<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-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="3.5919"
                        y3="-1.0693"
                        z3="1.1070"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.4321"
                        y3="-1.1621"
                        z3="-1.0429"/>
                  <atom elementType="C" id="a3" x3="0.1350" y3="0.9359" z3="0.1311"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2697"
                        y3="-0.1297"
                        z3="-0.1091"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0747"
                        y3="0.1841"
                        z3="0.8274"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6870"
                        y3="0.4214"
                        z3="-0.4744"/>
                  <atom elementType="C" id="a7" x3="0.6759" y3="2.0412" z3="1.0731"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7689"
                        y3="-1.2480"
                        z3="-1.0475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5303"
                        y3="-1.0192"
                        z3="0.0102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0761"
                        y3="1.5828"
                        z3="0.4661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9946"
                        y3="2.6466"
                        z3="0.6009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2369"
                        y3="1.1261"
                        z3="1.2232"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4471"
                        y3="-1.9610"
                        z3="-0.4548"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3521"
                        y3="1.5978"
                        z3="-1.1852"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5263"
                        y3="0.3595"
                        z3="1.5128"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9842"
                        y3="-0.4783"
                        z3="0.2977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8986"
                        y3="0.8268"
                        z3="-1.9407"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8244"
                        y3="-1.2808"
                        z3="-0.2505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6795"
                        y3="-0.6922"
                        z3="-0.2003"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0891"
                        y3="-1.4454"
                        z3="0.7608"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5482"
                        y3="0.4139"
                        z3="-0.7800"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.0747"
                        y3="0.4694"
                        z3="-2.0296"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.4787"
                        y3="-2.1197"
                        z3="1.5047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3788"
                        y3="-0.6128"
                        z3="0.8739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6989"
                        y3="-0.2361"
                        z3="1.7736"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8242"
                        y3="1.6253"
                        z3="2.0786"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0573"
                        y3="2.8498"
                        z3="1.1794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5547"
                        y3="-1.9959"
                        z3="-1.2051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5198"
                        y3="-0.8513"
                        z3="-2.0376"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0042"
                        y3="2.0553"
                        z3="0.1180"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2996"
                        y3="1.2242"
                        z3="1.4790"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.3225"
                        y3="3.3991"
                        z3="1.3281"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.8599"
                        y3="3.1776"
                        z3="-0.3470"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4456"
                        y3="1.8674"
                        z3="0.4476"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9557"
                        y3="1.6931"
                        z3="2.1190"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1209"
                        y3="-2.5525"
                        z3="0.4108"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.8296"
                        y3="-2.6767"
                        z3="-1.1925"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.4556"
                        y3="2.0484"
                        z3="-1.7566"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.8604"
                        y3="0.8925"
                        z3="-1.8481"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.0527"
                        y3="2.4157"
                        z3="-0.9904"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.3552"
                        y3="-0.2934"
                        z3="2.3801"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.3098"
                        y3="1.0677"
                        z3="1.8126"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.9556"
                        y3="1.0425"
                        z3="-2.1446"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.6003"
                        y3="0.0350"
                        z3="-2.6357"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.3611"
                        y3="1.7352"
                        z3="-2.2116"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.0711"
                        y3="-2.1564"
                        z3="-0.8497"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.9362"
                        y3="-0.9024"
                        z3="1.1974"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.4779"
                        y3="-2.0454"
                        z3="-0.0716"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.7171"
                        y3="-2.1426"
                        z3="1.5213"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.3906"
                        y3="1.0507"
                        z3="-0.5188"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.5426"
                        y3="1.1441"
                        z3="-2.7408"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.2459"
                        y3="-0.1150"
                        z3="-2.4072"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.3099"
                        y3="-2.3234"
                        z3="2.5654"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.5189"
                        y3="-1.8092"
                        z3="1.3676"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.2675"
                        y3="-3.0291"
                        z3="0.9342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,14,17,23,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,2,1/CRV:1.3,6.3,14.3,15.3,18.3,22.1/rA:55OO1CCCCCCC3CCCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s1;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9118.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=000019505.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 20 21 21 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">19 23 19 4 5 7 14 6 8 24 9 12 25 10 17 19 11 26 27 13 28 29 13 18 11 30 31 32 33 15 34 35 36 37 38 39 40 16 41 42 18 20 21 43 44 45 46 47 48 49 22 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3634 1.4311 1.2236 1.575 1.5854 1.5497 1.5518 1.5639 1.5434 1.1007 1.5242 1.5475 1.1014 1.5443 1.536 1.5167 1.5259 1.0982 1.0967 1.5292 1.0962 1.0953 1.5088 1.3458 1.523 1.0981 1.0975 1.0966 1.0948 1.5278 1.093 1.0968 1.098 1.0967 1.0872 1.0933 1.0944 1.5453 1.099 1.0979 1.5132 1.5397 1.5085 1.0979 1.095 1.0897 1.0893 1.0968 1.0973 1.0967 1.3375 1.0878 1.0863 1.0821 1.0932 1.0942 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">19 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 12 4 4 4 10 10 17 3 3 3 11 11 26 4 4 4 13 13 28 5 5 13 6 6 6 11 11 30 7 7 7 10 10 32 5 5 5 15 15 34 8 8 8 9 9 36 3 3 3 38 38 39 12 12 12 16 16 41 15 15 15 18 18 20 6 6 6 43 43 44 9 9 16 1 1 2 16 16 16 47 47 48 16 16 22 21 21 51 1 1 1 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">23 5 7 14 7 14 14 6 8 24 8 24 24 9 12 25 12 25 25 10 17 19 17 19 19 11 26 27 26 27 27 13 28 29 28 29 29 13 18 18 11 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 18 20 21 20 21 21 43 44 45 44 45 45 16 46 46 2 6 6 47 48 49 48 49 49 22 50 50 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">115.4464 107.2094 108.892 112.6659 109.7291 109.5913 108.7204 116.7499 110.4371 103.4236 114.0397 105.8686 104.9005 111.5284 113.3738 107.3304 113.1537 105.1525 105.5905 110.5545 116.1575 106.9833 110.3768 106.0961 106.0319 113.3594 109.486 110.5755 108.4748 108.3752 106.3061 111.1135 110.4364 111.1604 107.9171 109.7788 106.2701 116.3217 123.0071 120.618 113.5968 110.0905 111.571 109.1286 106.9269 105.132 111.3429 108.9922 110.7337 109.006 110.4577 106.1476 112.1406 112.0096 109.3312 108.2811 108.7205 106.1349 113.5344 108.6936 108.7183 107.8539 111.3623 106.4005 112.9181 112.6499 111.6374 107.1048 105.0346 107.003 111.9049 108.4393 109.2925 110.1564 110.6697 106.1907 110.1988 108.4619 110.6026 109.0193 109.9633 108.547 111.2101 112.1817 112.9168 106.647 105.3629 108.0979 124.317 118.7241 116.8721 126.4117 109.5312 124.0571 111.2845 111.6886 111.3743 107.3981 107.4968 107.3738 124.033 117.6594 118.3075 119.0122 125.0828 115.9049 108.1033 110.2428 110.2159 108.7383 108.7382 110.7348</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">23 23 19 19 19 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 24 24 24 3 3 3 6 6 6 24 24 24 3 3 12 12 25 25 3 3 3 9 9 9 25 25 25 4 4 4 17 17 17 19 19 19 4 4 4 10 10 10 19 19 19 4 4 10 10 17 17 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 18 18 18 5 5 13 13 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 12 12 12 41 41 41 42 42 42 15 15 20 20 21 21 15 15 15 18 18 18 21 21 21 15 15 18 18 20 20 16 16 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">19 19 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">2 6 53 54 55 6 8 24 6 8 24 6 8 24 9 12 25 9 12 25 9 12 25 11 26 27 11 26 27 11 26 27 38 39 40 38 39 40 38 39 40 10 17 19 10 17 19 10 17 19 13 28 29 13 28 29 13 28 29 13 18 13 18 13 18 15 34 35 15 34 35 15 34 35 11 30 31 11 30 31 11 30 