 23 14 23 23 13 14 24 14 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 8 35 36 35 36 36 5 16 37 16 37 37 17 38 39 38 39 39 40 41 42 41 42 42 2 19 19 20 43 44 43 44 44 21 45 46 45 46 46 4 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.6808 109.1413 108.0378 108.7116 109.5421 108.624 109.2429 112.5757 109.772 109.353 108.9676 109.4069 109.6822 109.6449 109.4369 109.2434 109.1502 109.6272 109.6641 109.7034 109.2911 109.8595 109.1154 109.3794 109.5635 109.6178 110.342 110.3516 109.8553 108.9128 109.9783 107.3467 110.8809 109.5298 109.424 110.2069 109.5676 107.1529 110.308 109.4677 110.2074 110.4534 109.1511 107.2021 109.2898 110.1252 110.0284 110.032 110.1521 107.1933 109.5252 109.9275 110.0385 110.1258 110.034 107.162 109.3389 110.0929 110.0264 110.0426 110.0182 107.3012 107.592 105.9621 106.6915 117.0566 108.9873 110.0151 112.9974 109.4813 108.2407 109.6943 109.2129 107.0286 110.829 111.2646 111.0603 107.9986 107.6684 107.8697 124.4784 110.0457 125.4629 111.845 109.3247 108.2271 112.0765 109.3717 105.7469 112.0638 109.3728 112.1676 108.2482 109.1079 105.6097 121.8735 111.105 127.0106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="162">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">18 18 18 15 15 47 47 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 22 22 9 9 9 13 13 13 22 22 22 9 9 9 12 12 12 22 22 22 12 12 12 14 14 14 23 23 23 10 10 10 14 14 14 23 23 23 10 10 10 12 12 12 23 23 23 13 13 13 14 14 14 24 24 24 11 11 11 14 14 14 24 24 24 11 11 11 13 13 13 24 24 24 1 1 1 5 5 5 37 37 37 15 15 15 38 38 38 39 39 39 1 1 1 2 2 2 18 18 18 43 43 43 44 44 44 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 3 3 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 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">15 15 15 18 18 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">5 16 37 2 19 4 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 1 16 37 1 16 37 1 16 37 5 25 26 5 25 26 5 25 26 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 5 27 28 5 27 28 5 27 28 6 31 32 6 31 32 6 31 32 8 35 36 8 35 36 8 35 36 5 29 30 5 29 30 5 29 30 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 3 4 3 4 3</array>
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                     </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="-0.6977"
                                 y3="0.1197"
                                 z3="-0.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.2306"
                                 y3="1.7102"
                                 z3="-1.1155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.6748"
                                 y3="-0.6276"
                                 z3="0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.0392"
                                 y3="-2.0379"
                                 z3="0.7103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.6678"
                                 y3="0.3398"
                                 z3="-0.1262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="4.1708" y3="0.6109" z3="0.1685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2730"
                                 y3="-1.2586"
                                 z3="-1.2634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.9870"
                                 y3="-1.3394"
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                              <property dictRef="g:atomicType">
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                              </property>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9323"
                                 y3="-0.5139"
                                 z3="-1.3890">
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6472"
                                 y3="-0.5945"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4072"
                                 y3="-0.2341"
                                 z3="-1.0943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.1226"
                                 y3="-0.3144"
                                 z3="1.3957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2294"
                                 y3="-2.1746"
                                 z3="-0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3333"
                                 y3="1.0791"
                                 z3="-0.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.0366"
                                 y3="1.8924"
                                 z3="1.0033">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2719"
                                 y3="2.6632"
                                 z3="0.8883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9608"
                                 y3="0.6253"
                                 z3="-0.6193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9680"
                                 y3="-0.3722"
                                 z3="-0.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.4124"
                                 y3="0.0619"
                                 z3="-0.3078">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.3796"
                                 y3="-0.9858"
                                 z3="0.1852">
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                                 id="a22"
                                 x3="4.9835"
                                 y3="1.3368"
                                 z3="0.2843">
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                                 id="a23"
                                 x3="3.4483"
                                 y3="-1.8587"
                                 z3="-2.1633">
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                                 id="a24"
                                 x3="2.9600"
                                 y3="-1.9976"
                                 z3="2.1150">
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                                 id="a25"
                                 x3="2.7126"
                                 y3="1.9677"
                                 z3="0.9350">
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                                 id="a26"
                                 x3="2.8627"
                                 y3="2.0346"
                                 z3="-0.8187">
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                                 id="a27"
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                                 y3="0.1242"
                                 z3="-2.2819">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1310"
                                 y3="-1.2481"
                                 z3="-1.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8326"
                                 y3="-1.3258"
                                 z3="1.0320">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.4962"
                                 y3="-0.0406"
                                 z3="2.0390">
                              <property dictRef="g:atomicType">
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                                 id="a31"
                                 x3="4.4592"
                                 y3="0.4164"
                                 z3="-1.9760">
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                                 id="a32"
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                                 y3="-0.7517"
                                 z3="-1.0233">
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                                 z3="1.5103">
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                                 id="a34"
                                 x3="3.9710"
                                 y3="0.2777"
                                 z3="2.3066">
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                                 id="a35"
                                 x3="4.1731"
                                 y3="-2.7267"
                                 z3="0.0610">
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                           <atom elementType="H"
                                 id="a36"
                                 x3="2.4337"
                                 y3="-2.9208"
                                 z3="-0.1440">
                              <property dictRef="g:atomicType">
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                                 y3="1.7403"
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                                 y3="2.6274"
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                                 id="a40"
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                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
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                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
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                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
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                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.306305 0.000000 6.040961 5.145004 0.000000 4.985576 5.026931 2.272005 0.000000 2.398021 4.249027 8.399522 7.164987 0.000000 4.932465 6.620803 10.917314 9.598635 2.534828 0.000000 4.280622 6.255019 10.048132 8.578780 2.534714 2.520201 0.000000 4.309041 6.485987 9.766321 8.073879 2.534624 2.520209 2.520185 0.000000 3.766117 5.200675 9.706145 8.591750 1.547139 1.538796 2.949699 2.949853 0.000000 2.862758 4.727701 8.719948 7.438511 1.547071 2.949892 1.538775 2.949793 2.513067 0.000000 2.905177 5.028677 8.394725 6.851902 1.547136 2.949907 2.949933 1.538658 2.513328 2.513324 0.000000 5.157236 6.916729 11.143310 9.784925 2.961569 1.537717 1.537727 2.946842 2.507881 2.508040 3.548567 0.000000 5.180693 7.125186 10.891135 9.347663 2.961452 1.537701 2.946888 1.537760 2.507994 3.548488 2.507892 2.507498 0.000000 4.567853 6.788502 10.024346 8.302710 2.961461 2.946905 1.537758 1.537741 3.548472 2.507986 2.508010 2.507512 2.507573 0.000000 1.422144 2.777170 7.217592 6.285767 1.531010 3.889062 3.888952 3.888869 2.526119 2.526036 2.526109 4.361871 4.361741 4.361759 0.000000 2.408530 3.108489 7.238128 6.426263 2.519355 4.408032 5.053812 4.382356 3.002315 3.886780 2.964695 5.293777 4.660401 5.272580 1.527188 0.000000 2.932037 2.417132 6.387601 6.026987 3.881911 5.861146 6.377025 5.855098 4.387615 5.054400 4.379669 6.676618 6.182571 6.671390 2.528382 1.523000 0.000000 1.370721 1.223117 4.917411 4.282174 3.673064 6.182019 5.599697 5.638687 4.887485 4.128734 4.181507 6.443261 6.476960 5.926725 2.366789 2.868446 2.626876 0.000000 2.351262 2.435992 3.716767 2.775454 4.690307 7.210770 6.412116 6.177487 6.047529 5.071812 4.772755 7.444694 7.244583 6.454456 3.610038 3.917772 3.611832 1.513533 0.000000 3.717967 2.851232 2.385691 2.416312 6.089256 8.613918 7.856352 7.688171 7.361922 6.461869 6.257053 8.859545 8.711472 7.967231 4.853779 4.986313 4.249724 2.534718 1.524025 0.000000 4.852729 4.344702 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4.978158 4.144540 0.000000 4.059235 5.112243 9.936257 9.020151 2.186250 2.170855 3.348324 3.954021 1.097496 2.772316 3.478097 2.758339 3.465359 4.298309 2.762033 3.365523 4.517068 5.029119 6.349989 7.555107 8.835505 2.490246 4.160368 4.987454 1.761383 0.000000 3.216590 4.619154 8.952453 7.902462 2.184499 3.343976 2.169125 3.952188 2.768113 1.097583 3.477111 2.754349 4.294880 3.464394 2.761924 4.191959 5.183092 4.277155 5.405804 6.660003 7.811044 4.155724 2.489349 4.985871 3.785704 2.574346 0.000000 2.529664 4.498076 7.981466 6.615297 2.193260 3.951915 2.159900 3.343788 3.482120 1.097335 2.775412 3.458461 4.294637 2.747166 2.775919 4.187169 5.193480 3.730661 4.435845 5.827986 6.740582 4.985388 2.475953 4.155855 4.355677 3.781030 1.760703 0.000000 2.575855 4.817909 7.609460 5.923564 2.193903 3.954746 3.350959 2.164384 3.482631 2.780245 1.097255 4.300084 3.461114 2.755147 2.772850 3.315306 4.512393 3.786379 4.075577 5.588452 6.278861 4.987832 4.163630 2.479926 3.793541 4.340355 3.785307 2.591113 0.000000 3.323622 5.187023 8.440864 6.961760 2.205049 3.328169 3.942891 2.132849 2.776456 3.487890 1.094807 4.281230 2.717863 3.440140 2.804921 2.634311 4.036957 4.411443 4.956511 6.358422 7.183774 4.139742 