<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-1.26058"
                        y3="-1.11388"
                        z3="-1.00867"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.05813"
                        y3="1.56226"
                        z3="0.39906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.30574"
                        y3="-1.38069"
                        z3="1.04098"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.35609"
                        y3="0.18703"
                        z3="0.06412"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.26049"
                        y3="0.16031"
                        z3="-2.57255"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.73475"
                        y3="2.03445"
                        z3="-1.04776"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.06629"
                        y3="-3.56069"
                        z3="0.51036"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.08445"
                        y3="2.04754"
                        z3="1.16966"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.85432"
                        y3="0.40979"
                        z3="0.85237"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46161"
                        y3="0.52737"
                        z3="0.27647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44372"
                        y3="-0.25475"
                        z3="-1.05946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.67138"
                        y3="-1.16756"
                        z3="-1.04687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.60938"
                        y3="-0.60111"
                        z3="0.03798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.20648"
                        y3="2.01495"
                        z3="0.11524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.4399"
                        y3="1.80482"
                        z3="0.82473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4918"
                        y3="-1.24758"
                        z3="0.19292"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.30842"
                        y3="2.71995"
                        z3="0.41087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.07519"
                        y3="-1.46318"
                        z3="-1.28825"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.99923"
                        y3="0.19852"
                        z3="0.5884"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.85523"
                        y3="2.49635"
                        z3="-0.27781"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.15331"
                        y3="-0.68622"
                        z3="-1.71799"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.52226"
                        y3="-2.2864"
                        z3="0.62186"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.29528"
                        y3="1.36286"
                        z3="-0.14977"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.21885"
                        y3="-1.15017"
                        z3="-2.24842"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.95728"
                        y3="0.42912"
                        z3="2.08586"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.39527"
                        y3="-2.57442"
                        z3="1.12424"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.28441"
                        y3="1.18186"
                        z3="0.36002"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.51976"
                        y3="-2.38652"
                        z3="2.07621"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.48362"
                        y3="0.91906"
                        z3="-0.48025"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.72742"
                        y3="0.07911"
                        z3="0.99917"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.3852"
                        y3="0.39215"
                        z3="-1.95992"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.36757"
                        y3="-2.20897"
                        z3="-0.81948"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.16089"
                        y3="-1.20612"
                        z3="-2.03403"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.53277"
                        y3="-0.18538"
                        z3="-0.41009"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.92796"
                        y3="-1.39679"
                        z3="0.74549"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.77573"
                        y3="2.02884"
                        z3="1.8616"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.31895"
                        y3="1.90851"
                        z3="0.15995"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4440"
                        y3="3.78716"
                        z3="0.39921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.80246"
                        y3="-2.56086"
                        z3="-1.37837"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.6749"
                        y3="2.44172"
                        z3="-1.37363"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.6079"
                        y3="3.50429"
                        z3="0.09881"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.50468"
                        y3="-2.08539"
                        z3="0.17137"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.65654"
                        y3="-2.29207"
                        z3="1.71083"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.21758"
                        y3="-3.30512"
                        z3="0.33383"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.07475"
                        y3="-1.81402"
                        z3="-2.08654"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.90391"
                        y3="-1.25441"
                        z3="-3.29573"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.57632"
                        y3="-0.11205"
                        z3="-2.13013"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.58173"
                        y3="-0.28811"
                        z3="2.6306"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.31129"
                        y3="1.43795"
                        z3="2.35903"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.92274"
                        y3="0.33035"
                        z3="2.45865"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.40314"
                        y3="-1.96134"
                        z3="1.55925"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.27723"
                        y3="-1.68144"
                        z3="2.88726"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.82485"
                        y3="-3.34381"
                        z3="2.52372"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.53929"
                        y3="1.65773"
                        z3="-1.29989"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.46924"
                        y3="-0.07886"
                        z3="-0.94597"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.4078"
                        y3="1.01449"