31 43 44 45 43 44 45 43 44 45 1 2 1 2 1 2 10 32 33 10 32 33 10 32 33 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 16 46 16 46 7 32 33 7 32 33 7 32 33 16 41 42 16 41 42 16 41 42 18 20 21 18 20 21 18 20 21 9 46 9 46 9 46 47 48 49 47 48 49 47 48 49 22 50 22 50 22 50 51 52 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-0.005 179.9746 179.9191 61.1825 -61.3597 -166.0985 61.474 -50.3069 -47.445 -179.8725 68.3467 73.2542 -59.1733 -170.9541 -55.0454 175.833 59.6285 -173.1561 57.7223 -58.4822 67.5325 -61.5891 -177.7936 52.4179 -68.8456 174.3498 169.479 48.2154 -68.5892 -70.6766 168.0599 51.2553 -55.2019 66.2938 -173.2814 -174.4743 -52.9787 67.4462 65.5956 -172.9087 -52.4839 46.2495 -80.51 161.3446 177.0173 50.2579 -67.8876 -68.1786 165.0619 46.9164 -59.6019 -179.3252 62.9752 166.5962 46.8729 -70.8266 51.2232 -68.5001 173.8004 48.7398 -133.9019 177.9775 -4.6641 -67.2737 110.0846 163.602 41.614 -75.7381 35.3139 -86.6741 155.9738 -79.1721 158.8399 41.4878 -49.3803 -172.1 71.5732 80.5248 -42.1949 -158.5218 -165.0308 72.2494 -44.0774 -170.6274 -51.2819 71.1696 62.5245 -178.13 -55.6785 -51.9605 67.385 -170.1636 -58.0257 121.9545 60.0226 -119.9972 177.4085 -2.6113 -58.3692 -178.6515 64.9395 63.4609 -56.8214 -173.2304 178.4794 58.1972 -58.2118 49.9308 -70.0953 174.4772 171.1435 51.1175 -64.31 -73.4413 166.5326 51.1051 -45.5928 74.9085 -168.6998 136.9814 -102.5174 13.8743 -4.0235 179.4762 173.2251 -3.2752 56.3189 176.593 -67.1472 179.5666 -60.1593 56.1005 -67.2068 53.0673 169.3271 -58.4869 63.2192 178.5679 65.6047 -172.6892 -57.3405 -179.4996 -57.7934 57.5553 48.3873 167.6563 -73.4126 -72.3264 46.9426 165.8737 170.548 -70.183 48.7482 -17.9751 158.5844 -136.9043 39.6552 104.203 -79.2375 58.0661 178.0851 -61.8653 178.0737 -61.9073 58.1423 -62.1531 57.8659 177.9155 121.9345 -57.9419 -0.0038 -179.8802 -119.1859 60.9377 -179.8767 0.2698 -0.001 -179.8545</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 20503 NPrTT= 102054 LenC2= 18388 LenP2D= 57870.</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= 294 RedAO= T EigKep= 7.49D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 330</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="159">0.00147 0.00244 0.00281 0.00384 0.00481 0.00534 0.00548 0.00569 0.00603 0.00677 0.00878 0.01057 0.01157 0.01281 0.01502 0.01600 0.01839 0.02054 0.02175 0.02676 0.02814 0.02877 0.02921 0.02986 0.03309 0.03792 0.03862 0.04152 0.04318 0.04397 0.04576 0.04611 0.04691 0.04786 0.04865 0.04883 0.04957 0.05098 0.05160 0.05276 0.05368 0.05383 0.05441 0.05461 0.05514 0.05595 0.05659 0.05750 0.05814 0.05846 0.06004 0.06064 0.06528 0.06737 0.07178 0.07748 0.07920 0.07994 0.08093 0.08143 0.08185 0.08220 0.08374 0.08440 0.09265 0.09584 0.10174 0.10584 0.10734 0.11382 0.11829 0.12267 0.12834 0.13440 0.14285 0.14340 0.15536 0.15691 0.15856 0.15932 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16028 0.16050 0.16151 0.16266 0.16524 0.16721 0.18337 0.19596 0.20743 0.21544 0.21723 0.22506 0.23180 0.24585 0.25286 0.25704 0.25879 0.26343 0.27042 0.27306 0.27423 0.27638 0.28046 0.28428 0.28575 0.28738 0.28966 0.29190 0.29598 0.30033 0.30569 0.30758 0.31738 0.32941 0.33482 0.33631 0.33804 0.33855 0.33894 0.33903 0.33924 0.33928 0.33990 0.34008 0.34034 0.34043 0.34050 0.34053 0.34063 0.34107 0.34176 0.34250 0.34253 0.34301 0.34337 0.34352 0.34398 0.34445 0.34599 0.34824 0.34896 0.34976 0.35079 0.35441 0.35726 0.36708 0.39770 0.50739 0.53959 0.58562 0.90028</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.61095427D-07.</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">0.00129731 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000108 0.00000080</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="347">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="347">2.65276 2.79976 2.36769 2.97517 3.00547 2.94483 2.93736 2.99677 2.92240 2.10095 2.89358 2.93098 2.11012 2.96155 2.93090 2.92204 2.91695 2.10063 2.09085 2.92658 2.09408 2.08988 2.88040 2.57376 2.91597 2.09382 2.09109 2.09312 2.09272 2.91084 2.08974 2.09001 2.10259 2.09129 2.07956 2.08697 2.08822 2.95430 2.09649 2.09417 2.88040 2.94722 2.89410 2.08535 2.08361 2.08127 2.08119 2.09186 2.08912 2.08909 2.56239 2.08588 2.07176 2.07184 2.07736 2.08452 2.08476 2.01649 1.85214 1.90023 1.97910 1.89084 1.91154 1.92680 2.03732 1.93547 1.82939 1.97052 1.81064 1.86111 1.95186 1.97822 1.83321 1.95022 1.86465 1.87641 1.90394 2.01991 1.86891 1.92421 1.88169 1.85939 1.97963 1.89685 1.91305 1.89195 1.91479 1.86381 1.92308 1.92646 1.93152 1.90436 1.91863 1.85864 2.02339 2.14393 2.11306 1.95712 1.90392 1.90033 1.92809 1.89897 1.87333 1.93604 1.91267 1.92533 1.90206 1.93213 1.85364 1.94989 1.92262 1.91617 1.88784 1.91595 1.86945 1.98367 1.87402 1.93406 1.88344 1.92343 1.85962 1.96440 1.94311 1.93215 1.87952 1.87033 1.87008 1.94497 1.91762 1.92370 1.89119 1.91520 1.86935 1.89928 1.90157 1.91179 1.89947 1.97349 1.87709 1.91482 1.95399 1.94648 1.86671 1.88409 1.89473 2.18869 2.07154 2.02080 2.11653 1.95389 2.21271 1.93244 1.93806 1.92779 1.88483 1.88785 1.89129 2.21915 1.98884 2.07519 2.11949 2.11715 2.04653 1.82943 1.92574 1.92573 1.94108 1.94052 1.90088 -0.00159 -3.13267 3.13481 1.04356 -1.05780 -2.88280 1.11057 -0.89138 -0.85094 -3.14075 1.14048 1.30131 -0.98850 -2.99045 -0.98282 3.07668 1.03325 -3.02100 1.03850 -1.00493 1.15958 -1.06410 -3.10754 0.90725 -1.19831 3.05386 2.91418 0.80862 -1.22239 -1.27593 2.90169 0.87068 -0.86152 1.25071 -2.95420 -2.92655 -0.81432 1.26395 1.27607 -2.89489 -0.81661 0.86526 -1.31611 2.89720 3.13871 0.95734 -1.11254 -1.13668 2.96514 0.89526 -1.06191 3.11682 1.06374 2.89735 0.79290 -1.26018 0.92010 -1.18436 3.04575 0.85247 -2.36882 3.09111 -0.13018 -1.14431 1.91758 2.92696 0.82827 -1.22637 0.70242 -1.39627 2.83227 -1.33824 2.84625 0.79161 -0.92242 -3.06398 1.17992 1.31375 -0.82781 -2.86710 -2.94620 1.19543 -0.84386 -2.87789 -0.80824 1.31871 1.23440 -2.97914 -0.85220 -0.80277 1.26688 -2.88936 -0.99336 2.15946 1.05326 -2.07712 3.11857 -0.01180 -1.02408 -3.12503 1.12328 1.08425 -1.01670 -3.05158 3.11345 1.01250 -1.02238 0.85965 -1.22196 3.03682 2.97733 0.89572 -1.12868 -1.27363 2.92795 0.90355 -0.77866 1.29757 -2.96153 2.44111 -1.76585 0.25824 -0.08986 3.12530 2.96804 -0.09998 1.02473 3.13197 -1.11870 -3.13064 -1.02340 1.00911 -1.07840 1.02884 3.06136 -1.09132 1.00503 3.06107 1.02763 3.12398 -1.10316 3.06189 -1.12495 0.93110 0.83193 2.90065 -1.33359 -1.27994 0.78878 2.83773 2.96762 -1.24685 0.80210 -0.26485 2.80508 -2.33489 0.73503 1.86363 -1.34964 1.03144 3.12513 -1.05932 3.10004 -1.08946 1.00928 -1.03938 1.05431 -3.13014 1.97109 -1.17226 -0.15035 2.98948 -2.24785 0.89198 3.13857 0.00165 -0.00119 -3.13810</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">0.000121 0.000019 0.006978 0.001297</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">-7.516453e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 20 21 21 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">19 23 19 4 5 7 14 6 8 24 9 12 25 10 17 19 11 26 27 13 28 29 13 18 11 30 31 32 33 15 34 35 36 37 38 39 40 16 41 42 18 20 21 43 44 45 46 47 48 49 22 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4038 1.4817 1.2528 1.5745 1.5905 1.5583 1.5543 1.586 1.5465 1.1117 1.5312 1.551 1.1166 1.5671 1.5509 1.5461 1.5436 1.1116 1.1064 1.5486 1.1081 1.1059 1.5242 1.362 1.543 1.108 1.1066 1.1076 1.1074 1.5404 1.1059 1.106 1.1126 1.1066 1.1005 1.1043 1.105 1.5633 1.1094 1.1082 1.5242 1.5596 1.5315 1.1035 1.1026 1.1013 1.1013 1.107 1.1055 1.1055 1.356 1.1037 1.0963 1.0963 1.0993 1.1031 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">19 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 12 4 4 4 10 10 17 3 3 3 11 11 26 4 4 4 13 13 28 5 5 13 6 6 6 11 11 30 7 7 7 10 10 32 5 5 5 15 15 34 8 8 8 9 9 36 3 3 3 38 38 39 12 12 12 16 16 41 15 15 15 18 18 20 6 6 6 43 43 44 9 9 16 1 1 2 16 16 16 47 47 48 16 16 22 21 21 51 1 1 1 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">23 5 7 14 7 14 14 6 8 24 8 24 24 9 12 25 12 25 25 10 17 19 17 19 19 11 26 27 26 27 27 13 28 29 28 29 29 13 18 18 11 30 31 30 31 31 10 32 33 32 33 33 15 34 35 34 35 35 9 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 18 20 21 20 21 21 43 44 45 44 45 45 16 46 46 2 6 6 47 48 49 48 49 49 22 50 50 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">115.5268 106.1219 108.8763 113.4363 108.3354 109.5147 110.362 116.738 110.9389 104.7917 112.9151 103.718 106.6023 111.8271 113.348 105.0303 111.748 106.8383 107.5052 109.0718 115.7279 107.0906 110.2473 107.8223 106.5409 113.4236 108.6861 109.6024 108.4065 109.7089 106.7868 110.1919 110.3758 110.681 109.1003 109.9316 106.4829 115.9335 122.8367 121.0684 112.1376 109.0843 108.8832 110.4674 108.8127 107.3248 110.9338 109.5936 110.3148 108.9735 110.7015 106.1987 111.7195 110.1726 109.7915 108.1541 109.7799 107.1016 113.6624 107.3783 110.8015 107.9089 110.2102 106.5466 112.5486 111.3636 110.699 107.7005 107.1373 107.1346 111.4276 109.8723 110.2263 108.356 109.7366 107.1071 108.8164 108.9515 109.5471 108.8269 113.0727 107.5489 109.7154 111.9535 111.5264 106.9565 107.9467 108.5586 125.3969 118.6887 115.7915 121.2673 111.9561 126.7733 110.7256 111.0401 110.4589 107.9927 108.1615 108.3603 127.1311 113.9598 118.9091 121.4367 121.3032 117.2597 104.8096 110.3309 110.3303 111.2159 111.1848 108.9306</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">23 23 19 19 19 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 24 24 24 3 3 3 6 6 6 24 24 24 3 3 12 12 25 25 3 3 3 9 9 9 25 25 25 4 4 4 17 17 17 19 19 19 4 4 4 10 10 10 19 19 19 4 4 10 10 17 17 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 18 18 18 5 5 13 13 6 6 6 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 12 12 12 41 41 41 42 42 42 15 15 20 20 21 21 15 15 15 18 18 18 21 21 21 15 15 18 18 20 20 16 16 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">19 19 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">2 6 53 54 55 6 8 24 6 8 24 6 8 24 9 12 25 9 12 25 9 12 25 11 26 27 11 26 27 11 26 27 38 39 40 38 39 40 38 39 40 10 17 19 10 17 19 10 17 19 13 28 29 13 28 29 13 28 29 13 18 13 18 13 18 15 34 35 15 34 35 15 34 35 11 30 31 11 30 31 11 30 31 43 44 45 43 44 45 43 44 45 1 2 1 2 1 2 10 32 33 10 32 33 10 32 33 9 36 37 9 36 37 9 36 37 8 36 37 8 36 37 16 46 16 46 7 32 33 7 32 33 7 32 33 16 41 42 16 41 42 16 41 42 18 20 21 18 20 21 18 20 21 9 46 9 46 9 46 47 48 49 47 48 49 47 48 49 22 50 22 50 22 50 51 52 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-0.0964 -179.4833 179.61 59.7984 -60.6157 -165.1609 63.5712 -51.1028 -48.744 -180.0119 65.3141 74.5549 -56.713 -171.387 -56.2983 176.2835 59.21 -173.0789 59.5029 -57.5706 66.5 -60.9182 -177.9917 51.9577 -68.6919 174.9432 166.9485 46.2989 -70.066 -73.1594 166.191 49.8261 -49.5188 71.5396 -169.3835 -167.8604 -46.802 72.275 72.9612 -165.9804 -46.9034 49.5773 -75.3868 166.0071 179.9237 54.9596 -63.6465 -65.0833 169.9526 51.3465 -60.7683 178.6666 61.0392 166.0157 45.4506 -72.1768 52.7684 -67.7967 174.5759 48.8882 -135.6907 177.1614 -7.4175 -65.5107 109.9103 167.6706 47.4291 -70.2913 40.2112 -80.0304 162.2492 -76.7144 163.044 45.3236 -52.8644 -175.5622 67.6062 75.2395 -47.4583 -164.2899 -168.8265 68.4757 -48.356 -164.9415 -46.3558 75.5066 70.7017 -170.7125 -48.8502 -46.0327 72.553 -165.5846 -56.9822 123.6721 60.2712 -119.0745 178.6105 -0.7352 -58.6685 -179.0445 64.37 62.1388 -58.2371 -174.8227 178.4046 58.0287 -58.5569 49.2178 -70.0521 173.9639 170.5461 51.2762 -64.7077 -73.033 167.6971 51.7131 -44.6484 74.3185 -169.7115 139.8431 -101.19 14.78 -5.1498 179.0623 170.0422 -5.7458 58.7317 179.4751 -64.0834 -179.3569 -58.6135 57.8279 -61.7797 58.9637 175.4051 -62.5337 57.5707 175.379 58.8833 178.9877 -63.204 175.4217 -64.474 53.3343 47.7116 166.2323 -76.3668 -73.2831 45.2376 162.6385 170.0814 -71.3979 46.0029 -15.2195 160.6769 -133.8186 42.0778 106.7423 -77.3612 59.1039 179.065 -60.6886 177.6181 -62.4209 57.8256 -59.5563 60.4048 -179.3488 112.9657 -67.1315 -8.5855 171.3173 -128.7576 51.1452 179.8187 0.0737 -0.0798</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.5919"