4.977500 2.445063 2.594555 3.786849 4.347581 3.795481 1.762428 0.000000 5.385416 6.867882 11.356895 10.171499 3.349558 2.172530 2.172670 3.948128 2.755629 2.755948 4.293358 1.096927 3.466371 3.466482 4.519375 5.533010 6.789538 6.565110 7.703657 9.034038 10.170493 2.496194 2.496614 4.981092 3.732434 2.550829 2.546582 3.746593 5.023500 5.010833 0.000000 6.158146 7.991522 12.090920 10.632334 3.964219 2.172378 2.172358 3.339325 3.466859 3.466952 4.293476 1.096910 2.757362 2.757304 5.415524 6.289806 7.710589 7.471606 8.400459 9.843907 10.821540 2.494464 2.494898 4.149396 4.277954 3.755051 3.751399 4.300890 5.015703 4.990275 1.762030 0.000000 6.178028 8.175748 11.854707 10.224008 3.963981 2.172174 3.338656 2.172204 3.466921 4.292969 3.466794 2.756663 1.097112 2.756704 5.415371 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4.193521 2.683722 1.778056 0.000000 4.065102 2.823424 2.637977 3.102127 6.320172 8.787569 8.332206 8.010002 7.446577 6.904906 6.513734 9.194699 8.905201 8.458601 4.965786 4.793192 3.787155 2.804753 2.159682 1.095586 2.127419 9.597797 8.875982 8.354276 7.418471 7.615121 7.074683 6.411624 5.969678 6.450675 9.349723 10.208914 9.944322 8.856120 9.539322 8.066615 5.216535 4.840792 5.750839 4.384041 4.017638 2.822018 3.064096 2.486373 0.000000 4.008327 2.805144 2.636515 3.109977 6.389022 8.910881 8.009543 8.173284 7.641086 6.571038 6.769292 9.020241 9.165177 8.296253 5.127344 5.468359 4.702977 2.771238 2.160172 1.095730 2.125315 9.786294 8.348258 8.615954 7.861218 7.695803 6.608182 5.916929 6.138695 6.989603 9.077991 10.022643 10.155479 9.325660 9.364618 7.800620 5.200641 5.677840 6.462022 5.545869 4.695760 3.960844 2.507382 3.067110 1.780183 0.000000 6.795834 6.072968 0.980933 2.397872 9.124400 11.626009 10.687688 10.320360 10.469985 9.420277 9.002697 11.837577 11.508675 10.565004 8.015051 8.027731 7.236460 5.754126 4.447261 3.256778 1.947829 12.559915 11.043128 10.429324 10.547050 10.756000 9.712781 8.632062 8.156092 9.042936 12.102724 12.750845 12.440573 11.545529 11.557306 9.871578 8.381326 7.824900 9.060835 7.782929 7.550777 6.204147 4.599148 4.631651 3.542831 3.546032 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7020646 0.1366775 0.1273149</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-10.02448 -9.94614 -9.91707 -9.91173 -9.90280 -9.88963 -9.88944 -9.88655 -9.88648 -9.88280 -9.87747 -9.87629 -9.87599 -9.87515 -9.87499 -9.86931 -1.04172 -1.02810 -0.95483 -0.95046 -0.79430 -0.74712 -0.73056 -0.69417 -0.69306 -0.68892 -0.66098 -0.61780 -0.59895 -0.59734 -0.56912 -0.54570 -0.52584 -0.51636 -0.51253 -0.48266 -0.47139 -0.46715 -0.45875 -0.43694 -0.42293 -0.41658 -0.41291 -0.40265 -0.39923 -0.39782 -0.39284 -0.39097 -0.37837 -0.36508 -0.35758 -0.35661 -0.35023 -0.34484 -0.34199 -0.33961 -0.33873 -0.33169 -0.32494 -0.31740 -0.31242 -0.29878 -0.28933 -0.28533 -0.28178 -0.28006 -0.27515 -0.27479 -0.27093 -0.24134 -0.24079 -0.23738 -0.23538 -0.23227 -0.21847</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.04668 -0.03989 0.03575 0.06556 0.07254 0.08753 0.09489 0.10332 0.10593 0.10935 0.11479 0.12010 0.12364 0.12571 0.13188 0.13472 0.14015 0.15422 0.15644 0.16000 0.16424 0.16678 0.16997 0.17360 0.17678 0.17822 0.18076 0.19089 0.19334 0.19716 0.20207 0.20401 0.20773 0.20991 0.21200 0.21843 0.22178 0.22594 0.23289 0.23835 0.23977 0.24259 0.24400 0.25140 0.25922 0.26244 0.26836 0.27151 0.27883 0.28183 0.28359 0.28727 0.29265 0.29828 0.30026 0.31138 0.31539 0.32314 0.33664 0.34613 0.35610 0.36748 0.37218 0.37488 0.38356 0.38933 0.39699 0.40576 0.41262 0.41847 0.42613 0.42977 0.44141 0.45514 0.46843 0.47854 0.47920 0.48260 0.48451 0.49212 0.49905 0.50751 0.51289 0.52152 0.53033 0.53850 0.54467 0.55458 0.55875 0.56547 0.57307 0.58846 0.60649 0.60928 0.62328 0.63766 0.64644 0.66089 0.70079 0.70775 0.72159 0.72608 0.73537 0.75686 0.77486 0.79195 0.81105 0.82218 0.82990 0.83751 0.86219 0.86515 0.87931 0.89298 0.91584 0.92747 0.94361 0.95054 0.95852 0.96599 0.96967 0.98965 1.01620 1.02982 1.03611 1.05779 1.06480 1.06658 1.07432 1.08023 1.09020 1.09213 1.11066 1.12572 1.15259 1.15708 1.17764 1.18146 1.20393 1.21523 1.23519 1.24373 1.26123 1.26930 1.27168 1.28052 1.30413 1.31561 1.34686 1.39388 1.39986 1.42881 1.44734 1.48386 1.48825 1.53273 1.55161 1.57506 1.68335 1.75177 1.86799 22.38104 22.44802 22.46390 22.56717 22.59818 22.60877 22.61260 22.62481 22.67095 22.67353 22.69426 22.69567 22.70774 22.71209 22.72148 22.72436 22.74082 41.45244 41.52400 41.56507 41.59554</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">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</array>
                     <array dataType="xsd:string"
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                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" 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 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.340762 0.000000 6.079141 5.172916 0.000000 5.188402 4.932745 2.320590 0.000000 2.477118 3.893434 8.154986 7.564625 0.000000 5.033715 6.128802 10.451079 10.059184 2.557712 0.000000 4.351892 5.196137 8.645000 8.630857 2.563015 2.530910 0.000000 4.397268 6.173982 9.549691 8.943913 2.553051 2.537174 2.533708 0.000000 3.863565 4.916704 9.554547 9.011275 1.562214 1.553672 2.973282 2.973953 0.000000 2.917902 3.690321 7.539224 7.384600 1.561224 2.961898 1.550971 2.962776 2.527520 0.000000 2.991120 4.976256 8.563957 7.750645 1.557403 2.974388 2.979307 1.553452 2.535162 2.532968 0.000000 5.257613 5.992258 9.966704 9.910939 3.004659 1.551341 1.551856 2.974999 2.539929 2.532911 3.592301 0.000000 5.292849 6.855534 10.760180 10.183811 2.991929 1.553370 2.968186 1.552986 2.535037 3.573092 2.533574 2.533980 0.000000 4.649431 6.035728 9.013999 8.774124 2.998712 2.973734 1.552876 1.552807 3.588253 2.530713 2.542312 2.537441 2.534431 0.000000 1.513686 2.841976 7.412895 6.621943 1.556006 3.926891 3.926051 3.953505 2.547131 2.541618 2.589847 4.407038 4.428264 4.428804 0.000000 2.437595 3.868963 8.281289 7.120878 2.639922 4.598367 5.197804 4.608643 3.150453 3.970987 3.165010 5.464939 4.904578 5.472303 1.539215 0.000000 2.983569 3.755057 7.965392 6.661010 3.998597 6.031369 6.484389 6.105339 4.517472 5.104728 4.615630 6.803276 6.440180 6.867491 2.570730 1.543661 0.000000 1.389764 1.254505 4.936043 4.319714 3.522227 5.987630 4.973428 5.545256 4.820148 3.480993 4.262013 5.954154 6.437548 5.506326 2.498381 3.471075 3.527340 0.000000 2.386869 2.470795 3.749566 2.899630 4.694811 7.183357 5.889912 6.297737 6.130100 4.546932 5.067798 7.077176 7.418593 6.173507 3.815183 4.594618 4.516222 1.521786 0.000000 3.723950 2.882824 2.405547 2.477668 5.818275 8.178543 6.605769 7.439352 7.193891 5.340432 6.345474 7.835213 8.548631 7.057135 5.012536 5.932357 5.738503 2.534097 1.537662 0.000000 4.914075 4.288342 1.402148 1.251411 7.149990 9.561748 7.961405 8.605417 8.575207 6.746782 7.498471 9.251964 9.810740 8.256916 6.301705 7.042161 6.697771 3.850814 2.530856 1.513914 0.000000 5.964631 6.923700 11.437495 11.051375 3.514333 1.108175 3.497269 3.502081 2.182017 3.963826 3.973003 2.189234 2.190536 3.979003 4.722850 5.213092 6.585704 6.893721 8.161676 9.142785 10.550073 0.000000 4.955596 5.453991 8.457417 8.731319 3.518892 3.496880 1.108052 3.499806 3.972882 2.181931 3.979411 2.189361 3.974832 2.190767 4.718620 6.101795 7.284555 5.328286 6.126445 6.603629 7.942993 4.346904 0.000000 5.031763 6.994553 9.997343 9.265639 3.510630 3.501506 3.499257 1.108161 3.974499 3.965473 2.183737 3.978232 2.189136 2.189680 4.763825 5.232561 6.705620 6.229842 6.795766 7.989618 9.031164 4.349142 4.348903 0.000000 4.198230 5.447333 10.146633 9.378402 2.206969 2.180853 3.980972 3.365199 1.107567 3.503396 2.789592 3.496913 2.770019 4.335205 2.807603 2.821592 4.199624 5.280786 6.566745 7.756448 9.070674 2.491786 5.024460 4.181891 0.000000 4.140871 4.646688 9.534697 9.144131 2.202351 2.196418 3.370387 3.985959 1.109941 2.781392 3.506194 2.790480 3.504894 4.340646 2.755327 3.445801 4.556382 4.837266 6.269933 7.180992 8.621895 2.514025 4.185556 5.029848 1.786542 0.000000 3.252519 3.288132 7.470858 7.510676 2.196814 3.360983 2.196526 3.976891 2.777725 1.109333 3.501325 2.787076 4.328467 3.502530 2.743054 4.214608 5.141736 3.470611 4.697299 5.280698 6.766002 4.179414 2.515288 5.021983 3.795382 2.569585 0.000000 2.534530 3.361356 6.579342 6.455451 2.193850 3.970226 2.186695 3.351452 3.496031 1.107188 2.779028 3.496807 4.319674 2.770698 2.778553 4.230334 5.213366 2.923451 3.711371 4.459475 5.805945 5.015503 2.506059 4.170717 4.360733 3.791867 1.783524 0.000000 2.609972 4.748137 7.745756 6.870478 2.190942 3.986276 3.383038 2.200145 3.501429 2.789196 1.107034 4.348301 3.504749 2.801157 2.813760 3.457877 4.711766 3.824470 4.335993 5.635782 6.671971 5.027920 4.200705 2.520541 3.798151 4.357900 3.795531 2.576339 0.000000 3.394274 5.500797 9.201120 8.149578 2.201535 3.362165 3.985421 2.184412 2.786417 3.506609 1.108448 4.335914 2.768171 3.501922 2.844819 2.835203 4.304526 4.765488 5.567094 6.960563 8.039580 4.175217 5.029824 2.500896 2.581804 3.801083 4.361873 3.798412 1.783252 0.000000 5.483363 5.789326 9.953411 10.045029 3.397873 2.195415 2.194670 3.986045 2.791722 2.785737 4.344345 1.108816 3.504030 3.505683 4.554074 5.669699 6.860666 5.984437 7.212233 7.832752 9.305090 2.521697 2.518047 5.032033 3.792222 2.582562 2.579650 3.791656 5.073521 5.065925 0.000000 6.266556 7.042451 10.787169 10.805513 4.015020 2.194003 2.196046 3.369149 3.507498 3.502623 4.341538 1.108592 2.781832 2.786566 5.473490 6.484489 7.864450 6.973916 8.019585 8.740422 10.129440 2.524837 2.529346 4.190271 4.345695 3.800237 3.799638 4.350975 5.073704 5.055171 1.784702 0.000000 6.296475 7.799575 11.533990 11.059821 4.005053 2.194455 3.362749 2.196666 3.503265 4.324641 3.503657 2.780638 1.108543 2.783714 5.490573 6.013076 7.548058 7.396273 8.326475 9.393683 10.649079 2.524836 4.189160 2.525289 3.776755 4.358184 5.054552 5.044616 4.362318 3.777188 3.791644 2.567639 0.000000 5.543588 7.253971 11.288298 10.507008 3.379842 2.196307 3.979750 2.195910 2.783497 4.324236 2.780303 3.503160 1.109110 3.503888 4.590743 4.707407 6.229752 6.793167 7.782744 9.028056 10.245306 2.520545 5.028454 2.520580 2.557042 3.794722 5.052887 5.046050 3.790414 2.552560 4.358906 3.791750 1.784539 0.000000 5.757789 7.079485 9.898716 9.756157 4.010819 3.369488 2.196128 2.195420 4.339329 3.500566 3.509347 2.786634 2.783818 1.108517 5.491487 6.491352 7.921314 6.589359 7.221496 8.038532 9.214307 4.194022 2.529214 2.523360 5.055668 5.066290 4.358911 3.782300 3.810115 4.350690 3.796208 2.575921 2.572776 3.794122 0.000000 4.437249 5.863873 8.245176 8.023693 3.385975 3.983208 2.195341 2.195175 4.337033 2.780210 2.791274 3.505264 3.503380 1.108608 4.587102 5.678637 6.966427 5.193132 5.605231 6.435931 7.525163 5.031130 2.520710 2.522782 5.063044 5.063384 3.790976 2.558856 2.592751 3.796345 4.358371 3.796887 3.795253 4.358332 1.785711 0.000000 2.118084 2.316617 7.335136 6.775700 2.185136 4.210646 4.167392 4.734452 2.793781 2.725585 3.535902 4.509626 5.035293 5.000161 1.109279 2.183684 2.753406 2.504275 4.003572 4.946176 6.324412 4.885561 4.817392 5.650698 3.187774 2.541453 2.457515 3.064685 3.805322 3.864235 4.381762 5.616458 6.051885 5.276436 6.023283 5.213814 0.000000 2.646403 4.550513 8.462642 7.113976 2.913063 4.830693 5.397514 4.317554 3.581247 4.311335 2.850794 5.776019 4.779034 5.353186 2.174246 1.105829 2.180892 3.875541 4.724590 6.188263 7.168618 5.509628 6.347692 4.727600 3.157417 4.147771 4.796637 4.445927 3.008875 2.273325 6.170908 6.713990 5.866152 4.471172 6.349009 5.473584 3.092569 0.000000 3.400668 4.619017 9.290461 8.205280 2.838718 4.192066 5.315865 4.674680 2.753624 4.269897 3.442322 5.262788 4.610379 5.653900 2.158570 1.106405 2.175110 4.405819 5.633012 6.915848 8.084641 4.601066 6.284275 5.342747 2.133473 2.992103 4.442413 4.774554 4.026866 2.980133 5.422660 6.243462 5.696393 4.280882 6.582175 6.058251 2.567871 1.778648 0.000000 3.977418 4.836798 8.839125 7.362296 4.822525 6.647204 7.366674 6.723181 5.167402 6.062986 5.263777 7.582787 6.956454 7.648350 3.526883 2.194724 1.104950 4.582863 5.446192 6.693539 7.535349 7.102321 8.228870 7.228245 4.637159 5.257536 6.147415 6.215056 5.408606 4.743809 7.678054 8.611183 8.057326 6.580119 8.670438 7.785650 3.772570 2.531504 2.505080 0.000000 3.393527 3.464103 7.993588 6.921590 4.276435 6.176402 6.623338 6.617638 4.623561 5.204367 5.198327 6.839397 6.831075 7.238782 2.824109 2.200840 1.105756 3.620188 4.771862 5.778584 6.823110 6.647541 7.345765 7.343157 4.413586 4.392227 5.002968 5.396050 5.375319 5.020738 6.716956 