                        z3="0.11046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C20H27NO8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2158999999997</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/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/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-19844.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=000213104.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 22 22 22 24 24 24 25 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">11 21 20 23 16 26 19 27 21 23 26 27 10 13 15 11 14 30 12 31 13 32 33 34 35 17 20 17 36 37 18 19 22 38 21 24 39 23 25 40 41 42 43 44 45 46 47 48 49 50 28 29 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.463 1.3828 1.4714 1.368 1.4641 1.3869 1.4547 1.3925 1.2076 1.2044 1.2074 1.202 1.5117 1.5018 1.5132 1.5481 1.5179 1.1235 1.5299 1.1103 1.5419 1.1084 1.1025 1.1074 1.1114 1.3411 1.4873 1.5129 1.1127 1.107 1.5537 1.5827 1.5248 1.0759 1.5158 1.5257 1.1346 1.5479 1.5157 1.1119 1.1041 1.0993 1.0972 1.1016 1.0952 1.0986 1.1043 1.096 1.1035 1.1041 1.4853 1.4877 1.1083 1.1017 1.0999 1.1048 1.1013 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">11 20 16 19 10 10 13 9 9 9 11 11 14 1 1 1 10 10 12 11 11 11 13 13 32 9 9 9 12 12 34 10 10 17 9 9 9 17 17 36 3 3 3 18 18 19 14 14 15 16 16 16 21 21 24 4 4 4 16 16 23 2 2 2 14 14 40 1 1 5 16 16 16 42 42 43 2 2 6 18 18 18 45 45 46 19 19 19 48 48 49 3 3 7 4 4 8 26 26 26 51 51 52 27 27 27 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">21 23 26 27 13 15 15 11 14 30 14 30 30 10 12 31 12 31 31 13 32 33 32 33 33 12 34 35 34 35 35 17 20 20 17 36 37 36 37 37 18 19 22 19 22 22 15 38 38 21 24 39 24 39 39 16 23 25 23 25 25 14 40 41 40 41 41 5 18 18 42 43 44 43 44 44 6 19 19 45 46 47 46 47 47 48 49 50 49 50 50 7 28 28 8 29 29 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">116.6242 117.9918 121.5004 122.6564 107.9982 106.1326 114.5884 107.4634 105.7569 109.0236 113.6727 110.2407 110.4571 106.0246 107.3541 109.1275 106.5624 113.9601 113.3664 105.9473 110.019 111.7022 111.5651 111.8818 105.8143 108.842 112.7039 106.3097 111.1306 111.0547 106.6987 110.7107 119.8668 129.389 105.8552 106.5816 113.8676 111.0298 111.898 107.5228 108.8057 101.4229 108.8188 116.8056 110.7841 109.6039 110.9053 128.5064 120.5783 114.6119 111.7455 105.9275 108.9014 106.1743 109.188 101.6404 104.9668 112.5253 114.9796 112.1478 110.1273 103.7046 108.754 106.4749 113.0717 114.134 110.164 120.5786 110.1838 129.1883 111.3514 111.4333 111.6881 107.3545 108.0057 106.7719 123.2182 109.2431 127.5206 111.6183 111.4435 111.5979 107.9049 107.5186 106.506 112.0696 112.0111 110.2372 107.0056 107.9099 107.3856 122.3344 108.1964 129.4573 123.1442 106.9274 129.9218 110.6715 112.7147 111.1415 105.8615 107.6124 108.5764 109.971 112.8538 110.9958 107.0229 107.3253 108.4443</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">21 21 21 11 11 23 23 23 20 20 26 26 26 16 16 27 27 27 19 19 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 9 9 9 14 14 14 30 30 30 9 9 11 11 30 30 1 1 1 10 10 10 31 31 31 11 11 11 32 32 32 33 33 33 10 10 20 20 10 10 10 17 17 17 9 9 36 36 37 37 3 3 3 19 19 19 22 22 22 3 3 3 18 18 18 22 22 22 3 3 3 18 18 18 19 19 19 16 16 24 24 39 39 16 16 16 21 21 21 39 39 39 4 4 16 16 25 25 4 4 4 16 16 16 23 23 23 3 3 3 7 7 7 4 4 4 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">11 11 11 21 21 20 20 20 23 23 16 16 16 26 26 19 19 19 27 27 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">10 12 31 5 18 14 40 41 6 19 18 19 22 7 28 16 23 25 8 29 11 14 30 11 14 30 12 34 35 12 34 35 17 36 37 17 36 37 1 12 31 1 12 31 1 12 31 17 20 17 20 17 20 13 32 33 13 32 33 13 32 33 9 34 35 9 34 35 9 34 35 15 38 15 38 2 40 41 2 40 41 14 38 14 38 14 38 21 24 39 21 24 39 21 24 39 4 23 25 4 23 25 4 23 25 42 43 44 42 43 44 42 43 44 1 5 1 5 1 5 45 46 47 45 46 47 45 46 47 2 6 2 6 2 6 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-101.5438 144.8479 21.6052 -17.0169 165.3106 153.7258 33.1432 -85.5444 9.9498 -171.4951 63.0195 -173.2816 -57.7832 0.2091 179.063 -169.4638 70.4451 -49.3221 7.6687 -173.1764 9.4392 131.1823 -110.0397 -113.8877 7.8554 126.6335 1.7035 -122.0539 121.3975 119.7351 -4.0223 -120.5709 -7.4856 -125.7669 115.8558 -126.5695 115.1493 -3.2281 -131.1491 -16.9954 108.8046 112.1872 -133.6591 -7.8591 -12.4506 101.703 -132.497 -5.4853 172.5997 112.1706 -69.7444 -123.308 54.777 130.9328 10.2047 -107.0005 17.6872 -103.0409 139.7539 -108.4712 130.8008 13.5956 -12.2193 112.4688 -128.9196 107.5011 -127.8108 -9.1992 -134.1711 -9.4831 109.1286 0.7042 179.54 -177.147 1.6888 -35.6413 81.9764 -151.0531 142.0408 -100.3415 26.629 4.3575 -174.5844 119.6366 -59.3053 -120.2184 60.8398 47.6295 172.1239 -69.0729 -66.3536 58.1408 176.944 167.216 -68.2896 50.5136 164.1851 -83.0552 43.7777 -77.7444 35.0153 161.8482 49.2679 162.0276 -71.1395 -167.4405 -47.6046 71.7192 72.9808 -167.1832 -47.8594 -57.3511 62.4849 -178.1913 -63.9241 118.6614 170.0903 -7.3243 52.6367 -124.7778 62.1913 -177.0818 -58.1487 -170.1826 -49.4556 69.4774 -54.6571 66.0699 -174.9971 -172.4284 6.0475 76.7812 -104.7428 -51.0755 127.4004 -54.1423 66.1426 -174.3502 59.7264 -179.9887 -60.4815 -170.8711 -50.5862 68.921 85.7694 -32.5654 -154.7166 -95.4848 146.1804 24.0293 106.4203 -12.9978 -134.9696 -74.5023 166.0796 44.1078</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">333</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 23025 LenP2D= 71081.</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= 344 RedAO= T EigKep= 1.11D-03 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 22 out of a maximum of 333</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="323">2.81122 2.64716 2.84424 2.62553 2.84824 2.64670 2.81734 2.67152 2.36870 2.35441 2.36446 2.35446 2.84462 2.82078 2.82028 2.95020 2.87973 2.09430 2.90562 2.08667 2.92414 2.08797 2.08270 2.11097 2.08839 2.56568 2.83681 2.87603 2.09742 2.10594 2.99762 3.03902 2.92363 2.06822 2.89686 2.92224 2.09244 2.94292 2.92070 2.09153 2.08499 2.07598 2.08480 2.07975 2.08212 2.08583 2.07954 2.08439 2.07772 2.07551 2.85891 2.85661 2.08817 2.08221 2.07900 2.08866 2.08221 2.07863 2.03624 2.02068 2.12322 2.11151 1.90648 1.90682 2.04804 1.83335 1.82487 1.95871 2.06166 1.87121 1.91416 1.92177 1.92384 1.89444 1.80522 1.95410 1.96358 1.78810 1.90681 1.97309 1.93268 1.96913 1.89238 1.81973 1.94533 1.94918 1.92214 1.95189 1.87652 1.92519 2.13267 2.22530 1.82126 1.95052 1.94095 1.93985 1.95120 1.86207 1.91097 1.78889 1.88792 2.03708 1.91623 1.91448 1.94582 2.19719 2.14013 2.01148 1.98204 1.80315 1.90521 1.84251 1.90947 1.79989 1.84975 1.94649 1.98463 1.94874 1.92841 1.86692 1.86478 1.89268 1.96319 1.96868 1.90315 2.13621 1.95376 2.19191 1.93022 1.92166 1.91634 1.88603 1.91737 1.89161 2.16584 1.93033 2.18700 1.93521 1.90727 1.94826 1.88850 1.90161 1.88127 1.92149 1.91708 1.90854 1.89896 1.90234 1.91534 2.18114 1.91286 2.18918 2.17741 1.90140 2.20437 1.90859 1.93915 1.91145 1.87678 1.89831 1.92876 1.89724 1.94080 1.91492 1.88070 1.89965 1.92952 -1.69505 2.60743 0.44963 -0.22830 2.96554 2.74567 0.63959 -1.40956 0.11513 -3.03034 1.05443 -3.05521 -1.03328 -0.00627 3.13605 -3.13040 1.06265 -1.03681 0.15945 -2.97993 0.04456 2.22686 -1.98276 -2.21704 -0.03474 2.03883 0.37391 -1.69923 2.48459 2.55556 0.48242 -1.61694 0.01961 -2.07826 2.12602 -2.16187 2.02345 -0.05546 -2.50261 -0.44705 1.67132 1.75556 -2.47207 -0.35370 -0.41593 1.63962 -2.52519 0.03872 -3.09560 2.06830 -1.06601 -2.06479 1.08408 2.72142 0.67132 -1.43751 0.66731 -1.38278 2.79157 -1.44466 2.78843 0.67959 -0.64498 1.44390 -2.75385 1.38659 -2.80772 -0.72228 -2.77194 -0.68306 1.40237 -0.02799 3.10263 3.10584 -0.04673 -0.65862 1.38357 -2.73808 2.49158 -1.74942 0.41212 0.00532 -3.12572 2.11034 -1.02070 -2.09422 1.05792 