                                 y3="-1.0693"
                                 z3="1.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.4321"
                                 y3="-1.1621"
                                 z3="-1.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.1350" y3="0.9359" z3="0.1311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2697"
                                 y3="-0.1297"
                                 z3="-0.1091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.0747"
                                 y3="0.1841"
                                 z3="0.8274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6870"
                                 y3="0.4214"
                                 z3="-0.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6759" y3="2.0412" z3="1.0731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7689"
                                 y3="-1.2480"
                                 z3="-1.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5303"
                                 y3="-1.0192"
                                 z3="0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0761"
                                 y3="1.5828"
                                 z3="0.4661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9946"
                                 y3="2.6466"
                                 z3="0.6009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2369"
                                 y3="1.1261"
                                 z3="1.2232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.4471"
                                 y3="-1.9610"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3521"
                                 y3="1.5978"
                                 z3="-1.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5263"
                                 y3="0.3595"
                                 z3="1.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9842"
                                 y3="-0.4783"
                                 z3="0.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8986"
                                 y3="0.8268"
                                 z3="-1.9407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8244"
                                 y3="-1.2808"
                                 z3="-0.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6795"
                                 y3="-0.6922"
                                 z3="-0.2003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0891"
                                 y3="-1.4454"
                                 z3="0.7608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5482"
                                 y3="0.4139"
                                 z3="-0.7800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.0747"
                                 y3="0.4694"
                                 z3="-2.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.4787"
                                 y3="-2.1197"
                                 z3="1.5047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.3788"
                                 y3="-0.6128"
                                 z3="0.8739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6989"
                                 y3="-0.2361"
                                 z3="1.7736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.8242"
                                 y3="1.6253"
                                 z3="2.0786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0573"
                                 y3="2.8498"
                                 z3="1.1794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5547"
                                 y3="-1.9959"
                                 z3="-1.2051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.5198"
                                 y3="-0.8513"
                                 z3="-2.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0042"
                                 y3="2.0553"
                                 z3="0.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.2996"
                                 y3="1.2242"
                                 z3="1.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.3225"
                                 y3="3.3991"
                                 z3="1.3281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.8599"
                                 y3="3.1776"
                                 z3="-0.3470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4456"
                                 y3="1.8674"
                                 z3="0.4476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9557"
                                 y3="1.6931"
                                 z3="2.1190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.1209"
                                 y3="-2.5525"
                                 z3="0.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.8296"
                                 y3="-2.6767"
                                 z3="-1.1925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.4556"
                                 y3="2.0484"
                                 z3="-1.7566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.8604"
                                 y3="0.8925"
                                 z3="-1.8481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.0527"
                                 y3="2.4157"
                                 z3="-0.9904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.3552"
                                 y3="-0.2934"
                                 z3="2.3801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.3098"
                                 y3="1.0677"
                                 z3="1.8126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.9556"
                                 y3="1.0425"
                                 z3="-2.1446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.6003"
                                 y3="0.0350"
                                 z3="-2.6357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.3611"
                                 y3="1.7352"
                                 z3="-2.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.0711"
                                 y3="-2.1564"
                                 z3="-0.8497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.9362"
                                 y3="-0.9024"
                                 z3="1.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.4779"
                                 y3="-2.0454"
                                 z3="-0.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.7171"
                                 y3="-2.1426"
                                 z3="1.5213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.3906"
                                 y3="1.0507"
                                 z3="-0.5188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.5426"
                                 y3="1.1441"
                                 z3="-2.7408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.2459"
                                 y3="-0.1150"
                                 z3="-2.4072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.3099"
                                 y3="-2.3234"
                                 z3="2.5654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.5189"
                                 y3="-1.8092"
                                 z3="1.3676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.2675"
                                 y3="-3.0291"
                                 z3="0.9342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,14,17,23,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,2,1/CRV:1.3,6.3,14.3,15.3,18.3,22.1/rA:55OO1CCCCCCC3CCCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s1;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5328888 0.1525328 0.1436307</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-9.90388 -9.90361 -9.89268 -9.89176 -9.89046 -9.88915 -9.88385 -9.88300 -9.88198 -9.88102 -9.88019 -9.87766 -9.87652 -9.87629 -9.87488 -9.87434 -9.86934 -9.86434 -1.02843 -0.94735 -0.78424 -0.76513 -0.73381 -0.71521 -0.69011 -0.68070 -0.66634 -0.65769 -0.64885 -0.61234 -0.60322 -0.60102 -0.56486 -0.55396 -0.53975 -0.52897 -0.51301 -0.49812 -0.48372 -0.46430 -0.45048 -0.44395 -0.43676 -0.42382 -0.41727 -0.41039 -0.40703 -0.39967 -0.39351 -0.39042 -0.38116 -0.37546 -0.36873 -0.36451 -0.35996 -0.35655 -0.34570 -0.34276 -0.33561 -0.32973 -0.32891 -0.32792 -0.32295 -0.31571 -0.30934 -0.30574 -0.30487 -0.29584 -0.29160 -0.28688 -0.28504 -0.28093 -0.27513 -0.26977 -0.26308 -0.25868 -0.25412 -0.24081 -0.23841 -0.21837 -0.21502 -0.19533</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.03321 -0.01201 -0.00244 0.05307 0.07805 0.08531 0.09027 0.09552 0.10184 0.10371 0.10947 0.11467 0.11640 0.12271 0.12800 0.13379 0.13704 0.13810 0.14212 0.14650 0.15252 0.15544 0.15844 0.16104 0.16187 0.16695 0.16841 0.16919 0.17221 0.17609 0.17748 0.18157 0.18245 0.18904 0.19074 0.19468 0.19906 0.20050 0.20544 0.20894 0.21048 0.21665 0.21921 0.22613 0.22938 0.23127 0.23538 0.23789 0.24057 0.24276 0.24710 0.25593 0.25808 0.26227 0.26896 0.27283 0.27730 0.28525 0.28766 0.29187 0.30415 0.31174 0.31323 0.32198 0.32467 0.32716 0.33604 0.34414 0.35127 0.35887 0.36425 0.36705 0.37130 0.37818 0.38374 0.38702 0.39553 0.40129 0.40831 0.41435 0.42692 0.43060 0.43182 0.43388 0.43725 0.44096 0.45256 0.46315 0.47175 0.47797 0.48225 0.48867 0.50265 0.51834 0.52596 0.52994 0.53797 0.54690 0.54938 0.55250 0.55325 0.56903 0.57374 0.59030 0.59396 0.59416 0.60230 0.60944 0.61634 0.62373 0.64298 0.64786 0.66599 0.67765 0.68906 0.70258 0.70858 0.72699 0.75632 0.76424 0.79472 0.81339 0.82639 0.83594 0.84919 0.86050 0.86486 0.87567 0.88254 0.89488 0.90225 0.91845 0.93582 0.95024 0.95612 0.97251 0.98200 0.99363 1.01242 1.02397 1.03423 1.04078 1.05733 1.06247 1.06928 1.07357 1.09322 1.09767 1.10025 1.10735 1.11511 1.12140 1.13719 1.14531 1.15717 1.15962 1.16420 1.19048 1.19261 1.20115 1.20399 1.20979 1.23650 1.24447 1.25490 1.27125 1.27637 1.30039 1.30422 1.31411 1.34090 1.37787 1.39200 1.41226 1.42493 1.44695 1.47847 1.48408 1.50163 1.52856 1.57266 1.65875 1.71988 1.78030 22.41310 22.47111 22.51504 22.51873 22.57487 22.59873 22.61738 22.62573 22.63910 22.65255 22.68613 22.69905 22.70781 22.71559 22.72011 22.72735 22.73693 22.76323 22.77013 22.79462 22.82464 41.52928 41.57550</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.720301"