7.929416 7.921851 6.703071 8.281777 7.397948 2.550584 3.108331 2.552066 1.788483 0.000000 2.676267 3.431412 7.062931 5.622030 4.347194 6.639154 6.718389 6.379965 5.172541 5.272640 4.836163 7.265501 6.951294 7.027716 2.863244 2.197267 1.104441 3.007242 3.703824 4.937317 5.754220 7.314971 7.435122 6.912406 4.990651 5.267202 5.360129 5.146226 4.674563 4.632105 7.362473 8.327171 8.050645 6.822270 8.117616 6.951403 3.115491 2.532117 3.100823 1.783670 1.786609 0.000000 2.485238 3.272785 4.093918 3.215355 4.562354 6.981103 5.548253 5.741862 6.093776 4.379599 4.627273 6.854968 7.011296 5.584964 3.979880 4.792273 4.993182 2.155023 1.103237 2.203794 2.952908 8.021464 5.786613 6.111100 6.546681 6.406257 4.767653 3.424411 3.736712 5.180169 7.144647 7.714870 7.856088 7.403950 6.593473 4.887041 4.402185 4.709992 5.827947 5.881641 5.416014 4.229573 0.000000 2.787077 3.044311 4.010634 2.529823 5.251444 7.801140 6.756889 6.874775 6.638692 5.373616 5.524204 7.871201 7.971145 6.951598 4.171769 4.591439 4.232819 2.144187 1.107762 2.172910 2.633367 8.746159 7.095375 7.296326 6.913143 6.804841 5.548015 4.620614 4.787626 5.828240 8.029600 8.841466 8.931822 8.200101 8.020467 6.404990 4.423112 4.634198 5.676728 5.019047 4.588163 3.250926 1.762841 0.000000 3.993606 2.495926 2.781538 3.068620 6.016821 8.328966 6.902960 7.914323 7.250176 5.556094 6.773903 7.990771 8.877822 7.554616 5.069346 5.962945 5.593847 2.632359 2.173226 1.108168 2.137907 9.216997 6.898523 8.570003 7.807447 7.073774 5.283815 4.828723 6.204024 7.357856 7.842385 8.945010 9.755857 9.342694 8.550756 7.058798 4.773302 6.395743 6.877766 6.556840 5.430395 4.861972 3.092680 2.640370 0.000000 4.054754 3.217259 2.516978 3.263072 5.808813 7.992958 6.153909 7.244119 7.178964 5.053890 6.339602 7.454619 8.376274 6.642193 5.267870 6.393485 6.415916 2.956496 2.205247 1.103655 2.145666 8.976285 5.987362 7.812610 7.870000 7.165018 4.985882 4.114673 5.638641 7.097165 7.444741 8.281325 9.130595 8.976089 7.545716 5.977638 5.182268 6.655631 7.318619 7.428595 6.431073 5.718893 2.500938 3.093677 1.761899 0.000000 6.855927 6.054777 0.995970 2.392732 9.011495 11.347797 9.555871 10.344259 10.435937 8.455492 9.339490 10.899272 11.596113 9.847188 8.232520 9.007962 8.618384 5.761399 4.479561 3.272005 1.968196 12.345559 9.382094 10.730174 10.986366 10.447441 8.427871 7.476117 8.473855 9.929842 10.916795 11.714124 12.373794 12.091873 10.725688 9.036332 8.199448 9.129134 10.044781 9.428308 8.690019 7.658058 4.766939 4.560817 3.644829 3.475493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5567421 0.1438160 0.1286141</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= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15931 NPrTT= 79920 LenC2= 13851 LenP2D= 43946.</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= 262 RedAO= T EigKep= 1.24D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 249 250 251 251 MxSgAt= 47 MxSgA2= 47.</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">-962.486612208150</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.676167365189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189555157039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.859630295864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183462930675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.439396904116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.420233391748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.893604794911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.454207890795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.049930327507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156325532596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055359316453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005428988946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055729321367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000370004914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055764482359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035160992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055775825723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011343364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055654778828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000121046895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655304256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000525428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655409075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655909321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655988602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655989853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655990199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655990261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.055655990289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-963.055655990</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">9.597189191939e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.882995084403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142577037665e+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=602845143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227720 IEndB=      227720 NGot=   939524096 MDV=   345774546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774546 LenY=   345705461</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=  34453 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">2.34383252e-01 6.49454832e-02 3.51918974e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 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">-0.011046176 -0.027359134 0.005706210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011984899 0.021515050 -0.038442393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022308964 0.019106473 -0.010011821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007288772 -0.041552143 0.019674962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185986 -0.006315680 0.000756976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001530918 -0.004092550 -0.003337738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000437460 0.002632972 0.002494830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196721 0.001252530 -0.005348490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004425369 -0.000474008 -0.000130604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825256 -0.003669514 -0.000780764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005471238 -0.007126446 0.003303727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294691 -0.000873440 -0.001895929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002027436 -0.000781178 0.002238292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001015890 -0.003467482 -0.000114521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037100056 0.022177670 0.008608150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016572493 0.005562680 -0.004327833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005991037 0.041138708 0.040008937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020525413 -0.036705028 -0.000266059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001809509 0.000309855 -0.005254964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120164 -0.000090878 -0.001792572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019294432 0.022940259 -0.008293066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005037118 0.005705351 0.000776898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822783 -0.004008962 -0.006414974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000740572 -0.004351839 0.006168098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004162670 0.004001204 0.006079847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000746939 0.004656817 -0.006528634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198904 0.005853512 -0.005725945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006352035 -0.002101689 0.000966733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005909391 -0.002389389 -0.002288215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645829 0.006386025 0.004545081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320682 0.004574793 -0.006292013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006871843 -0.003607350 0.000456320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676176 -0.003356524 0.000708256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160697 0.004273204 0.006737953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663205 -0.004008886 0.000461946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005624785 -0.005261120 -0.000723352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210549 0.007148900 -0.005154457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005431137 -0.007515357 0.003451659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007782410 0.000728407 -0.001975952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001660130 0.005762205 0.009998564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006649947 -0.006422904 -0.005591775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004183279 -0.002284557 -0.007549347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002738701 -0.006962844 0.002755274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919061 -0.005163805 0.004279758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003601937 0.007282819 -0.001684366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002718672 0.006037510 -0.004536762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006334275 -0.009104237 0.004284074</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041552143</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010860011</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-963.105880055211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.105985038700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104983489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.105984594787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106822421546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000837826758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106822615602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106821799098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000816504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824177967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002378869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824188550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824190993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824191157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824191210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106824191200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-963.106824191</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.582848328130e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.823206048360e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.113532718595e+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=602845143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227720 IEndB=      227720 NGot=   939524096 MDV=   345774546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774546 LenY=   345705461</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.815340 -18.800683 -18.772755 -18.759978 -10.044150 -10.029251 -9.952349 -9.923684 -9.920150 -9.910654 -9.897703 -9.896932 -9.894819 -9.894408 -9.890294 -9.884842 -9.884149 -9.883658 -9.883647 -9.883417 -9.883239 -1.021710 -1.002948 -0.941442 -0.928062 -0.788730 -0.742961 -0.726412 -0.690665 -0.689718 -0.686253 -0.654049 -0.611555 -0.597910 -0.596383 -0.557437 -0.539249 -0.523923 -0.517035 -0.511482 -0.481995 -0.469801 -0.462621 -0.449156 -0.422846 -0.415156 -0.411802 -0.404516 -0.399879 -0.398359 -0.396421 -0.391238 -0.387523 -0.374385 -0.364209 -0.360146 -0.357682 -0.355681 -0.345642 -0.342364 -0.339472 -0.336352 -0.334037 -0.318383 -0.311227 -0.310572 -0.305778 -0.292907 -0.282682 -0.281359 -0.280930 -0.278725 -0.277797 -0.274421 -0.260947 -0.240560 -0.239056 -0.238006 -0.235599 -0.228216 -0.057112 -0.043199 0.033947 0.052188 0.066811 0.081393 0.091651 0.099529 0.103230 0.104928 0.108921 0.110980 0.118605 0.121256 0.121840 0.127820 0.131690 0.135581 0.143275 0.149044 0.151324 0.156173 0.158686 0.164134 0.167354 0.169773 0.171291 0.175057 0.180372 0.190964 0.192288 0.192471 0.197498 0.199553 0.201894 0.203491 0.209852 0.213385 0.217269 