0.89404 3.11030 -1.10637 -1.12689 1.08937 -3.12730 2.96427 -1.10265 0.96386 2.80491 -1.48369 0.71288 -1.39064 0.60394 2.80051 0.80226 2.79685 -1.28978 -2.94786 -0.86473 1.21660 1.25092 -2.94913 -0.86780 -1.00952 1.07361 -3.12824 -1.21889 1.97695 2.80967 -0.27768 0.75872 -2.32863 0.95601 3.03617 -1.16774 -3.05643 -0.97626 1.10301 -1.04820 1.03197 3.11124 -3.05860 0.07906 1.25988 -1.88564 -0.94740 2.19026 -0.99163 1.09913 -3.08121 1.01180 3.10256 -1.07779 -3.04422 -0.95346 1.14938 1.36735 -0.70160 -2.83724 -1.77352 2.44072 0.30508 1.38535 -0.68230 -2.82236 -1.75399 2.46155 0.32148</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">0.000216 0.000029 0.009010 0.001871</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">-1.184257e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 22 22 22 24 24 24 25 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">11 21 20 23 16 26 19 27 21 23 26 27 10 13 15 11 14 30 12 31 13 32 33 34 35 17 20 17 36 37 18 19 22 38 21 24 39 23 25 40 41 42 43 44 45 46 47 48 49 50 28 29 51 52 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.488 1.4008 1.5054 1.3893 1.5073 1.4003 1.4913 1.4136 1.2534 1.2459 1.2512 1.246 1.5051 1.4925 1.4924 1.5612 1.5239 1.1083 1.5376 1.1042 1.5476 1.1049 1.1021 1.117 1.1052 1.3577 1.5011 1.5219 1.1099 1.1145 1.5864 1.6082 1.5472 1.0944 1.5328 1.5463 1.1073 1.5572 1.5456 1.1068 1.1033 1.0985 1.1032 1.1006 1.1018 1.1038 1.1004 1.103 1.0995 1.0983 1.5129 1.5116 1.105 1.1019 1.1002 1.1053 1.1018 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">11 20 16 19 10 10 13 9 9 9 11 11 14 1 1 1 10 10 12 11 11 11 13 13 32 9 9 9 12 12 34 10 10 17 9 9 9 17 17 36 3 3 3 18 18 19 14 14 15 16 16 16 21 21 24 4 4 4 16 16 23 2 2 2 14 14 40 1 1 5 16 16 16 42 42 43 2 2 6 18 18 18 45 45 46 19 19 19 48 48 49 3 3 7 4 4 8 26 26 26 51 51 52 27 27 27 54 54 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">21 23 26 27 13 15 15 11 14 30 14 30 30 10 12 31 12 31 31 13 32 33 32 33 33 12 34 35 34 35 35 17 20 20 17 36 37 36 37 37 18 19 22 19 22 22 15 38 38 21 24 39 24 39 39 16 23 25 23 25 25 14 40 41 40 41 41 5 18 18 42 43 44 43 44 44 6 19 19 45 46 47 46 47 47 48 49 50 49 50 50 7 28 28 8 29 29 51 52 53 52 53 53 54 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="109">116.6835 115.7956 121.649 120.9852 109.2548 109.2673 117.3709 105.0426 104.5542 112.2443 118.1248 107.1986 109.6746 110.0774 110.2074 108.5331 103.4294 111.9896 112.541 102.4583 109.2481 113.0587 110.7412 112.8099 108.4202 104.2573 111.4597 111.6948 110.1312 111.8216 107.5197 110.2992 122.186 127.5134 104.34 111.7616 111.2127 111.149 111.7973 106.6843 109.475 102.48 108.174 116.7184 109.7987 109.7085 111.4902 125.8807 122.6262 115.2358 113.5454 103.3103 109.181 105.5703 109.4164 103.1169 106.0127 111.4988 113.6668 111.6511 110.5397 106.9614 106.8432 108.4248 112.4911 112.8042 109.0487 122.4054 111.9313 125.5846 110.5921 110.0978 109.7994 108.0619 109.8649 108.3778 124.0915 110.5898 125.3182 110.8799 109.2829 111.629 108.201 108.958 107.7799 110.0789 109.8342 109.37 108.8013 109.0009 109.739 124.9721 109.6042 125.4236 124.7557 108.952 126.2923 109.353 111.1151 109.5142 107.5315 108.7609 110.5093 108.6956 111.2022 109.728 107.7489 108.8448 110.5514</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">21 21 21 11 11 23 23 23 20 20 26 26 26 16 16 27 27 27 19 19 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 9 9 9 14 14 14 30 30 30 9 9 11 11 30 30 1 1 1 10 10 10 31 31 31 11 11 11 32 32 32 33 33 33 10 10 20 20 10 10 10 17 17 17 9 9 36 36 37 37 3 3 3 19 19 19 22 22 22 3 3 3 18 18 18 22 22 22 3 3 3 18 18 18 19 19 19 16 16 24 24 39 39 16 16 16 21 21 21 39 39 39 4 4 16 16 25 25 4 4 4 16 16 16 23 23 23 3 3 3 7 7 7 4 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 26 26 26 26 26 26 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">11 11 11 21 21 20 20 20 23 23 16 16 16 26 26 19 19 19 27 27 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">10 12 31 5 18 14 40 41 6 19 18 19 22 7 28 16 23 25 8 29 11 14 30 11 14 30 12 34 35 12 34 35 17 36 37 17 36 37 1 12 31 1 12 31 1 12 31 17 20 17 20 17 20 13 32 33 13 32 33 13 32 33 9 34 35 9 34 35 9 34 35 15 38 15 38 2 40 41 2 40 41 14 38 14 38 14 38 21 24 39 21 24 39 21 24 39 4 23 25 4 23 25 4 23 25 42 43 44 42 43 44 42 43 44 1 5 1 5 1 5 45 46 47 45 46 47 45 46 47 2 6 2 6 2 6 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.260584"
                                 y3="-1.113882"
                                 z3="-1.008668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.058126"
                                 y3="1.562255"
                                 z3="0.39906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.305738"
                                 y3="-1.380687"
                                 z3="1.040976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.356094"
                                 y3="0.187025"
                                 z3="0.064116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.26049"
                                 y3="0.160307"
                                 z3="-2.572545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.734747"
                                 y3="2.034449"
                                 z3="-1.04776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.06629"
                                 y3="-3.560694"
                                 z3="0.51036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.084451"
                                 y3="2.047537"
                                 z3="1.169663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.854315"
                                 y3="0.409787"
                                 z3="0.852368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.461609"
                                 y3="0.527372"
                                 z3="0.276469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.443723"
                                 y3="-0.254751"
                                 z3="-1.059459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.67138"
                                 y3="-1.16756"
                                 z3="-1.046871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.609382"
                                 y3="-0.601112"
                                 z3="0.037978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.206476"
                                 y3="2.014953"
                                 z3="0.115237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.439904"
                                 y3="1.804824"
                                 z3="0.824725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.491797"
                                 y3="-1.247576"
                                 z3="0.192922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.308415"
                                 y3="2.719946"
                                 z3="0.410865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.075191"
                                 y3="-1.463184"
                                 z3="-1.288251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.999225"
                                 y3="0.198519"
                                 z3="0.588398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.855232"
                                 y3="2.49635"
                                 z3="-0.277806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.153308"
                                 y3="-0.686217"
                                 z3="-1.717989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.522259"