                                 y3="-0.719935"
                                 z3="-0.167748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.065946"
                                 y3="-1.533275"
                                 z3="0.84965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.728014"
                                 y3="0.346854"
                                 z3="-0.753226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.309769"
                                 y3="0.600194"
                                 z3="-2.017963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.55155"
                                 y3="-2.322068"
                                 z3="1.475737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.390303"
                                 y3="-0.535872"
                                 z3="0.928793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.671385"
                                 y3="-0.123328"
                                 z3="1.741303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.730862"
                                 y3="1.701099"
                                 z3="2.045291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.110323"
                                 y3="2.922802"
                                 z3="1.060416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.650144"
                                 y3="-1.981044"
                                 z3="-1.140998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.611662"
                                 y3="-0.853683"
                                 z3="-2.033703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.075714"
                                 y3="2.030349"
                                 z3="0.295169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.20133"
                                 y3="1.175765"
                                 z3="1.594187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.313043"
                                 y3="3.480793"
                                 z3="1.333361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.93707"
                                 y3="3.202393"
                                 z3="-0.375055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.508665"
                                 y3="1.804445"
                                 z3="0.198946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.99229"
                                 y3="1.877218"
                                 z3="1.899952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.086206"
                                 y3="-2.510852"
                                 z3="0.4624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.806247"
                                 y3="-2.699858"
                                 z3="-1.153066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.51838"
                                 y3="1.921909"
                                 z3="-1.913502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.904137"
                                 y3="0.85209"
                                 z3="-1.87519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.976204"
                                 y3="2.46123"
                                 z3="-1.123456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.315667"
                                 y3="-0.252512"
                                 z3="2.348295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.340617"
                                 y3="1.089222"
                                 z3="1.77275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.044465"
                                 y3="1.00349"
                                 z3="-2.077738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.566391"
                                 y3="0.181819"
                                 z3="-2.610012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.495601"
                                 y3="1.887043"
                                 z3="-2.072578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.073414"
                                 y3="-2.180802"
                                 z3="-0.848497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.927525"
                                 y3="-1.006081"
                                 z3="1.302528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.449592"
                                 y3="-2.183661"
                                 z3="0.042203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.607868"
                                 y3="-2.174318"
                                 z3="1.625115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.677578"
                                 y3="0.789929"
                                 z3="-0.406425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.894004"
                                 y3="1.231432"
                                 z3="-2.697769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.374438"
                                 y3="0.178096"
                                 z3="-2.403921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.341046"
                                 y3="-2.557404"
                                 z3="2.528706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.599551"
                                 y3="-2.006226"
                                 z3="1.339099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.351819"
                                 y3="-3.190578"
                                 z3="0.825495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,14,17,23,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,2,1/CRV:1.3,6.3,14.3,15.3,18.3,22.1/rA:55OO1CCCCCCC3CCCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s1;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5178149 0.1486672 0.1382023</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= 281 281 282 284 284 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 20503 NPrTT= 102054 LenC2= 18288 LenP2D= 57405.</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= 294 RedAO= T EigKep= 7.76D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 283 284 284 284 285 MxSgAt= 55 MxSgA2= 55.</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">-967.957089170697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.051985921014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094896750316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.392702063625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340716142612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.093311239775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.299390823850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.371144041713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.277832801938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.522788384954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151644343242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.523094331277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305946322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.523460174259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365842982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.523487182017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027007758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524194556853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000707374836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524201542846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006985993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524198441798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003101048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202565654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004123856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202663910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202668932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202669408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202669474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.524202669532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-968.524202670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.646235574997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.541415046648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.464231226695e+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">IVT=      281496 IEndB=      281496 NGot=   402653184 MDV=   402475059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475059 LenY=   402388182</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.44684024e-01 6.52416952e-02 9.57762124e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004560415 -0.000982434 0.016080382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032787567 -0.026380702 -0.018308128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591229 0.002714321 -0.005128356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014539969 0.000640546 0.000068404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589996 0.003043194 -0.003946923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331899 0.004841523 -0.002306134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291803 -0.001031876 -0.000352447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006396568 0.003693752 0.000924556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303941 