0.225097 0.227157 0.229144 0.233832 0.236885 0.246954 0.249398 0.258470 0.264160 0.269073 0.274870 0.278798 0.280073 0.283868 0.286342 0.295626 0.299791 0.308016 0.311396 0.325206 0.333603 0.342061 0.357558 0.361815 0.368235 0.374970 0.378075 0.380949 0.396970 0.399447 0.407365 0.413527 0.416897 0.423126 0.441102 0.453935 0.455312 0.465644 0.467405 0.469714 0.485015 0.491028 0.495054 0.500585 0.510104 0.521725 0.527725 0.529928 0.535642 0.544109 0.551378 0.558090 0.572952 0.582538 0.591563 0.609198 0.638047 0.647877 0.666686 0.698385 0.700927 0.721592 0.725859 0.738365 0.740398 0.759622 0.781942 0.795765 0.806276 0.817619 0.823570 0.838112 0.841723 0.852386 0.868179 0.897496 0.900298 0.918088 0.927572 0.935921 0.943158 0.958923 0.960455 0.981006 1.001067 1.020086 1.041696 1.050385 1.055847 1.068385 1.070275 1.080510 1.093830 1.105278 1.119698 1.133185 1.137770 1.161452 1.164596 1.183584 1.189797 1.196119 1.215671 1.220692 1.236537 1.249937 1.271328 1.278656 1.293064 1.313399 1.335486 1.383993 1.404170 1.410348 1.448531 1.487645 1.518823 1.542191 1.561097 1.673284 1.731537 1.810659 22.349214 22.423079 22.444836 22.550874 22.586566 22.599936 22.604114 22.610756 22.652349 22.661301 22.679072 22.685538 22.687266 22.693126 22.710137 22.718586 22.729121 41.444333 41.517905 41.549741 41.567885</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.116143 29.115235 29.117276 29.116868 15.958139 15.957346 15.958241 15.955830 15.955600 15.958678 15.956983 15.958845 15.958855 15.958726 15.956614 15.957446 15.957419 15.956190 15.957588 15.956434 15.957235 2.510702 2.481810 2.855528 2.794438 1.265562 1.479220 1.462810 1.387030 1.384691 1.400385 1.629322 1.584816 1.416123 1.412029 1.734348 1.485638 1.392203 1.337591 1.556593 1.457776 1.380482 1.002226 1.167202 2.101613 1.501242 1.720670 1.706350 1.122904 1.033259 1.069883 1.405172 1.267904 1.320773 1.173192 1.414123 1.272986 1.134888 1.567620 1.245451 1.257182 1.488145 1.691897 1.284826 1.455359 1.409034 1.224860 1.458743 1.321047 2.397682 1.307069 1.311654 1.388189 1.495288 2.007423 2.333859 1.528230 1.477466 1.554311 2.371904 2.256307 2.294334 1.625247 2.129171 1.137637 1.318780 1.198081 1.108914 1.131325 1.125913 1.188368 1.120212 1.088570 1.043494 1.168560 1.187438 1.177253 2.066288 1.418273 1.462859 1.301610 1.582872 1.410583 1.192360 1.297488 1.280222 1.540479 1.275482 1.351684 1.316533 1.428092 1.388630 1.479698 1.418890 1.212855 1.141820 1.736765 1.457037 1.525323 1.399563 1.477357 1.475197 1.616052 1.554062 1.573234 1.414443 1.643900 1.448381 1.457773 1.525883 1.357015 1.379036 1.612521 1.396102 1.645988 1.585337 1.362622 1.433930 1.447381 1.487508 1.792464 1.822090 2.114489 2.193954 1.950087 1.948042 1.551133 2.168436 1.896654 1.915101 2.053516 2.457413 1.827705 2.304660 2.301257 2.608692 2.348272 2.435291 2.452595 2.730917 1.999928 2.298713 2.178687 2.638516 2.198720 2.130229 2.327149 2.490134 2.260142 2.142440 2.213763 2.542141 2.107836 2.124405 2.408600 2.238047 2.299368 2.358831 1.463859 2.026589 2.181718 1.916820 1.802191 2.475977 2.547149 2.436241 2.502639 2.586036 2.024346 2.179312 2.912719 2.766857 2.688671 2.483689 2.817617 2.761293 2.936821 2.914226 2.834113 3.090847 2.939741 3.075115 3.048330 2.801506 2.850360 3.055296 3.088610 3.114670 3.092049 3.028353 2.815336 2.686648 2.634450 2.856920 2.763099 2.835022 2.720861 2.733468 2.803452 2.811996 2.799799 2.795609 2.943467 2.770240 2.760082 2.800059 2.754158 2.802110 2.849374 2.952167 2.893247 2.892468 2.998189 3.020848 3.133055 3.188354 3.308353 4.547768 5.166958 5.172327 5.291464 57.406502 57.403359 57.420867 57.417272 57.402392 57.413381 57.416809 57.411281 57.378823 57.397671 57.381808 57.398603 57.396569 57.357730 57.390370 57.394719 57.392000 105.855094 105.843216 105.845137 105.840026</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.582848328130D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13424.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T22:06:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O 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="47">-0.245268 -0.205155 -0.391459 -0.221148 0.484537 -0.115419 -0.112911 -0.124665 -0.585111 -0.569883 -0.575581 -0.462105 -0.468241 -0.462892 -0.129889 -0.441734 -0.779657 0.243502 -0.514579 -0.482116 0.166489 0.204460 0.204665 0.204906 0.210483 0.212671 0.203998 0.234520 0.236548 0.205700 0.198199 0.203854 0.204206 0.197410 0.201320 0.201775 0.261238 0.234107 0.228729 0.220741 0.268413 0.213669 0.264420 0.263019 0.262178 0.271788 0.380268</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <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>
                        </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="262">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">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   O  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13240 0.85926 0.94485 0.92821 1.03069 1.19660 1.18757 0.22171 0.41885 0.37482 1.13253 0.85915 0.97440 0.86046 1.25283 1.07133 1.05379 0.43884 0.33201 0.27623 1.13238 0.85936 0.95570 0.88934 1.05722 1.20402 1.18033 0.27364 0.44772 0.41406 1.13255 0.85916 0.97772 0.85301 1.22569 1.07977 1.06849 0.39710 0.39585 0.25036 1.17436 0.81394 0.71859 0.54177 0.85084 0.85776 0.86700 -0.09544 -0.08692 -0.09356 1.17433 0.81412 0.71867 0.59894 0.88196 0.87063 0.85642 0.10268 0.06693 0.01861 1.17433 0.81411 0.71821 0.60016 0.85325 0.86995 0.88759 0.02725 0.06317 0.10369 1.17433 0.81412 0.71843 0.59763 0.85209 0.86900 0.88812 0.02093 0.06110 0.11142 1.17429 0.81411 0.71781 0.67987 0.86037 0.88136 0.91589 0.08874 0.16743 0.25269 1.17428 0.81410 0.71796 0.67500 0.89018 0.89084 0.88053 0.14483 0.17142 0.17028 1.17428 0.81410 0.71701 0.68216 0.89528 0.88961 0.87906 0.16554 0.17201 0.15978 1.17430 0.81419 0.72088 0.64789 0.88631 0.88626 0.88260 0.14658 0.13749 0.15538 1.17430 0.81419 0.72063 0.64951 0.88417 0.88628 0.88338 0.15741 0.14060 0.14403 1.17430 0.81419 0.72077 0.64800 0.91443 0.88100 0.85890 0.21623 0.16113 0.06184 1.17451 0.81379 0.73993 0.65694 0.74463 0.82875 0.94948 -0.00688 0.05028 0.13434 1.17426 0.81420 0.72289 0.63354 0.89459 0.88787 0.88887 0.13485 0.13401 0.15265 1.17424 0.81434 0.72292 0.69986 0.88428 0.89895 0.92258 0.16807 0.19673 0.21834 1.17466 0.81396 0.80725 0.24777 0.82896 0.80340 0.79624 0.05769 0.11264 0.08539 1.17421 0.81420 0.72332 0.66066 0.88195 0.91089 0.90352 0.12431 0.19933 0.13506 1.17421 0.81424 0.72628 0.63747 0.84630 0.94609 0.90702 0.09079 0.20909 0.12537 1.17472 0.81398 0.81226 0.23791 0.87433 0.72711 0.81011 0.12317 0.15856 0.07564 0.51875 0.28389 0.51872 0.28408 0.51880 0.28355 0.51651 0.28296 0.51427 0.27963 0.51416 0.27482 0.51545 0.27453 0.51360 0.26075 0.51627 0.28496 0.51488 0.28983 0.51501 0.28719 0.51500 0.28650 0.51502 0.29336 0.51509 0.28890 0.51496 0.29183 0.50974 0.24237 0.51346 0.26025 0.51375 0.27445 0.51085 0.27148 0.51014 0.27106 0.51121 0.26268 0.50803 0.23559 0.50086 0.22336 0.49891 0.21345 0.50656 0.23416 0.47287 0.14918</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O 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="47">-0.294937 -0.251560 -0.413774 -0.239699 0.451673 -0.103295 -0.111703 -0.107159 -0.552555 -0.529431 -0.548828 -0.451891 -0.454507 -0.450791 -0.085780 -0.437723 -0.700299 0.272031 -0.527455 -0.476857 0.192216 0.197364 0.197202 0.197648 0.200533 0.206096 0.211018 0.210020 0.225656 0.198771 0.195288 0.197803 0.198498 0.191621 0.196019 0.193218 0.247882 0.226290 0.211794 0.217669 0.218798 0.226111 0.256381 0.275781 0.287644 0.259273 0.377945</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">7.24878764e-01 -2.93934751e-01 1.12914567e-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">1.8425 -0.7471 0.2870</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.7849 -123.3850 -132.2898</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8239 5.2203 4.7873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3683 2.7682 -6.1366 6.8239 5.2203 4.7873</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.9102 -12.6051 2.8695 -17.6753 -44.8941 -54.5167 17.5628 1.6592 3.7929 -12.1594</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7501.4638 -1744.4037 -1086.1428 179.8403 180.0683 -102.1937 -236.4257 -259.1225 -248.4242 -1528.6382 -1670.6747 -474.3647 -0.4207 -71.5791 -74.2895</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">-963.1068242</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.374E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.227E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5042671,2.0581241,-4.5623912,5.0734328,3.881172,3.5592373</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H26O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7248788 -0.2939348 0.1129146</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="-0.85434683"
                        y3="0.49750391"
                        z3="0.63118473">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002725 0.000004474 -0.000009574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004946 0.000011232 -0.000017039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017261 0.000016515 0.000015058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009632 0.000014890 0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014390 -0.000009808 0.000006029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001273 -0.000006544 0.000010885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003178 -0.000011445 0.000008967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003358 -0.000004837 0.000008197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013351 0.000001835 0.000000546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006746 0.000004664 0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006933 0.000001098 0.000002624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005050 -0.000004731 0.000011323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002325 -0.000001261 0.000010309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003705 0.000000620 0.000006691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009162 0.000004501 -0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005698 -0.000010150 0.000009351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011133 -0.000001482 -0.000016084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018709 -0.000009388 0.000001631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007057 0.000003948 0.000007029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004686 0.000001864 -0.000029995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005778 -0.000005754 -0.000053584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001728 -0.000008955 0.000009327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002655 -0.000004165 0.000008998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009865 -0.000000750 0.000010545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000061 -0.000006000 0.000000552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006194 -0.000003892 0.000002132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007741 -0.000007359 0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001638 -0.000000228 0.000004819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005133 0.000001277 0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005888 -0.000000065 0.000002294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007160 -0.000007733 0.000009491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002705 -0.000007564 0.000013482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004644 -0.000005130 0.000015186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004406 -0.000003243 0.000009709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004321 -0.000005127 0.000014012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003491 -0.000001751 0.000007763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003139 0.000000430 -0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002836 0.000008835 -0.000002098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002018 -0.000002053 -0.000005895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001065 0.000005036 -0.000007832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000007408 0.000003638 -0.000007995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005198 0.000006492 -0.000013035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000008950 0.000009237 -0.000009283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001620 0.000007440 -0.000009437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000008764 0.000002949 -0.000004618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001388 0.000009373 -0.000006587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000748 0.000009067 -0.000018154</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.90233189"