                                 y3="-2.286402"
                                 z3="0.62186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.295278"
                                 y3="1.362864"
                                 z3="-0.149768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.218853"
                                 y3="-1.150171"
                                 z3="-2.248421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.957278"
                                 y3="0.429121"
                                 z3="2.085858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.395271"
                                 y3="-2.574424"
                                 z3="1.124244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.284405"
                                 y3="1.181861"
                                 z3="0.360017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.519759"
                                 y3="-2.386522"
                                 z3="2.076215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.483618"
                                 y3="0.919059"
                                 z3="-0.480245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.727423"
                                 y3="0.079111"
                                 z3="0.999171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.3852"
                                 y3="0.392152"
                                 z3="-1.959918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.367569"
                                 y3="-2.208972"
                                 z3="-0.819475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.160892"
                                 y3="-1.206124"
                                 z3="-2.034029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.532774"
                                 y3="-0.18538"
                                 z3="-0.410092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.927962"
                                 y3="-1.396791"
                                 z3="0.745488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.775729"
                                 y3="2.028838"
                                 z3="1.861597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.318951"
                                 y3="1.90851"
                                 z3="0.159952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.444003"
                                 y3="3.787163"
                                 z3="0.399208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.802459"
                                 y3="-2.560859"
                                 z3="-1.378366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.674902"
                                 y3="2.441715"
                                 z3="-1.373634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.6079"
                                 y3="3.50429"
                                 z3="0.098807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.504675"
                                 y3="-2.08539"
                                 z3="0.171367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.656544"
                                 y3="-2.29207"
                                 z3="1.710833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.217575"
                                 y3="-3.305123"
                                 z3="0.333828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.074748"
                                 y3="-1.814022"
                                 z3="-2.086538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.90391"
                                 y3="-1.254407"
                                 z3="-3.295726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.576317"
                                 y3="-0.112054"
                                 z3="-2.130128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.581731"
                                 y3="-0.288113"
                                 z3="2.630599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.311289"
                                 y3="1.437953"
                                 z3="2.359027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.922735"
                                 y3="0.330353"
                                 z3="2.458651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.403143"
                                 y3="-1.961338"
                                 z3="1.559252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.277233"
                                 y3="-1.681435"
                                 z3="2.887256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.824852"
                                 y3="-3.343814"
                                 z3="2.523716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.539288"
                                 y3="1.657725"
                                 z3="-1.299886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.46924"
                                 y3="-0.078863"
                                 z3="-0.945969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.407801"
                                 y3="1.014495"
                                 z3="0.110461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H27NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2158999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2972035 0.1436045 0.1234238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.76381 -18.76316 -18.75930 -13.99405 -10.03384 -10.03338 -10.03005 -10.02698 -9.99382 -9.99288 -9.96558 -9.96104 -9.92919 -9.92743 -9.92644 -9.92531 -9.91748 -9.90830 -9.90559 -9.90538 -9.90223 -9.88679 -9.88433 -9.87760 -1.04500 -1.03434 -1.02824 -1.02520 -0.96237 -0.95600 -0.95028 -0.94630 -0.86035 -0.77785 -0.75438 -0.73173 -0.72538 -0.69842 -0.68503 -0.66931 -0.66374 -0.65918 -0.62393 -0.61235 -0.59938 -0.57756 -0.55374 -0.53989 -0.53218 -0.51449 -0.50480 -0.49486 -0.49046 -0.48343 -0.45830 -0.44843 -0.44670 -0.43770 -0.43460 -0.43196 -0.42796 -0.42519 -0.41898 -0.41413 -0.41027 -0.40771 -0.40040 -0.39510 -0.38758 -0.38490 -0.38205 -0.37447 -0.36822 -0.36453 -0.35868 -0.35807 -0.35604 -0.35487 -0.34936 -0.34539 -0.34017 -0.33726 -0.33505 -0.33465 -0.33022 -0.32765 -0.32364 -0.31186 -0.31019 -0.30567 -0.30459 -0.30021 -0.28853 -0.28399 -0.27067 -0.26500 -0.25992 -0.24575 -0.24094 -0.23492 -0.23096 -0.22456 -0.22415 -0.16832</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.05899 -0.03923 -0.03734 -0.03633 -0.02834 0.03534 0.03701 0.05026 0.06438 0.07495 0.07802 0.08548 0.08936 0.09172 0.09758 0.10042 0.10772 0.11211 0.11538 0.12101 0.12353 0.12483 0.12988 0.13334 0.13604 0.13980 0.14300 0.14368 0.14999 0.15050 0.15591 0.15844 0.16082 0.16641 0.16893 0.16932 0.17517 0.17863 0.18442 0.19031 0.19226 0.19481 0.19834 0.20197 0.20316 0.20793 0.21095 0.21438 0.21796 0.22405 0.22555 0.23165 0.23621 0.23716 0.24787 0.24910 0.25660 0.25791 0.26133 0.26461 0.27063 0.27408 0.28350 0.28483 0.29045 0.29341 0.29996 0.30539 0.31423 0.31700 0.32370 0.32779 0.33214 0.33534 0.34013 0.34487 0.35495 0.35877 0.36179 0.37222 0.37671 0.38197 0.38395 0.38718 0.39462 0.39924 0.40903 0.41158 0.41389 0.41645 0.42062 0.42368 0.43301 0.43802 0.45050 0.46131 0.46743 0.46915 0.48495 0.49225 0.49675 0.50755 0.52128 0.52319 0.53136 0.53516 0.54207 0.54492 0.54861 0.55957 0.56097 0.57013 0.57310 0.58117 0.58684 0.59308 0.60077 0.61306 0.62388 0.63519 0.64716 0.65914 0.66454 0.68006 0.68998 0.69889 0.71426 0.72128 0.75011 0.75593 0.77225 0.77761 0.79331 0.81620 0.82287 0.84600 0.84883 0.85494 0.86452 0.87156 0.89219 0.89750 0.89958 0.90495 0.90856 0.92284 0.93071 0.94202 0.94635 0.95598 0.95909 0.96428 0.97873 0.99161 0.99569 1.00432 1.01339 1.02303 1.03966 1.04560 1.05217 1.05779 1.06233 1.07518 1.08387 1.09346 1.11377 1.12048 1.13404 1.13799 1.14527 1.14871 1.15573 1.16537 1.17539 1.18504 1.19517 1.20183 1.20594 1.22123 1.23367 1.24225 1.25203 1.27275 1.28913 1.31058 1.32139 1.32829 1.34928 1.36466 1.37674 1.38664 1.41569 1.43115 1.50055 1.51356 1.54782 1.62355 1.67693 1.72096 1.75038 1.78515 1.83440 1.84942 1.87251 1.90525 22.37489 22.38523 22.40332 22.42088 22.50647 22.52926 22.55864 22.57992 22.59618 22.61625 22.62101 22.63391 22.64030 22.65941 22.66413 22.67021 22.67984 22.71160 22.71337 22.75222 31.57127 41.52845 41.53508 41.54883 41.56392 41.58062 41.58686 41.59970 41.62422</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</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="a16"