0.004568983 -0.002468712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090132 0.009415054 0.007579093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779235 0.002304500 -0.002053600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001978230 -0.000605372 0.000121934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730588 0.001208343 -0.000818292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402285 -0.001119071 0.001948161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398088 0.001571588 0.001483672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307866 -0.004202502 0.003414407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151362 0.003826607 -0.005713813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005887657 -0.000987060 0.006765189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029508764 0.025686983 -0.001622813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005424163 -0.004627720 0.000602259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002508471 -0.002424332 0.006987045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004169199 0.010444837 -0.019417405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012207869 -0.016549512 0.011776641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003938031 -0.000731381 0.006260606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008050350 -0.001925309 0.007254875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084669 -0.004448979 0.007465290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006759063 0.003014019 0.000211952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007504341 -0.004090214 -0.001709930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264797 0.003249993 -0.005826940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005923567 0.001127928 -0.005002545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000824469 -0.006708704 0.003703080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002723095 0.005282578 0.004156554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108276 0.003989456 -0.006865510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290327 0.003436296 -0.007811923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823734 0.003502774 0.004860745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485328 -0.004698701 0.006904595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381236 -0.004401396 -0.002623769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009232013 0.002126718 -0.004050113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667442 -0.005156015 -0.002724386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005930597 0.003604948 0.003485221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000707366 -0.007049085 0.003415512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006285119 0.003624762 0.000345122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004900686 -0.002236049 0.001892557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430594 -0.003721832 -0.002626402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007171370 0.006220149 -0.000126128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050712 -0.005507775 -0.003886866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005018831 0.003997380 0.002370845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444329 -0.002360568 -0.005036547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003358888 -0.002890254 0.004480906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007679736 0.003955379 0.005124737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002885806 0.004192711 -0.007256256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006880255 -0.005246292 0.001021421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637012 0.001965821 0.005010009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877989 -0.001515940 -0.003295556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769044 -0.005652066 -0.004736274</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032787567</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006913061</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541353088479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541373928467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020839987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541373018154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000910312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374192818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001174663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374230910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374236132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374237123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374237241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541374237214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-968.541374237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.633771727926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.487854972039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.438195895773e+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">IVT=      281496 IEndB=      281496 NGot=   402653184 MDV=   402475059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475059 LenY=   402388182</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">Fock matrices will be formed incrementally for  20 cycles.</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.803411 -18.755889 -10.019203 -9.949479 -9.924591 -9.911567 -9.907629 -9.897384 -9.897269 -9.896654 -9.895883 -9.891744 -9.889919 -9.889350 -9.887222 -9.885698 -9.884554 -9.883441 -9.882081 -9.881030 -9.880663 -9.876207 -9.871407 -1.003665 -0.924481 -0.781197 -0.759464 -0.728855 -0.710986 -0.684583 -0.677902 -0.657125 -0.653558 -0.646406 -0.611413 -0.603087 -0.599407 -0.562872 -0.553401 -0.537566 -0.527026 -0.511688 -0.490064 -0.481015 -0.463369 -0.445594 -0.442019 -0.424096 -0.416945 -0.412247 -0.405746 -0.404144 -0.397311 -0.393080 -0.388733 -0.380229 -0.374713 -0.368488 -0.364731 -0.359434 -0.354284 -0.344480 -0.341604 -0.336054 -0.331282 -0.329346 -0.324940 -0.322968 -0.317096 -0.310001 -0.306935 -0.304537 -0.298922 -0.291957 -0.288584 -0.286621 -0.282448 -0.275568 -0.271653 -0.265329 -0.260566 -0.252339 -0.241229 -0.239229 -0.217905 -0.216812 -0.197018 -0.043579 -0.016675 -0.009845 0.038445 0.072213 0.082222 0.087434 0.091395 0.096417 0.099177 0.106877 0.110429 0.111267 0.119601 0.124458 0.127542 0.130683 0.133499 0.137604 0.139582 0.144921 0.148844 0.150422 0.153698 0.155164 0.160564 0.163081 0.165396 0.167556 0.171342 0.173159 0.174786 0.176438 0.183185 0.184804 0.189453 0.189721 0.192258 0.199223 0.201428 0.205950 0.209427 0.213038 0.215042 0.221925 0.225026 0.228352 0.232138 0.236574 0.239126 0.242117 0.243769 0.250329 0.255999 0.262239 0.265478 0.277465 0.278104 0.284096 0.285257 0.291425 0.302050 0.307516 0.312973 0.316544 0.325457 0.327336 0.334680 0.342623 0.350293 0.356083 0.361015 0.365782 0.371711 0.372290 0.383830 0.387573 0.393741 0.400506 0.406856 0.415436 0.416915 0.419512 0.430225 0.432998 0.437744 0.440450 0.450568 0.454645 0.470640 0.474073 0.479036 0.490135 0.501238 0.510583 0.515457 0.522776 0.528271 0.532701 0.542850 0.545588 0.554496 0.559333 0.572315 0.578525 0.588043 0.593862 0.601214 0.602641 0.616815 0.625776 0.643402 0.658400 0.667641 0.673890 0.698342 0.705284 0.720600 0.751546 0.772947 0.793798 0.807028 0.823398 0.831443 0.844967 0.856112 0.860217 0.871628 0.875636 0.882559 0.893988 0.909339 0.928521 0.943846 0.946098 0.962927 0.972411 0.988313 0.999659 1.014456 1.025410 1.035660 1.046542 1.047496 1.055126 1.071877 1.080561 1.088394 1.093319 1.099135 1.109525 1.116385 1.129078 1.135448 1.143965 1.151822 1.158508 1.176592 1.182918 1.183775 1.191340 1.196491 1.224952 1.233155 1.248301 1.260627 1.277495 1.278952 1.292975 1.308223 1.336300 1.359206 1.383840 1.399280 1.401726 1.436482 1.452394 1.468789 1.494043 1.515822 1.563384 1.642126 1.710154 1.773654 22.403428 22.462147 22.504819 22.511049 22.569561 22.592993 22.613303 22.616228 22.629532 22.643644 22.678264 22.688359 22.693820 22.702208 22.704996 22.713360 22.725111 22.751590 22.758081 22.781659 22.815104 41.522212 41.571934</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.115829 29.116626 15.955540 15.958476 15.958035 15.958896 15.959257 15.957300 15.956068 15.956848 15.955064 15.957062 15.956493 15.957412 15.957069 15.956520 15.956707 15.956282 15.953912 15.956401 15.956406 15.955529 15.955066 2.482845 2.824519 1.292924 1.354682 1.394620 1.374185 1.463320 1.463933 1.559173 1.522143 1.455519 1.342084 1.407746 1.445860 1.460863 1.360709 1.416583 1.447136 1.355762 1.632655 1.435038 1.259336 1.123505 1.068576 1.203344 1.128499 1.068804 1.572064 1.149021 1.184214 1.388816 1.057930 1.063133 1.294088 1.141227 1.219628 1.072950 1.131067 1.165932 1.297875 1.088305 1.127279 1.239060 1.169007 1.216947 1.261626 1.539638 1.491915 1.285218 1.445342 1.248194 1.309265 1.284418 1.268664 1.344248 1.357736 1.277222 1.376787 2.188061 1.588073 1.494497 1.192022 2.242511 1.247445 2.308676 1.330688 1.435767 1.868174 1.181263 1.162283 1.093725 1.130510 1.144130 1.136417 1.100929 1.129926 1.074107 1.083014 1.218003 1.180858 1.154442 1.138657 1.105100 1.181717 1.328865 1.253266 1.324708 1.321573 1.401501 1.363352 1.206698 1.123117 1.230548 1.212793 1.126386 1.162753 1.275549 1.434306 1.260406 1.214053 1.327582 1.489622 1.281349 1.161150 1.306505 1.369704 1.485488 1.278284 1.400092 1.282666 1.422184 1.352212 1.367759 1.290779 1.680433 1.489353 1.467344 1.479586 1.514705 1.473170 1.621129 1.395148 1.694174 1.590020 1.446755 1.399547 1.802686 1.548049 1.510925 1.639513 1.686096 1.746453 1.770068 1.771202 1.813949 1.768686 1.861654 1.828862 2.185423 1.816168 1.979856 1.962187 2.095603 2.199215 2.330674 1.955904 2.334633 1.931177 1.803683 1.881692 1.975072 1.914815 2.323071 2.203157 1.964750 2.145072 2.213991 2.520122 2.111814 2.171041 2.026918 2.193083 2.395207 2.085609 1.959848 2.116972 2.162689 2.035200 2.343289 2.067934 1.820749 2.126668 2.220795 2.257164 1.902857 2.269084 2.175106 2.306022 2.211554 2.255229 2.161437 2.153263 2.164016 2.206644 2.519220 2.301500 2.447555 2.671224 2.543024 2.445883 2.703461 2.664340 2.726917 2.589826 2.787471 2.655811 2.717562 2.993806 3.013720 2.988026 2.994487 2.928017 2.875946 3.036557 2.996983 2.933268 2.883645 2.791824 2.841215 2.782481 2.816201 2.674167 2.780612 2.838974 2.726428 2.821833 2.877587 2.742852 2.666672 2.766395 2.741776 2.714450 2.787073 2.725551 2.878796 2.751578 2.714949 2.735548 2.819234 2.950939 2.820351 2.781229 2.769641 2.822777 2.811653 2.776250 2.875735 3.053011 3.242837 2.923505 2.917308 3.006457 3.277780 3.144469 3.241836 3.365784 5.066961 5.418000 57.409729 57.398319 57.401079 57.393749 57.413081 57.410650 57.409259 57.410832 57.406382 57.393429 57.395272 57.402695 57.395607 57.383248 57.383293 57.385075 57.394883 57.396035 57.408520 57.395631 57.405371 105.848191 105.838977</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.633771727926D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9250.