                        y3="1.25880404"
                        z3="-1.31851158"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.01473496"
                        y3="-1.87138411"
                        z3="-1.54015562"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.80661403"
                        y3="-1.04989597"
                        z3="0.62016374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5890057"
                        y3="0.48995495"
                        z3="0.22364909"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.09192215"
                        y3="0.48441046"
                        z3="-0.30291211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.60865828"
                        y3="-1.31978963"
                        z3="-1.27774306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.11446486"
                        y3="-1.3067456"
                        z3="1.20492965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.84595689"
                        y3="1.37691833"
                        z3="-0.04816562"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.36660523"
                        y3="-0.42741802"
                        z3="-1.01988791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87162251"
                        y3="-0.41098663"
                        z3="1.46217029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.84572403"
                        y3="-0.4199949"
                        z3="-1.53907381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3516038"
                        y3="-0.40503031"
                        z3="0.94385135"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86578672"
                        y3="-2.21124594"
                        z3="-0.03250577"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3421518"
                        y3="1.40007748"
                        z3="0.41906255"/>
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                        id="a16"
                        x3="0.3613387"
                        y3="2.3661149"
                        z3="1.61722237"/>
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                        id="a17"
                        x3="-0.86862952"
                        y3="3.29788843"
                        z3="1.66042195"/>
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                        id="a18"
                        x3="-1.89540516"
                        y3="0.54288121"
                        z3="-0.2883709"/>
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                        id="a19"
                        x3="-3.02507339"
                        y3="-0.37438273"
                        z3="0.15694732"/>
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                        x3="-3.96519418"
                        y3="-0.73065135"
                        z3="-1.00651789"/>
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                        id="a21"
                        x3="-5.31582594"
                        y3="-1.21096989"
                        z3="-0.51966584"/>
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                        id="a22"
                        x3="4.96997873"
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                        z3="-0.48561292"/>
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                        y3="-1.95947223"
                        z3="-2.16246205"/>
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                        x3="3.29733804"
                        y3="-1.93848502"
                        z3="2.09682869"/>
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                        y3="2.03559636"
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                        y3="2.03170051"
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                        x3="1.1538145"
                        y3="0.19957177"
                        z3="-1.90995724"/>
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                        y3="-1.06723673"
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                        y3="-1.03504263"
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                        y3="0.21584228"
                        z3="2.35792546"/>
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                        id="a31"
                        x3="3.67828974"
                        y3="0.20342452"
                        z3="-2.44062128"/>
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                        x3="4.73907787"
                        y3="-1.04645317"
                        z3="-1.73514666"/>
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                        id="a33"
                        x3="5.25202579"
                        y3="-1.03071661"
                        z3="0.78068464"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.55156664"
                        y3="0.23152427"
                        z3="1.82981891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.74331145"
                        y3="-2.86562981"
                        z3="-0.20726731"/>
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                        id="a36"
                        x3="1.99346568"
                        y3="-2.87094292"
                        z3="0.14878619"/>
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                        id="a37"
                        x3="0.15499501"
                        y3="1.96208844"
                        z3="-0.51881579"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.42317164"
                        y3="1.78676725"
                        z3="2.55711146"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.28030041"
                        y3="2.9789413"
                        z3="1.55329874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.79682453"
                        y3="4.00433622"
                        z3="2.50699778"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.95756396"
                        y3="3.88803377"
                        z3="0.72955364"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.80090323"
                        y3="2.71899215"
                        z3="1.7850595"/>
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                        id="a43"
                        x3="-2.59900465"
                        y3="-1.27239889"
                        z3="0.63565908"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.60060613"
                        y3="0.14404243"
                        z3="0.94886535"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.12294967"
                        y3="0.16535059"
                        z3="-1.63923395"/>
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                        id="a46"
                        x3="-3.52996039"
                        y3="-1.49337495"
                        z3="-1.67500762"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.91161412"
                        y3="-2.14024207"
                        z3="-1.20062882"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" 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 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H26O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.85435"
                        y3="0.4975"
                        z3="0.63119"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.90233"
                        y3="1.2588"
                        z3="-1.31851"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.01473"
                        y3="-1.87138"
                        z3="-1.54016"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.80661"
                        y3="-1.0499"
                        z3="0.62016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58901"
                        y3="0.48996"
                        z3="0.22365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.09192"
                        y3="0.48441"
                        z3="-0.30291"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.60866"
                        y3="-1.31979"
                        z3="-1.27774"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.11447"
                        y3="-1.30675"
                        z3="1.20493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.84596"
                        y3="1.37692"
                        z3="-0.04817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.36661"
                        y3="-0.42742"
                        z3="-1.01989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87162"
                        y3="-0.41099"
                        z3="1.46217"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.84572"
                        y3="-0.4200"
                        z3="-1.53907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.3516"
                        y3="-0.40503"
                        z3="0.94385"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86579"
                        y3="-2.21125"
                        z3="-0.03251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.34215"
                        y3="1.40008"
                        z3="0.41906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.36134"
                        y3="2.36612"
                        z3="1.61722"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.86863"
                        y3="3.29789"
                        z3="1.66042"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.89541"
                        y3="0.54288"
                        z3="-0.28837"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.02507"
                        y3="-0.37438"
                        z3="0.15695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.96519"
                        y3="-0.73065"
                        z3="-1.00652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.31583"
                        y3="-1.21097"
                        z3="-0.51967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.96998"
                        y3="1.13533"
                        z3="-0.48561"/>
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                        id="a23"
                        x3="2.4193"
                        y3="-1.95947"
                        z3="-2.16246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.29734"
                        y3="-1.93849"
                        z3="2.09683"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.04746"
                        y3="2.0356"
                        z3="0.81916"/>
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                        id="a26"
                        x3="2.66274"
                        y3="2.0317"
                        z3="-0.92547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.15381"
                        y3="0.19957"
                        z3="-1.90996"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.47885"
                        y3="-1.06724"
                        z3="-0.85138"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.98238"
                        y3="-1.03504"
                        z3="1.67507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.05428"
                        y3="0.21584"
                        z3="2.35793"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.67829"
                        y3="0.20343"
                        z3="-2.44062"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.73908"
                        y3="-1.04645"
                        z3="-1.73515"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.25203"
                        y3="-1.03072"
                        z3="0.78069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.55157"
                        y3="0.23152"
                        z3="1.82982"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.74331"
                        y3="-2.86563"