                                 x3="1.587477"
                                 y3="-1.318611"
                                 z3="0.250127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.323303"
                                 y3="2.812669"
                                 z3="0.460104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.066213"
                                 y3="-1.488405"
                                 z3="-1.238489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.110642"
                                 y3="0.142755"
                                 z3="0.670765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.859053"
                                 y3="2.41229"
                                 z3="-0.12807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.186093"
                                 y3="-0.676935"
                                 z3="-1.588954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.683629"
                                 y3="-2.369978"
                                 z3="0.544665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.326737"
                                 y3="1.305954"
                                 z3="-0.005548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.153927"
                                 y3="-1.23096"
                                 z3="-2.307016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.129178"
                                 y3="0.321799"
                                 z3="2.205808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.239471"
                                 y3="-2.764463"
                                 z3="1.259824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.30681"
                                 y3="1.327137"
                                 z3="0.262174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.318537"
                                 y3="-2.696034"
                                 z3="2.317995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.53513"
                                 y3="1.177196"
                                 z3="-0.605953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.123278"
                                 y3="0.026875"
                                 z3="1.074452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.497612"
                                 y3="0.289941"
                                 z3="-1.93027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.643904"
                                 y3="-2.051481"
                                 z3="-0.277076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.063781"
                                 y3="-1.640773"
                                 z3="-1.968232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.29498"
                                 y3="0.37323"
                                 z3="-1.280705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.736583"
                                 y3="-0.791016"
                                 z3="0.008437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.013694"
                                 y3="2.215044"
                                 z3="1.706042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.390491"
                                 y3="2.267691"
                                 z3="-0.037348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.297261"
                                 y3="3.905672"
                                 z3="0.50959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.753706"
                                 y3="-2.549903"
                                 z3="-1.279652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.645832"
                                 y3="2.363205"
                                 z3="-1.213023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.610246"
                                 y3="3.421267"
                                 z3="0.242514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.610034"
                                 y3="-2.122906"
                                 z3="0.008439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.908604"
                                 y3="-2.390765"
                                 z3="1.624511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.332561"
                                 y3="-3.368792"
                                 z3="0.244079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.035639"
                                 y3="-1.86787"
                                 z3="-2.131217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.748507"
                                 y3="-1.471281"
                                 z3="-3.305108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.470576"
                                 y3="-0.177112"
                                 z3="-2.31777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.768578"
                                 y3="-0.448304"
                                 z3="2.669179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.528174"
                                 y3="1.314061"
                                 z3="2.46086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.10775"
                                 y3="0.221055"
                                 z3="2.596652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.185818"
                                 y3="-2.13803"
                                 z3="1.921055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.962553"
                                 y3="-2.162649"
                                 z3="3.214019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.642443"
                                 y3="-3.714529"
                                 z3="2.578972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.267361"
                                 y3="1.436484"
                                 z3="-1.646494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.901221"
                                 y3="0.137951"
                                 z3="-0.602332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.320851"
                                 y3="1.864584"