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T11:34:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">23  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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="294">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="294">1.13240 0.85927 0.94949 0.89889 1.19233 1.11915 1.10350 0.40859 0.32879 0.29148 1.13252 0.85915 0.97548 0.85465 1.06231 1.14322 1.17345 0.30536 0.36893 0.34908 1.17440 0.81380 0.71509 0.57698 0.84681 0.85205 0.85352 -0.05344 -0.08192 -0.12578 1.17435 0.81392 0.71198 0.68371 0.83442 0.86674 0.90478 -0.02675 0.04978 0.13112 1.17433 0.81385 0.71567 0.67652 0.87270 0.85884 0.88365 0.09339 0.04371 0.13570 1.17438 0.81376 0.71890 0.59962 0.85038 0.84323 0.87656 -0.00831 -0.04480 -0.05809 1.17429 0.81412 0.72053 0.66635 0.88182 0.89136 0.88607 0.12724 0.17727 0.18063 1.17426 0.81411 0.71767 0.67226 0.88443 0.88541 0.89645 0.13924 0.15408 0.16988 1.17444 0.81388 0.75096 0.39810 0.92426 0.85055 0.78362 -0.18570 -0.11545 0.06626 1.17430 0.81414 0.72108 0.66664 0.89488 0.86184 0.89825 0.15822 0.09120 0.17661 1.17427 0.81417 0.71942 0.64601 0.85930 0.88401 0.91772 0.06703 0.15039 0.21408 1.17424 0.81412 0.71719 0.66536 0.85944 0.88816 0.92434 0.08049 0.16655 0.22975 1.17426 0.81412 0.71927 0.69437 0.88001 0.88714 0.90728 0.16901 0.17132 0.24449 1.17421 0.81416 0.71723 0.75822 0.91998 0.91321 0.88482 0.23326 0.24106 0.18665 1.17431 0.81411 0.72018 0.67814 0.88567 0.89219 0.87180 0.15552 0.16478 0.15231 1.17435 0.81393 0.72790 0.53146 0.86585 0.85980 0.86340 -0.04537 -0.05090 -0.01637 1.17421 0.81424 0.72012 0.73339 0.93400 0.91937 0.86483 0.24190 0.22760 0.15737 1.17440 0.81389 0.73819 0.64050 0.91334 0.86723 0.81917 0.09011 0.22953 0.27086 1.17470 0.81367 0.80240 0.30996 0.81628 0.82593 0.77093 0.13582 0.12419 0.08288 1.17428 0.81425 0.72552 0.72579 0.89060 0.89294 0.91262 0.20192 0.19086 0.23274 1.17453 0.81401 0.76132 0.45934 0.86663 0.78597 0.90634 0.14718 0.18269 0.00248 1.17444 0.81423 0.75122 0.61321 0.88962 0.81282 0.91102 0.21073 0.25650 0.14642 1.17437 0.81431 0.75112 0.67175 0.86823 0.80407 0.95605 0.14597 0.12243 0.19549 0.51405 0.24774 0.51284 0.27694 0.51425 0.29012 0.51718 0.26089 0.51587 0.26366 0.51621 0.25735 0.51445 0.28042 0.51248 0.26192 0.51388 0.28538 0.51582 0.27204 0.51445 0.25462 0.51730 0.26241 0.51021 0.28192 0.51479 0.25436 0.51652 0.25205 0.51219 0.25222 0.51225 0.27252 0.51330 0.28445 0.51479 0.28404 0.50925 0.24972 0.51226 0.24778 0.51533 0.27590 0.51627 0.25350 0.51121 0.27854 0.51071 0.26815 0.51053 0.26747 0.51542 0.27288 0.51326 0.27976 0.51152 0.27062 0.51335 0.25688 0.50992 0.24842 0.51013 0.24998</matrix>
                  </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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.283894 -0.224150 0.428487 -0.144045 -0.268365 0.234368 -0.519684 -0.507794 0.539084 -0.457155 -0.446403 -0.519644 -0.661266 -0.842806 -0.509005 0.275940 -0.787041 -0.557220 0.143249 -0.761524 -0.100482 -0.580206 -0.503791 0.238206 0.210226 0.195626 0.221927 0.220466 0.226435 0.205133 0.225606 0.200742 0.212134 0.230930 0.220286 0.207877 0.230851 0.231422 0.235589 0.215226 0.202250 0.201170 0.241031 0.239956 0.208772 0.230224 0.210256 0.221145 0.221998 0.211706 0.206978 0.217865 0.229765 0.241658 0.239890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.23460101e-01 7.61968603e-02 8.98800344e-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">-0.5680 0.1937 2.2845</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3620</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.7822 -136.3277 -141.0870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5295 8.0576 -4.1592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7166 4.7379 -0.0214 -1.5295 8.0576 -4.1592</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.0676 -25.5304 7.5050 24.4094 5.5245 67.2114 4.2191 -4.5254 9.9182 -23.2484</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8271.2902 -1861.3077 -1189.5295 -85.7495 203.2374 -37.6302 27.0617 14.7623 15.5348 -1616.4758 -1597.6427 -500.5110 -120.6160 53.9284 -18.9231</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">-968.5413742</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.142E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.329E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.5066607,3.5225495,-0.0158888,-1.1371683,5.9906013,-3.0922638</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H32O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2234601 0.0761969 0.8988003</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="3.63114517"
                        y3="-1.20898937"
                        z3="1.14511583">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030302 -0.000028859 -0.000045646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000077824 -0.000049438 -0.000068464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030372 0.000013166 0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000086406 -0.000021629 0.000053760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000043961 -0.000003643 0.000001321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000162440 -0.000002347 0.000021044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013468 -0.000005881 0.000014296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001181 0.000027994 -0.000011174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031089 0.000006774 0.000014646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000104889 -0.000015166 0.000022108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000042081 0.000053496 0.000013470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000049237 0.000028327 0.000002098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021711 -0.000010557 -0.000018719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053912 0.000046255 -0.000087907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034446 -0.000001574 -0.000005485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028105 -0.000038084 0.000008792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009672 0.000036105 -0.000074066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010955 0.000005347 -0.000002080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000048411 0.000055232 0.000146141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000025771 -0.000023685 -0.000008695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000065569 -0.000009748 -0.000072271</array>
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                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a16 a20" order="S"/>
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                  <bond atomRefs2="a16 a18" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000019505</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-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">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H32O2)]</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>
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            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                        x3="3.09459"
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                        x3="2.01211"
                        y3="2.69918"
                        z3="0.60858"/>
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                        x3="-2.26795"
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                        x3="-0.41338"
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                        x3="-0.32289"
                        y3="1.58549"
                        z3="-1.28888"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.53108"
                        y3="0.39433"
                        z3="1.47311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.02226"
                        y3="-0.51349"
                        z3="0.29898"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.96276"
                        y3="0.9082"
                        z3="-1.88133"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.83059"
                        y3="-1.28242"
                        z3="-0.2596"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7203"
                        y3="-0.71994"
                        z3="-0.16775"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.06595"
                        y3="-1.53328"
                        z3="0.84965"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.72801"
                        y3="0.34685"
                        z3="-0.75323"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.30977"
                        y3="0.60019"
                        z3="-2.01796"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.55155"
                        y3="-2.32207"
                        z3="1.47574"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3903"
                        y3="-0.53587"
                        z3="0.92879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.67139"
                        y3="-0.12333"
                        z3="1.7413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.73086"
                        y3="1.7011"
                        z3="2.04529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.11032"
                        y3="2.9228"
                        z3="1.06042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.65014"
                        y3="-1.98104"
                        z3="-1.1410"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.61166"
                        y3="-0.85368"
                        z3="-2.0337"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.07571"
                        y3="2.03035"
                        z3="0.29517"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.20133"
                        y3="1.17577"
                        z3="1.59419"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.31304"
                        y3="3.48079"
                        z3="1.33336"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.93707"
                        y3="3.20239"
                        z3="-0.37506"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.50867"
                        y3="1.80445"
                        z3="0.19895"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.99229"