                        z3="-0.20727"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.99347"
                        y3="-2.87094"
                        z3="0.14879"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.1550"
                        y3="1.96209"
                        z3="-0.51882"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.42317"
                        y3="1.78677"
                        z3="2.55711"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2803"
                        y3="2.97894"
                        z3="1.5533"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.79683"
                        y3="4.00434"
                        z3="2.5070"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.95756"
                        y3="3.88803"
                        z3="0.72955"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.8009"
                        y3="2.71899"
                        z3="1.78506"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.59901"
                        y3="-1.2724"
                        z3="0.63566"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.60061"
                        y3="0.14404"
                        z3="0.94887"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.12295"
                        y3="0.16535"
                        z3="-1.63923"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.52996"
                        y3="-1.49338"
                        z3="-1.67501"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.91161"
                        y3="-2.14024"
                        z3="-1.20063"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" 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 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 26 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.17949999999985</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/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/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-10537.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=000064170-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">000064170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 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="47">15.9949146 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 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="47">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="47">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">0.000711 0.000151 0.068317 0.025108</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">-7.411569e-05</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">1788.2816455967</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-0.854347"
                                 y3="0.497504"
                                 z3="0.631185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.902332"
                                 y3="1.258804"
                                 z3="-1.318512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.014735"
                                 y3="-1.871384"
                                 z3="-1.540156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.806614"
                                 y3="-1.049896"
                                 z3="0.620164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.589006"
                                 y3="0.489955"
                                 z3="0.223649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.091922"
                                 y3="0.48441"
                                 z3="-0.302912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.608658"
                                 y3="-1.31979"
                                 z3="-1.277743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.114465"
                                 y3="-1.306746"
                                 z3="1.20493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.845957"
                                 y3="1.376918"
                                 z3="-0.048166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.366605"
                                 y3="-0.427418"
                                 z3="-1.019888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.871623"
                                 y3="-0.410987"
                                 z3="1.46217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.845724"
                                 y3="-0.419995"
                                 z3="-1.539074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.351604"
                                 y3="-0.40503"
                                 z3="0.943851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.865787"
                                 y3="-2.211246"
                                 z3="-0.032506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.342152"
                                 y3="1.400077"
                                 z3="0.419063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.361339"
                                 y3="2.366115"
                                 z3="1.617222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.86863"
                                 y3="3.297888"
                                 z3="1.660422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.895405"
                                 y3="0.542881"
                                 z3="-0.288371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.025073"
                                 y3="-0.374383"
                                 z3="0.156947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.965194"
                                 y3="-0.730651"
                                 z3="-1.006518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.315826"
                                 y3="-1.21097"
                                 z3="-0.519666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.969979"
                                 y3="1.135325"
                                 z3="-0.485613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.419296"
                                 y3="-1.959472"
                                 z3="-2.162462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.297338"
                                 y3="-1.938485"
                                 z3="2.096829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.047457"
                                 y3="2.035596"
                                 z3="0.819155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.662738"
                                 y3="2.031701"
                                 z3="-0.925468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.153814"
                                 y3="0.199572"
                                 z3="-1.909957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.478853"
                                 y3="-1.067237"
                                 z3="-0.851383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.982379"
                                 y3="-1.035043"
                                 z3="1.675067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.054284"
                                 y3="0.215842"
                                 z3="2.357925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.67829"
                                 y3="0.203425"
                                 z3="-2.440621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.739078"
                                 y3="-1.046453"
                                 z3="-1.735147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.252026"
                                 y3="-1.030717"
                                 z3="0.780685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.551567"
                                 y3="0.231524"
                                 z3="1.829819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.743311"
                                 y3="-2.86563"
                                 z3="-0.207267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.993466"
                                 y3="-2.870943"
                                 z3="0.148786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.154995"
                                 y3="1.962088"
                                 z3="-0.518816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.423172"
                                 y3="1.786767"
                                 z3="2.557111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2803"
                                 y3="2.978941"
                                 z3="1.553299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.796825"
                                 y3="4.004336"
                                 z3="2.506998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.957564"
                                 y3="3.888034"
                                 z3="0.729554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.800903"
                                 y3="2.718992"
                                 z3="1.785059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.599005"
                                 y3="-1.272399"
                                 z3="0.635659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.600606"
                                 y3="0.144042"
                                 z3="0.948865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.12295"
                                 y3="0.165351"
                                 z3="-1.639234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.52996"
                                 y3="-1.493375"
                                 z3="-1.675008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.911614"
                                 y3="-2.140242"
                                 z3="-1.200629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" 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 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.340762 0.000000 6.079141 5.172916 0.000000 5.188402 4.932746 2.320590 0.000000 2.477119 3.893434 8.154987 7.564626 0.000000 5.033715 6.128802 10.451079 10.059184 2.557711 0.000000 4.351892 5.196137 8.645000 8.630857 2.563015 2.530910 0.000000 4.397268 6.173982 9.549691 8.943913 2.553052 2.537174 2.533708 0.000000 3.863565 4.916704 9.554547 9.011275 1.562214 1.553671 2.973282 2.973953 0.000000 2.917902 3.690321 7.539224 7.384600 1.561224 2.961898 1.550972 2.962777 2.527519 0.000000 2.991121 4.976257 8.563957 7.750645 1.557403 2.974387 2.979306 1.553452 2.535162 2.532968 0.000000 5.257613 5.992258 9.966704 9.910939 3.004659 1.551341 1.551856 2.975000 2.539929 2.532911 3.592300 0.000000 5.292849 6.855534 10.760180 10.183812 2.991929 1.553369 2.968186 1.552986 2.535036 3.573093 2.533574 2.533980 0.000000 4.649431 6.035728 9.013999 8.774124 2.998712 2.973733 1.552876 1.552807 3.588253 2.530714 2.542312 2.537440 2.534431 0.000000 1.513685 2.841977 7.412895 6.621943 1.556006 3.926891 3.926051 3.953504 2.547131 2.541618 2.589847 4.407037 4.428264 4.428804 0.000000 2.437595 3.868963 8.281289 7.120878 2.639922 4.598367 5.197803 4.608644 3.150453 3.970987 3.165011 5.464938 4.904578 5.472303 1.539215 0.000000 2.983569 3.755057 7.965392 6.661010 3.998597 6.031369 6.484389 6.105340 4.517472 5.104727 4.615630 6.803276 6.440180 6.867491 2.570730 1.543662 0.000000 1.389764 1.254506 4.936043 4.319714 3.522227 5.987630 4.973428 5.545256 4.820148 3.480992 4.262013 5.954154 6.437548 5.506327 2.498381 3.471075 3.527340 0.000000 2.386868 2.470795 3.749567 2.899631 4.694811 7.183357 5.889911 6.297737 6.130099 4.546932 5.067798 7.077176 7.418593 6.173507 3.815182 4.594618 4.516222 1.521786 0.000000 3.723950 2.882823 2.405548 2.477668 5.818275 8.178542 6.605769 7.439352 7.193891 5.340432 6.345474 7.835213 8.548631 7.057136 5.012536 5.932357 5.738502 2.534097 1.537662 0.000000 4.914075 4.288342 1.402148 1.251411 7.149991 9.561748 7.961405 8.605418 8.575207 6.746781 7.498471 9.251964 9.810740 8.256916 6.301706 7.042161 6.697771 3.850814 2.530856 1.513915 0.000000 5.964631 6.923700 11.437495 11.051375 3.514333 1.108176 3.497270 3.502082 2.182017 3.963826 3.973003 2.189235 2.190536 3.979003 4.722850 5.213091 6.585704 6.893721 8.161676 9.142785 10.550073 0.000000 4.955596 5.453991 8.457417 8.731319 3.518892 3.496879 1.108052 3.499806 3.972881 2.181931 3.979411 2.189360 3.974831 2.190766 4.718619 