                                 z3="-0.259459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H27NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2158999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2783339 0.1369080 0.1152103</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= 333 334 334 334 334 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 26106 NPrTT= 133045 LenC2= 22770 LenP2D= 69744.</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= 344 RedAO= T EigKep= 1.16D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 329 329 329 329 329 MxSgAt= 56 MxSgA2= 56.</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">-1432.37408100839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.22123594435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152845064039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.70983194814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.488596003794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.87827837421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168446426069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.02677711412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148498739905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03609570746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009318593342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03817908316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002083375695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03847945816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300375003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03850016274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020704583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03854481265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044649904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855003423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005221585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03854702920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003005031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855149767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004468469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855165917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855167060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855167109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855167120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.03855167124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1433.03855167</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">1.428046565265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.979590186064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.804948187476e+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=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</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">-8.07360958e-01 -1.73223586e-01 2.38994795e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000905002 -0.013459904 0.000021546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004154005 -0.009743888 0.010666261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005316139 0.010180506 0.016179002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007025805 -0.011081088 -0.008396887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006531615 0.049678903 -0.050929096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029904348 0.033455148 -0.049009632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006925750 -0.060658292 -0.029521331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001525596 0.057065294 0.041918531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001147127 0.014842313 -0.021554833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887214 0.000172170 0.015471794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196567 -0.004661972 -0.000658136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005286930 -0.007166143 -0.005083908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008566953 -0.008961126 0.016138883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305226 -0.003207978 0.002902591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884281 -0.002604718 0.017713369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985760 -0.001606885 0.004205106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012676804 -0.005603521 0.004363700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360729 -0.013790875 -0.013669111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902575 0.003078129 -0.006610685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525052 0.007162787 -0.004597125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035728 -0.040230698 0.039388557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013562355 -0.012602127 -0.001911425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018461013 -0.028815047 0.040180177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009420111 0.007295106 -0.009289183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009924115 0.008612020 0.022258887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004012781 0.045281890 0.023997564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002420836 -0.044401794 -0.035323021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019333879 -0.002263894 0.012181776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020051216 -0.000076764 -0.009656032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005349789 0.004253594 -0.013701401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000776223 -0.001654626 0.005098645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179117 0.003836398 0.000857267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486366 0.001225983 -0.000555131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564066 0.003852498 0.001212751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449485 -0.001245075 -0.006199933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002512902 0.005094668 -0.003611571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003164992 -0.002391377 -0.002193466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674253 0.013006469 -0.000808895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002401266 0.015842161 0.003536447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042209 0.001399677 0.002700078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345763 0.002113474 -0.004027889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415001 0.001338120 -0.000211175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000489613 0.001935364 0.004194323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088329 0.002124927 -0.001117260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219488 -0.003589575 0.001354783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057279 -0.002349329 -0.002462245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001516188 -0.002752549 -0.001314237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003326513 -0.004508022 0.000191526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600391 -0.002911717 -0.003352487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775940 -0.001318091 -0.002831108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403236 -0.002081675 0.000294493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815628 0.000319204 -0.001515055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187239 -0.002432455 -0.001337682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000664052 0.001814993 0.000835915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005976 0.000741337 0.002022585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851785 0.002448073 