                        y3="1.87722"
                        z3="1.89995"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.08621"
                        y3="-2.51085"
                        z3="0.4624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.80625"
                        y3="-2.69986"
                        z3="-1.15307"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51838"
                        y3="1.92191"
                        z3="-1.9135"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.90414"
                        y3="0.85209"
                        z3="-1.87519"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.9762"
                        y3="2.46123"
                        z3="-1.12346"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.31567"
                        y3="-0.25251"
                        z3="2.3483"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.34062"
                        y3="1.08922"
                        z3="1.77275"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.04446"
                        y3="1.00349"
                        z3="-2.07774"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.56639"
                        y3="0.18182"
                        z3="-2.61001"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.4956"
                        y3="1.88704"
                        z3="-2.07258"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.07341"
                        y3="-2.1808"
                        z3="-0.8485"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.92753"
                        y3="-1.00608"
                        z3="1.30253"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.44959"
                        y3="-2.18366"
                        z3="0.0422"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.60787"
                        y3="-2.17432"
                        z3="1.62512"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.67758"
                        y3="0.78993"
                        z3="-0.40643"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.8940"
                        y3="1.23143"
                        z3="-2.69777"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.37444"
                        y3="0.1781"
                        z3="-2.40392"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.34105"
                        y3="-2.5574"
                        z3="2.52871"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.59955"
                        y3="-2.00623"
                        z3="1.3391"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.35182"
                        y3="-3.19058"
                        z3="0.8255"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
               </bondArray>
               <formula concise="C 21 H 32 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,14,17,23,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,2,1/CRV:1.3,6.3,14.3,15.3,18.3,22.1/rA:55OO1CCCCCCC3CCCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s1;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31179.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=000019505-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000019505</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000823 0.000156 0.138569 0.023344</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">-6.518336e-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">2117.7405299215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H32O2</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="-3.615294"
                                 y3="-1.272277"
                                 z3="-0.973324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.501125"
                                 y3="-1.006789"
                                 z3="1.150555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.082691"
                                 y3="0.967098"
                                 z3="-0.172359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.237669"
                                 y3="-0.065541"
                                 z3="0.108364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.119385"
                                 y3="0.128218"
                                 z3="-0.78968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.679564"
                                 y3="0.534353"
                                 z3="0.384935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.569033"
                                 y3="1.988414"
                                 z3="-1.244195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.80432"
                                 y3="-1.104717"
                                 z3="1.168541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.548805"
                                 y3="-1.015327"
                                 z3="0.133634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.025667"
                                 y3="1.573175"
                                 z3="-0.736226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.924386"
                                 y3="2.641572"
                                 z3="-0.898995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.325044"
                                 y3="1.005152"
                                 z3="-1.217348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.426932"
                                 y3="-1.898748"
                                 z3="0.666703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.404327"
                                 y3="1.711452"
                                 z3="1.102215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.571331"
                                 y3="0.15207"
                                 z3="-1.520455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.054966"
                                 y3="-0.623318"
                                 z3="-0.252057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.888326"
                                 y3="1.166744"
                                 z3="1.785535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.854072"
                                 y3="-1.301027"
                                 z3="0.397483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.686476"
                                 y3="-0.63379"
                                 z3="0.274876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.076693"
                                 y3="-1.718535"
                                 z3="-0.686863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.783175"
                                 y3="0.339458"
                                 z3="0.690382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.378497"
                                 y3="0.744283"
                                 z3="1.919618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.557362"
                                 y3="-2.399091"
                                 z3="-1.168772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.361535"
                                 y3="-0.619604"
                                 z3="-0.847452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.701173"
                                 y3="-0.340914"
                                 z3="-1.712604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.67111"
                                 y3="1.461588"
                                 z3="-2.217642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.198339"
                                 y3="2.773048"
                                 z3="-1.384419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.631759"
                                 y3="-1.811914"
                                 z3="1.376385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.567357"
                                 y3="-0.608353"
                                 z3="2.127918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.997067"
                                 y3="2.05092"
                                 z3="-0.500067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.147087"
                                 y3="1.036705"
                                 z3="-1.6964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.216796"
                                 y3="3.339893"
                                 z3="-1.70747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.833513"
                                 y3="3.253234"
                                 z3="0.019704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.582878"
                                 y3="1.717865"
                                 z3="-0.41207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.055676"
                                 y3="1.603705"
                                 z3="-2.107472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.083529"
                                 y3="-2.554287"
                                 z3="-0.164123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.811715"
                                 y3="-2.569121"
                                 z3="1.458664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.426434"
                                 y3="2.132787"
                                 z3="1.688196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.976853"
                                 y3="1.039973"
                                 z3="1.766158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.071648"
                                 y3="2.550291"
                                 z3="0.833644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.338375"
                                 y3="-0.587197"
                                 z3="-2.314158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.390721"
                                 y3="0.793009"
                                 z3="-1.902303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.966767"
                                 y3="1.303674"
                                 z3="1.975172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.499506"
                                 y3="0.521995"
                                 z3="2.591033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.402772"
                                 y3="2.152437"
                                 z3="1.860323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.085368"
                                 y3="-2.129905"
                                 z3="1.08474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.944089"