6.101795 7.284554 5.328286 6.126444 6.603629 7.942994 4.346904 0.000000 5.031763 6.994554 9.997343 9.265639 3.510630 3.501506 3.499257 1.108161 3.974499 3.965473 2.183737 3.978232 2.189137 2.189681 4.763824 5.232561 6.705620 6.229842 6.795766 7.989618 9.031164 4.349143 4.348903 0.000000 4.198230 5.447333 10.146633 9.378402 2.206969 2.180853 3.980972 3.365199 1.107567 3.503396 2.789592 3.496913 2.770019 4.335204 2.807603 2.821592 4.199625 5.280786 6.566745 7.756448 9.070674 2.491786 5.024460 4.181891 0.000000 4.140871 4.646689 9.534697 9.144132 2.202351 2.196418 3.370388 3.985961 1.109941 2.781392 3.506195 2.790481 3.504894 4.340646 2.755328 3.445801 4.556382 4.837266 6.269933 7.180992 8.621895 2.514025 4.185556 5.029848 1.786542 0.000000 3.252519 3.288131 7.470857 7.510675 2.196813 3.360983 2.196526 3.976892 2.777725 1.109333 3.501324 2.787077 4.328467 3.502530 2.743053 4.214608 5.141736 3.470611 4.697298 5.280697 6.766002 4.179414 2.515288 5.021983 3.795381 2.569585 0.000000 2.534530 3.361357 6.579342 6.455451 2.193851 3.970226 2.186695 3.351453 3.496031 1.107188 2.779029 3.496807 4.319674 2.770698 2.778553 4.230334 5.213367 2.923451 3.711371 4.459474 5.805945 5.015504 2.506059 4.170718 4.360733 3.791867 1.783524 0.000000 2.609972 4.748137 7.745756 6.870478 2.190943 3.986276 3.383039 2.200146 3.501430 2.789197 1.107035 4.348302 3.504750 2.801158 2.813760 3.457877 4.711766 3.824470 4.335993 5.635781 6.671970 5.027921 4.200706 2.520541 3.798152 4.357902 3.795532 2.576339 0.000000 3.394274 5.500797 9.201120 8.149578 2.201535 3.362165 3.985421 2.184412 2.786417 3.506609 1.108448 4.335914 2.768170 3.501921 2.844819 2.835203 4.304526 4.765488 5.567094 6.960563 8.039580 4.175217 5.029823 2.500896 2.581804 3.801083 4.361872 3.798412 1.783252 0.000000 5.483363 5.789326 9.953412 10.045030 3.397873 2.195414 2.194671 3.986045 2.791721 2.785737 4.344344 1.108816 3.504029 3.505683 4.554073 5.669699 6.860666 5.984437 7.212232 7.832752 9.305090 2.521697 2.518047 5.032033 3.792221 2.582562 2.579651 3.791656 5.073522 5.065925 0.000000 6.266557 7.042451 10.787170 10.805513 4.015020 2.194003 2.196047 3.369150 3.507498 3.502624 4.341538 1.108592 2.781832 2.786566 5.473490 6.484489 7.864450 6.973916 8.019585 8.740422 10.129440 2.524838 2.529346 4.190272 4.345695 3.800237 3.799639 4.350976 5.073704 5.055170 1.784702 0.000000 6.296475 7.799575 11.533990 11.059822 4.005053 2.194455 3.362749 2.196666 3.503265 4.324642 3.503657 2.780638 1.108543 2.783714 5.490573 6.013076 7.548059 7.396273 8.326475 9.393683 10.649080 2.524836 4.189160 2.525289 3.776755 4.358185 5.054553 5.044617 4.362319 3.777188 3.791644 2.567640 0.000000 5.543589 7.253972 11.288299 10.507008 3.379843 2.196307 3.979750 2.195911 2.783498 4.324236 2.780303 3.503160 1.109110 3.503888 4.590743 4.707408 6.229753 6.793167 7.782744 9.028057 10.245307 2.520546 5.028454 2.520580 2.557042 3.794722 5.052887 5.046050 3.790415 2.552560 4.358906 3.791750 1.784538 0.000000 5.757789 7.079485 9.898716 9.756157 4.010819 3.369487 2.196128 2.195420 4.339328 3.500566 3.509346 2.786634 2.783818 1.108516 5.491487 6.491352 7.921314 6.589358 7.221495 8.038531 9.214307 4.194023 2.529214 2.523360 5.055667 5.066291 4.358912 3.782299 3.810115 4.350689 3.796208 2.575922 2.572776 3.794122 0.000000 4.437249 5.863874 8.245176 8.023694 3.385975 3.983208 2.195341 2.195175 4.337033 2.780210 2.791273 3.505264 3.503380 1.108608 4.587101 5.678637 6.966428 5.193132 5.605231 6.435931 7.525164 5.031131 2.520710 2.522783 5.063044 5.063385 3.790976 2.558856 2.592751 3.796345 4.358371 3.796887 3.795252 4.358332 1.785710 0.000000 2.118084 2.316617 7.335135 6.775700 2.185136 4.210646 4.167392 4.734452 2.793781 2.725584 3.535902 4.509626 5.035292 5.000161 1.109280 2.183684 2.753407 2.504275 4.003572 4.946176 6.324411 4.885561 4.817392 5.650698 3.187774 2.541454 2.457514 3.064685 3.805323 3.864235 4.381762 5.616458 6.051885 5.276437 6.023283 5.213814 0.000000 2.646402 4.550513 8.462642 7.113976 2.913063 4.830693 5.397513 4.317554 3.581247 4.311334 2.850794 5.776019 4.779033 5.353185 2.174245 1.105829 2.180892 3.875541 4.724590 6.188263 7.168618 5.509628 6.347691 4.727599 3.157416 4.147771 4.796637 4.445927 3.008875 2.273325 6.170907 6.713990 5.866152 4.471172 6.349008 5.473583 3.092569 0.000000 3.400668 4.619017 9.290460 8.205280 2.838718 4.192067 5.315865 4.674680 2.753625 4.269897 3.442322 5.262788 4.610379 5.653900 2.158570 1.106405 2.175110 4.405819 5.633011 6.915847 8.084641 4.601067 6.284275 5.342747 2.133474 2.992104 4.442413 4.774554 4.026866 2.980133 5.422660 6.243462 5.696393 4.280882 6.582175 6.058251 2.567871 1.778647 0.000000 3.977418 4.836798 8.839125 7.362295 4.822525 6.647204 7.366675 6.723181 5.167403 6.062986 5.263778 7.582787 6.956454 7.648351 3.526883 2.194724 1.104951 4.582863 5.446192 6.693539 7.535349 7.102322 8.228870 7.228245 4.637160 5.257536 6.147415 6.215057 5.408606 4.743810 7.678054 8.611184 8.057327 6.580120 8.670438 7.785650 3.772571 2.531505 2.505080 0.000000 3.393527 3.464103 7.993589 6.921590 4.276435 6.176403 6.623338 6.617639 4.623562 5.204367 5.198327 6.839398 6.831075 7.238782 2.824110 2.200840 1.105756 3.620189 4.771862 5.778584 6.823111 6.647541 7.345765 7.343157 4.413587 4.392227 5.002968 5.396051 5.375320 5.020738 6.716956 7.929416 7.921852 6.703072 8.281777 7.397948 2.550585 3.108331 2.552066 1.788483 0.000000 2.676267 3.431412 7.062930 5.622030 4.347193 6.639154 6.718389 6.379965 5.172541 5.272640 4.836163 7.265500 6.951294 7.027715 2.863244 2.197267 1.104440 3.007242 3.703824 4.937317 5.754220 7.314971 7.435121 6.912406 4.990651 5.267202 5.360128 5.146226 4.674563 4.632106 7.362473 8.327171 8.050645 6.822271 8.117615 6.951403 3.115490 2.532117 3.100822 1.783670 1.786609 0.000000 2.485238 3.272786 4.093918 3.215354 4.562355 6.981103 5.548253 5.741863 6.093776 4.379599 4.627274 6.854968 7.011296 5.584965 3.979880 4.792274 4.993181 2.155023 1.103237 2.203794 2.952908 8.021465 5.786613 6.111100 6.546681 6.406257 4.767652 3.424412 3.736712 5.180170 7.144647 7.714871 7.856089 7.403950 6.593473 4.887042 4.402185 4.709992 5.827947 5.881640 5.416015 4.229573 0.000000 2.787076 3.044311 4.010634 2.529823 5.251444 7.801140 6.756889 6.874775 6.638692 5.373615 5.524204 7.871201 7.971145 6.951598 4.171769 4.591440 4.232818 2.144187 1.107762 2.172909 2.633367 8.746159 7.095375 7.296326 6.913143 6.804841 5.548014 4.620614 4.787626 5.828240 8.029600 8.841466 8.931822 8.200101 8.020467 6.404990 4.423112 4.634198 5.676728 5.019047 4.588164 3.250926 1.762841 0.000000 3.993607 2.495926 2.781538 3.068620 6.016822 8.328966 6.902961 7.914323 7.250176 5.556094 6.773904 7.990771 8.877822 7.554617 5.069346 5.962945 5.593846 2.632359 2.173226 1.108168 2.137907 9.216998 6.898523 8.570004 7.807447 7.073775 5.283815 4.828724 6.204025 7.357856 7.842386 8.945010 9.755858 9.342695 8.550757 7.058799 4.773302 6.395743 6.877766 6.556840 5.430395 4.861972 3.092680 2.640370 0.000000 4.054754 3.217258 2.516979 3.263072 5.808813 7.992957 6.153908 7.244119 7.178963 5.053889 6.339602 7.454619 8.376274 6.642193 5.267870 6.393485 6.415916 2.956496 2.205247 1.103655 2.145667 8.976285 5.987362 7.812610 7.870000 7.165018 4.985881 4.114673 5.638641 7.097165 7.444741 8.281325 9.130595 8.976089 7.545715 5.977638 5.182268 6.655630 7.318619 7.428595 6.431073 5.718893 2.500938 3.093677 1.761899 0.000000 6.855927 6.054776 0.995969 2.392732 9.011495 11.347797 9.555871 10.344259 10.435937 8.455492 9.339490 10.899271 11.596113 9.847189 8.232520 9.007962 8.618383 5.761399 4.479562 3.272005 1.968196 12.345559 9.382094 10.730174 10.986366 10.447442 8.427871 7.476116 8.473855 9.929842 10.916795 11.714124 12.373794 12.091874 10.725688 9.036332 8.199448 9.129134 10.044780 9.428307 8.690019 7.658058 4.766938 4.560817 3.644829 3.475494 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H26O4</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="-0.719846"
                                 y3="0.778378"
                                 z3="0.361052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.846965"
                                 y3="0.678847"
                                 z3="-1.688061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.16391"
                                 y3="-1.833698"
                                 z3="-0.342638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.752982"
                                 y3="-0.155526"
                                 z3="1.206561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.683621"
                                 y3="0.36839"
                                 z3="-0.076412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.138293"
                                 y3="-0.098424"
                                 z3="-0.622814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.474573"
                                 y3="-2.005641"
                                 z3="-0.630861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.150302"
                                 y3="-0.929674"
                                 z3="1.561253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.975009"
                                 y3="0.922423"
                                 z3="-0.758964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.315388"
                                 y3="-0.983879"
                                 z3="-0.764301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.990515"
                                 y3="0.094898"
                                 z3="1.42576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.747745"
                                 y3="-1.433703"
                                 z3="-1.309225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.423692"
                                 y3="-0.355921"
                                 z3="0.882244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.757191"
                                 y3="-2.265383"
                                 z3="0.873827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.516527"
                                 y3="1.378462"
                                 z3="-0.273396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.682585"
                                 y3="2.772131"
                                 z3="0.358502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.476768"
                                 y3="3.731879"
                                 z3="0.015467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.816571"
                                 y3="0.501763"
                                 z3="-0.446489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9713"
                                 y3="-0.013167"
                                 z3="0.400435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.011102"
                                 y3="-0.76539"
                                 z3="-0.446546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.353851"
                                 y3="-0.852932"
                                 z3="0.247212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.042984"
                                 y3="0.319679"
                                 z3="-1.107352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.182466"
                                 y3="-2.953346"
                                 z3="-1.125137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.351888"
                                 y3="-1.109577"
                                 z3="2.635971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.27926"
                                 y3="1.878154"
                                 z3="-0.289162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.775619"
                                 y3="1.12939"
                                 z3="-1.831055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.083833"
                                 y3="-0.804678"
                                 z3="-1.834296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.400804"
                                 y3="-1.397579"
                                 z3="-0.297124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.078559"
                                 y3="-0.28479"
                                 z3="1.925458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.275859"
                                 y3="1.036706"
                                 z3="1.935891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.560308"