0.001563382</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060658292</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015043055</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07768469300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07772624776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041554767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07772149631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004751451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07801504723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293550918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802011848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005071253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07801784765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002270835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802064756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002799912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802088462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802088891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802088933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802088943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07802088940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1433.07802089</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.426448321103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.828198985951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.730273009187e+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=      377798 IEndB=      377798 NGot=   939524096 MDV=   939281619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281619 LenY=   939162842</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">
                  <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="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V 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="344">-18.815698 -18.809140 -18.808018 -18.806728 -18.769182 -18.765085 -18.762466 -18.762366 -13.994514 -10.036072 -10.036007 -10.035125 -10.032893 -10.002878 -10.001876 -9.966206 -9.964772 -9.937858 -9.932791 -9.931538 -9.931474 -9.922055 -9.913805 -9.910593 -9.908191 -9.907601 -9.892959 -9.890519 -9.885747 -1.023091 -1.013311 -1.006989 -1.003795 -0.942946 -0.938395 -0.935872 -0.932933 -0.865661 -0.770384 -0.753402 -0.726860 -0.723500 -0.693121 -0.680039 -0.667097 -0.662725 -0.656986 -0.624118 -0.608071 -0.597480 -0.575121 -0.552538 -0.540060 -0.530345 -0.516293 -0.501796 -0.490527 -0.487862 -0.478420 -0.453698 -0.445733 -0.442331 -0.433468 -0.429010 -0.425996 -0.422564 -0.421649 -0.413043 -0.409646 -0.406679 -0.402817 -0.399114 -0.392656 -0.384615 -0.383458 -0.380666 -0.372223 -0.369657 -0.366717 -0.361318 -0.358732 -0.357468 -0.352434 -0.349544 -0.347169 -0.340646 -0.339453 -0.337242 -0.333326 -0.328502 -0.327545 -0.323794 -0.316059 -0.311832 -0.308121 -0.307882 -0.303106 -0.291579 -0.287839 -0.270890 -0.265714 -0.258963 -0.252412 -0.239266 -0.233232 -0.228154 -0.225169 -0.222611 -0.166562 -0.066481 -0.049572 -0.048605 -0.048177 -0.034883 0.015658 0.035869 0.042312 0.060965 0.068482 0.078125 0.085138 0.085912 0.090592 0.097312 0.102178 0.103341 0.107257 0.112243 0.116827 0.120166 0.121628 0.124872 0.125819 0.129502 0.132942 0.136621 0.143029 0.144242 0.149712 0.151887 0.154445 0.156690 0.159557 0.162815 0.165653 0.167487 0.171750 0.175206 0.180620 0.183963 0.186978 0.190169 0.191715 0.193434 0.197969 0.200289 0.203450 0.204720 0.211206 0.214301 0.216012 0.217632 0.229939 0.233886 0.238740 0.241954 0.249517 0.251139 0.257707 0.259771 0.267127 0.270540 0.277759 0.279790 0.283578 0.291621 0.297982 0.304964 0.306336 0.312540 0.318420 0.321003 0.327532 0.337271 0.339140 0.343246 0.353217 0.355646 0.360214 0.364722 0.367399 0.371490 0.373481 0.382920 0.384742 0.393464 0.398250 0.404633 0.406560 0.412295 0.416273 0.423018 0.431071 0.436475 0.446151 0.453526 0.464360 0.470744 0.473492 0.475373 0.484262 0.492151 0.495327 0.504944 0.514288 0.518588 0.527639 0.532014 0.538257 0.546092 0.552157 0.565914 0.567724 0.574614 0.581896 0.584710 0.601064 0.613016 0.621989 0.631264 0.647561 0.655514 0.665635 0.683478 0.689108 0.708753 0.727564 0.733646 0.747300 0.769717 0.773080 0.786940 0.807212 0.815507 0.830036 0.839512 0.852413 0.859940 0.866396 0.876956 0.885306 0.887225 0.898071 0.905115 0.912922 0.923950 0.933187 0.936159 0.947339 0.952521 0.964446 0.970627 0.983410 0.987166 0.998343 1.003085 1.021271 1.026694 1.036531 1.049614 1.058735 1.069472 1.074153 1.081364 1.088765 1.102601 1.110577 1.115367 1.133510 1.137316 1.139436 1.151991 1.159052 1.165168 1.166813 1.182439 1.189777 1.198013 1.207361 1.220498 1.229274 1.233012 1.240788 1.265495 1.271445 1.304123 1.305791 1.315261 1.339451 1.347656 1.362154 1.381027 1.401753 1.461752 1.483027 1.504298 1.604386 1.673416 1.693446 1.747659 1.787765 1.801561 1.826118 1.863192 1.871540 22.367296 22.372974 22.389795 22.403507 22.493228 22.520610 22.551380 22.573798 22.590303 22.610211 22.615760 22.620465 22.621617 22.644785 22.652873 22.654759 22.666957 22.687505 22.698134 22.733967 31.556738 41.527047 41.530332 41.538374 41.541054 41.563795 41.571178 41.592556 41.604984</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">29.114913 29.114726 29.114903 29.114788 29.115906 29.116143 29.116614 29.116570 22.048957 15.958128 15.954746 15.958267 15.955496 15.961766 15.959261 15.958038 15.957475 15.956306 15.958230 15.955785 15.958920 15.954101 15.954930 15.956068 15.954384 15.954685 15.954540 15.954609 15.955960 2.414308 2.468790 2.494350 2.534331 2.779818 2.769592 2.795479 2.838436 1.637844 1.616303 1.516380 1.659814 1.524321 1.536495 1.568012 1.530628 1.560481 1.583994 1.566857 1.539049 1.605791 1.754704 1.720411 1.591311 1.492690 1.534347 1.224796 1.635048 1.833475 1.382143 1.422519 1.382479 1.675549 1.492604 1.540482 1.565752 1.479310 1.461004 1.817193 1.415021 1.442150 1.610482 1.679329 1.755072 1.407684 1.338965 1.520185 1.433909 1.339417 1.398605 1.293289 1.301855 1.405349 1.281925 1.488736 1.468149 1.491875 1.436760 1.326172 1.422984 1.613012 1.555817 1.411666 1.541872 1.640661 1.872849 1.928106 1.701712 1.857445 2.102045 2.203996 2.339195 2.387309 2.442282 2.277986 2.414957 2.409002 1.800264 2.094491 1.719471 2.282658 2.264064 2.282722 2.204926 1.628432 2.510159 2.044144 1.969712 1.729007 1.482974 1.542489 1.556676 1.295335 1.383444 1.470812 1.377193 1.499298 1.512461 1.392159 1.563556 1.382120 1.326977 1.493307 1.497868 1.519495 1.414233 1.223310 1.302761 1.449953 1.560182 1.537056 1.402422 1.289858 1.536326 1.195703 1.618421 1.455487 1.439361 1.333669 1.479219 1.343808 1.640165 1.440650 1.615676 1.390145 1.454811 1.625238 1.634542 1.828708 1.663889 1.489125 1.771018 1.634637 1.463470 1.428982 1.688973 1.398810 1.559429 1.513980 1.938965 1.422751 1.632576 2.150268 1.668969 1.513123 1.704089 1.708352 1.924790 1.804179 1.494244 1.520770 1.874271 1.875345 1.755745 1.823383 1.931039 1.855956 1.936049 2.520112 2.062347 2.031395 2.043912 2.146926 2.201083 1.992038 2.165614 2.397786 2.299299 2.324156 2.186775 2.276060 2.097360 2.244678 1.949230 1.844475 2.164717 2.163891 2.031616 2.102649 2.114076 2.217739 2.880884 2.517310 2.632798 2.614722 2.247505 2.101318 2.201744 1.849725 1.962456 2.308287 2.172896 2.160771 2.174827 2.054646 2.173542 2.034231 1.992047 2.335894 2.188425 2.509893 2.720269 2.212102 2.440599 2.449132 2.415281 2.442587 2.254341 2.631748 2.506771 2.501942 2.409097 2.471164 2.673845 2.613968 2.630177 2.709196 2.790790 2.842691 2.714678 2.917995 2.853685 2.900322 2.906382 2.837520 2.824099 2.771725 2.952680 2.950756 2.889165 2.957585 2.925690 2.878193 2.905531 2.948539 2.858897 2.867383 2.848364 2.926777 2.910211 2.764650 2.824165 2.766150 2.927280 2.847057 2.669546 2.842396 2.732566 2.914110 2.800471 2.734026 2.839628 2.885603 2.790373 2.746880 2.762775 2.870488 2.761960 2.913174 2.835030 2.849229 2.963505 2.794886 2.802135 3.148764 2.914315 2.865107 2.995136 3.114591 3.099075 2.969474 3.025739 3.031451 3.077089 3.645500 3.353786 3.255652 4.033150 5.164496 5.185427 5.250443 5.275437 5.221881 5.391495 5.481842 5.500327 57.407243 57.406861 57.406042 57.406191 57.404230 57.405052 57.404444 57.408448 57.397659 57.391632 57.392607 57.388581 57.389486 57.398053 57.388883 57.389580 57.394256 57.396833 57.393846 57.390678 80.071584 105.843287 105.844738 105.845265 105.845715 105.844137 105.844128 105.836490 105.838106</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.426448321103D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29285.