                                 y3="-1.262744"
                                 z3="-1.201868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.454689"
                                 y3="-2.278509"
                                 z3="0.188183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.601934"
                                 y3="-2.436153"
                                 z3="-1.380942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.737829"
                                 y3="0.722315"
                                 z3="0.28999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.978534"
                                 y3="1.438855"
                                 z3="2.519163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.438721"
                                 y3="0.386509"
                                 z3="2.356416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.358555"
                                 y3="-2.757876"
                                 z3="-2.188669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.598675"
                                 y3="-2.050608"
                                 z3="-1.064092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.368188"
                                 y3="-3.190455"
                                 z3="-0.423807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 32 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,14,17,23,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,2,1/CRV:1.3,6.3,14.3,15.3,18.3,22.1/rA:55OO1CCCCCCC3CCCCCCCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s1;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5178149 0.1486672 0.1382023</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= 20503 NPrTT= 102054 LenC2= 18288 LenP2D= 57405.</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= 294 RedAO= T EigKep= 7.76D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 279 281 282 282 283 MxSgAt= 55 MxSgA2= 55.</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">-968.002775626243</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.060072199419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057296573175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.375715238078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315643038659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.783435285931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.592279952147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.354852021934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.571416736003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.538944168899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184092146964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.540048593500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001104424602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.540762544787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000713951287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.540805972664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043427877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541376161810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000570189146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541381307915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005146105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541379066411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002241504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384496855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005430444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384844261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384856842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384857662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384857811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.541384857838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-968.541384858</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.633773178302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.487855163773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.438195931164e+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">IVT=      281992 IEndB=      281992 NGot=   402653184 MDV=   402474563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474563 LenY=   402387686</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">Fock matrices will be formed incrementally for  20 cycles.</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652336 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.80D+02 9.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 8.32D+01 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.68D-01 2.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.95D-05 3.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.20D-09 3.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.32D-13 6.25D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.08D-15 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 740 with 168 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 223.88 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">270.984 -0.498 202.782 -2.864 4.076 197.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.571 2.672 334.273 -15.890 12.773 381.809</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">PT13465.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T12:30:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.80340 -18.75589 -10.01919 -9.94948 -9.92458 -9.91157 -9.90767 -9.89739 -9.89727 -9.89668 -9.89587 -9.89174 -9.88991 -9.88935 -9.88721 -9.88568 -9.88458 -9.88344 -9.88207 -9.88102 -9.88067 -9.87618 -9.87140 -1.00366 -0.92448 -0.78121 -0.75946 -0.72886 -0.71099 -0.68458 -0.67790 -0.65713 -0.65356 -0.64641 -0.61141 -0.60309 -0.59941 -0.56287 -0.55340 -0.53757 -0.52703 -0.51169 -0.49006 -0.48101 -0.46337 -0.44560 -0.44202 -0.42409 -0.41694 -0.41225 -0.40574 -0.40415 -0.39731 -0.39308 -0.38873 -0.38023 -0.37471 -0.36848 -0.36473 -0.35944 -0.35428 -0.34448 -0.34160 -0.33605 -0.33128 -0.32935 -0.32494 -0.32297 -0.31709 -0.30999 -0.30693 -0.30453 -0.29892 -0.29196 -0.28858 -0.28662 -0.28245 -0.27557 -0.27165 -0.26533 -0.26056 -0.25233 -0.24123 -0.23923 -0.21790 -0.21681 -0.19701</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.04357 -0.01667 -0.00982 0.03846 0.07222 0.08224 0.08744 0.09141 0.09642 0.09918 0.10689 0.11044 0.11128 0.11961 0.12447 0.12755 0.13068 0.13351 0.13761 0.13958 0.14492 0.14885 0.15042 0.15370 0.15517 0.16056 0.16308 0.16540 0.16756 0.17135 0.17318 0.17480 0.17644 0.18319 0.18481 0.18946 0.18972 0.19226 0.19922 0.20144 0.20596 0.20943 0.21304 0.21504 0.22192 0.22503 0.22836 0.23215 0.23659 0.23913 0.24212 0.24377 0.25033 0.25600 0.26224 0.26548 0.27748 0.27811 0.28410 0.28523 0.29143 0.30207 0.30752 0.31298 0.31656 0.32546 0.32735 0.33470 0.34265 0.35031 0.35612 0.36103 0.36580 0.37173 0.37231 0.38383 0.38759 0.39375 0.40051 0.40687 0.41545 0.41694 0.41952 0.43024 0.43302 0.43775 0.44050 0.45058 0.45469 0.47065 0.47408 0.47904 0.49015 0.50125 0.51061 0.51549 0.52281 0.52828 0.53275 0.54286 0.54562 0.55451 0.55939 0.57235 0.57853 0.58807 0.59387 0.60122 0.60264 0.61683 0.62577 0.64344 0.65841 0.66763 0.67390 0.69832 0.70524 0.72063 0.75157 0.77293 0.79382 0.80700 0.82338 0.83148 0.84500 0.85612 0.86022 0.87161 0.87566 0.88258 0.89401 0.90937 0.92852 0.94383 0.94611 0.96292 0.97242 0.98832 0.99965 1.01446 1.02539 1.03565 1.04654 1.04749 1.05513 1.07189 1.08056 1.08840 1.09334 1.09914 1.10952 1.11640 1.12909 1.13547 1.14396 1.15182 1.15851 1.17660 1.18291 1.18378 1.19134 1.19650 1.22496 1.23316 1.24830 1.26064 1.27752 1.27896 1.29298 1.30823 1.33630 1.35920 1.38385 1.39930 1.40173 1.43650 1.45242 1.46880 1.49403 1.51579 1.56336 1.64211 1.71019 1.77368 22.40343 22.46215 22.50482 22.51105 22.56956 22.59299 22.61331 22.61623 22.62953 22.64366 22.67827 22.68836 22.69382 22.70221 22.70499 22.71335 22.72511 22.75159 22.75807 22.78166 22.81510 41.52222 41.57194</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.283943 -0.224259 0.428123 -0.144440 -0.268524 0.234466 -0.519665 -0.506824 0.539321 -0.457365 -0.446039 -0.519207 -0.661664 -0.842463 -0.509159 0.276259 -0.786867 -0.557484 0.143430 -0.761657 -0.100724 -0.580148 -0.503865 0.238219 0.210221 0.195693 0.222024 0.220379 0.226186 0.205159 0.225608 0.200675 0.212029 0.230854 0.220298 0.207871 0.230837 0.231383 0.235513 0.215184 0.202235 0.201169 0.240943 0.239888 0.208685 0.230266 0.210281 0.221167 0.222016 0.211734 0.206983 0.217867 0.229781 0.241657 0.239894</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.283943 -0.224259 0.428123 0.093780 -0.058302 0.234466 -0.101949 -0.060259 0.539321 -0.026597 -0.033336 -0.068055 -0.222956 -0.160383 -0.105755 0.276259 -0.097351 -0.327219 0.143430 -0.108193 0.111010 -0.155298 0.207468</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.18654477e-01 -3.20524035e-02 -9.02870904e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.70984100e+02 -4.98417724e-01 2.02782081e+02 -2.86425957e+00 4.07612299e+00 1.97876496e+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">-13.4189 -4.3890 -0.0006 -0.0001 0.0003 12.6571 32.1348 36.2628 44.3089</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                             units="nonsi:hartree">-968.035540</scalar>
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                             units="nonsi:hartree">-968.111697</scalar>
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               </property>
               <property>
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                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.710</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.544</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.432</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.801</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.779</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.830</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.492</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.945439</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3626</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6430 7.8121 3.3604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.4987 5.5262 -1.0276 2.6430 7.8121 3.3604</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.5749 -24.6428 -8.8697 -35.9570 -2.8065 -68.4248 -4.7830 -2.2291 -7.7017 -19.0957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8255.2638 -1869.4997 -1191.2367 173.4927 206.7024 108.3122 11.8793 28.9370 19.5597 -1593.1193 -1627.7418 -499.8168 115.8888 52.8237 27.0951</array>
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</module>