                                 y3="-1.266914"
                                 z3="-2.389282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.581786"
                                 y3="-2.159664"
                                 z3="-1.229653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.267091"
                                 y3="-1.067121"
                                 z3="0.99059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.726229"
                                 y3="0.588599"
                                 z3="1.378709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.575089"
                                 y3="-3.005233"
                                 z3="0.985511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.857528"
                                 y3="-2.692451"
                                 z3="1.36089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.302866"
                                 y3="1.476143"
                                 z3="-1.357512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.770486"
                                 y3="2.671258"
                                 z3="1.456207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.633659"
                                 y3="3.20575"
                                 z3="-0.004216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.29987"
                                 y3="4.732576"
                                 z3="0.44932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.590304"
                                 y3="3.848846"
                                 z3="-1.078208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.434645"
                                 y3="3.356805"
                                 z3="0.417438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.573872"
                                 y3="-0.636779"
                                 z3="1.219148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.455036"
                                 y3="0.854336"
                                 z3="0.890919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.152219"
                                 y3="-0.236706"
                                 z3="-1.410193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.674746"
                                 y3="-1.782405"
                                 z3="-0.712252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.051102"
                                 y3="-1.839992"
                                 z3="0.109918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" 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 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 26 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.17949999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26O4/c1-2-14(21-16(20)4-3-15(18)19)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14,18H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,20,19,12,13,14,9,10,11,6,7,8,15,21,18,5,3,4,2,1/E:(5,6,7)(8,9,10)(11,12,13)/CRV:15.3,16.3,19.1,20.1/rA:47OO1OO1CCCCCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s7;s5s8;s6s7;s6s8;s7s8;s1s5;s15;s16;s1s2;s18;s19;s3s4s20;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5567421 0.1438160 0.1286141</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= 15931 NPrTT= 79920 LenC2= 13851 LenP2D= 43946.</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= 262 RedAO= T EigKep= 1.24D-03 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 249 251 251 251 251 MxSgAt= 47 MxSgA2= 47.</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">-962.564659879451</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.740181110337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175521230886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.873789661726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133608551389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.691667546616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.182122115110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.988772327843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.297104781226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.094378284473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105605956630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.105990065546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011611781073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106639799797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649734251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106666181019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026381222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106713721316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047540297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106776647012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062925697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777379390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000732378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777196168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000183222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777569828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777627734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777628941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777629007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777629093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-963.106777629078</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">-963.106777629</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">9.582848582182e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.823205840137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.113532558693e+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=602845583.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228160 IEndB=      228160 NGot=   939524096 MDV=   345774106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774106 LenY=   345705021</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=  34453 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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523360 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=602631122.</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= 34453 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.93D+02 3.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.08D+02 2.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D-01 3.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.74D-05 9.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.62D-09 6.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.02D-13 4.91D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.91D-16 1.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 644 with 144 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 184.65 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">218.243 2.913 174.918 -0.163 5.008 160.803</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">306.245 11.453 281.698 2.231 17.338 318.373</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">PT5245.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T22:28:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.81534 -18.80071 -18.77276 -18.76000 -10.04415 -10.02926 -9.95235 -9.92368 -9.92015 -9.91064 -9.89771 -9.89693 -9.89482 -9.89440 -9.89029 -9.88484 -9.88414 -9.88366 -9.88364 -9.88341 -9.88325 -1.02171 -1.00296 -0.94144 -0.92807 -0.78872 -0.74296 -0.72641 -0.69066 -0.68971 -0.68625 -0.65405 -0.61156 -0.59791 -0.59638 -0.55744 -0.53925 -0.52392 -0.51703 -0.51149 -0.48200 -0.46980 -0.46261 -0.44916 -0.42285 -0.41516 -0.41180 -0.40452 -0.39988 -0.39835 -0.39642 -0.39124 -0.38752 -0.37438 -0.36421 -0.36015 -0.35769 -0.35568 -0.34564 -0.34236 -0.33947 -0.33635 -0.33404 -0.31838 -0.31123 -0.31058 -0.30578 -0.29291 -0.28268 -0.28136 -0.28093 -0.27873 -0.27780 -0.27442 -0.26096 -0.24056 -0.23905 -0.23801 -0.23560 -0.22823</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05711 -0.04321 0.03394 0.05217 0.06681 0.08139 0.09166 0.09953 0.10323 0.10493 0.10892 0.11097 0.11860 0.12126 0.12184 0.12782 0.13169 0.13558 0.14327 0.14904 0.15132 0.15617 0.15868 0.16413 0.16736 0.16977 0.17129 0.17506 0.18037 0.19096 0.19228 0.19247 0.19751 0.19956 0.20189 0.20348 0.20985 0.21339 0.21727 0.22510 0.22715 0.22915 0.23384 0.23688 0.24695 0.24940 0.25846 0.26416 0.26907 0.27486 0.27880 0.28007 0.28387 0.28633 0.29563 0.29979 0.30801 0.31139 0.32524 0.33361 0.34206 0.35757 0.36182 0.36822 0.37498 0.37807 0.38095 0.39697 0.39945 0.40736 0.41352 0.41689 0.42313 0.44110 0.45393 0.45532 0.46564 0.46740 0.46971 0.48501 0.49102 0.49505 0.50059 0.51009 0.52173 0.52770 0.52993 0.53562 0.54410 0.55134 0.55807 0.57298 0.58253 0.59157 0.60921 0.63806 0.64787 0.66668 0.69839 0.70090 0.72161 0.72587 0.73836 0.74039 0.75964 0.78197 0.79576 0.80629 0.81758 0.82357 0.83815 0.84173 0.85237 0.86819 0.89748 0.90030 0.91808 0.92756 0.93589 0.94316 0.95893 0.96048 0.98100 1.00106 1.02009 1.04168 1.05041 1.05583 1.06839 1.07028 1.08052 1.09382 1.10528 1.11971 1.13317 1.13776 1.16145 1.16460 1.18360 1.18980 1.19612 1.21567 1.22068 1.23652 1.24998 1.27134 1.27866 1.29306 1.31341 1.33547 1.38400 1.40416 1.41034 1.44851 1.48765 1.51881 1.54220 1.56111 1.67329 1.73153 1.81062 22.34921 22.42307 22.44484 22.55087 22.58657 22.59993 22.60412 22.61076 22.65235 22.66130 22.67907 22.68553 22.68727 22.69313 22.71014 22.71859 22.72913 41.44433 41.51790 41.54972 41.56786</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O 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="47">-0.294955 -0.251493 -0.413804 -0.239725 0.452225 -0.103530 -0.111465 -0.107664 -0.552780 -0.529787 -0.548801 -0.451842 -0.454249 -0.450817 -0.085717 -0.437809 -0.700259 0.271971 -0.527500 -0.476852 0.192305 0.197477 0.197134 0.197713 0.200576 0.206109 0.211010 0.210079 0.225685 0.198731 0.195241 0.197797 0.198461 0.191570 0.196116 0.193282 0.247960 0.226313 0.211826 0.217648 0.218797 0.226079 0.256379 0.275748 0.287609 0.259265 0.377945</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O 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="21">-0.294955 -0.251493 -0.035858 -0.239725 0.452225 0.093947 0.085668 0.090049 -0.146095 -0.108698 -0.124385 -0.058804 -0.064218 -0.061419 0.162243 0.000330 -0.037736 0.271971 0.004627 0.070021 0.192305</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">7.09314226e-01 -2.76477862e-01 2.10389353e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.18242718e+02 2.91325891e+00 1.74917775e+02 -1.62512806e-01 5.00807238e+00 1.60802652e+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">-11.4633 -0.0006 0.0004 0.0006 5.1901 14.8858 17.6664 22.5828 36.7053</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">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>
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.431</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.397</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.882</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.868</scalar>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.881</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.605</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.683</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.492</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.847</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.810</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.201</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.605</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.912</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">19.714441</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0075</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3197 1.1325 -1.1356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1036 3.2417 -8.3454 8.3197 1.1325 -1.1356</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-963.1067776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.251E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.512E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4041086</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4245705</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H26O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7243924 -0.2938118 0.1129631</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