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T17:10:02.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="344">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="344">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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               <property>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.265006 -0.273696 -0.294136 -0.313312 -0.245816 -0.199594 -0.256716 -0.235053 -0.138644 -0.267153 -0.041600 -0.500086 -0.379140 0.462691 -0.403154 0.297694 -0.457706 -0.255046 0.206368 -0.450366 0.270119 -0.760418 0.218780 -0.725187 -0.749363 0.347034 0.329490 -0.781803 -0.766787 0.271063 0.258609 0.231546 0.241688 0.184217 0.230203 0.230854 0.200454 0.256401 0.283307 0.281001 0.244646 0.258286 0.223154 0.264446 0.218871 0.223851 0.266967 0.217370 0.272010 0.270845 0.262442 0.244217 0.244659 0.260984 0.240429 0.245089</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">-8.30433959e-01 -2.74022119e-01 2.78088755e-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">-2.1108 -0.6965 0.7068</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.8039 -179.6987 -171.8156</array>
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                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2158999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H27NO8)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.32643"
                        y3="-1.16852"
                        z3="-0.94074"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.05476"
                        y3="1.42081"
                        z3="0.54135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.44816"
                        y3="-1.54561"
                        z3="1.21048"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.48712"
                        y3="0.18707"
                        z3="0.09871"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.23362"
                        y3="0.27683"
                        z3="-2.40085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.76784"
                        y3="2.04255"
                        z3="-0.90837"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.0052"
                        y3="-3.75572"
                        z3="0.53655"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.04237"
                        y3="2.2914"
                        z3="1.00559"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.16609"
                        y3="0.58809"
                        z3="0.55634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6890"
                        y3="0.54036"
                        z3="0.27154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.55284"
                        y3="-0.32933"
                        z3="-1.01778"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8073"
                        y3="-1.21771"
                        z3="-0.98339"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.88806"
                        y3="-0.24866"
                        z3="-0.4468"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26537"
                        y3="2.00244"
                        z3="0.19988"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5944"
                        y3="2.01053"
                        z3="0.69893"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.58748"
                        y3="-1.31861"
                        z3="0.25013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3233"
                        y3="2.81267"
                        z3="0.4601"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.06621"
                        y3="-1.48841"
                        z3="-1.23849"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.11064"
                        y3="0.14276"
                        z3="0.67077"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.85905"
                        y3="2.41229"
                        z3="-0.12807"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.18609"
                        y3="-0.67694"
                        z3="-1.58895"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.68363"
                        y3="-2.36998"
                        z3="0.54467"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.32674"
                        y3="1.30595"
                        z3="-0.00555"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.15393"
                        y3="-1.23096"
                        z3="-2.30702"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.12918"
                        y3="0.3218"
                        z3="2.20581"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.23947"
                        y3="-2.76446"
                        z3="1.25982"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.30681"
                        y3="1.32714"
                        z3="0.26217"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.31854"
                        y3="-2.69603"
                        z3="2.3180"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.53513"
                        y3="1.1772"
                        z3="-0.60595"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.12328"
                        y3="0.02688"
                        z3="1.07445"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.49761"
                        y3="0.28994"
                        z3="-1.93027"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6439"
                        y3="-2.05148"
                        z3="-0.27708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.06378"
                        y3="-1.64077"
                        z3="-1.96823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.29498"
                        y3="0.37323"
                        z3="-1.28071"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.73658"
                        y3="-0.79102"
                        z3="0.00844"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.01369"
                        y3="2.21504"
                        z3="1.70604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.39049"
                        y3="2.26769"
                        z3="-0.03735"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.29726"
                        y3="3.90567"
                        z3="0.50959"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.75371"
                        y3="-2.5499"
                        z3="-1.27965"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.64583"
                        y3="2.36321"
                        z3="-1.21302"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.61025"
                        y3="3.42127"
                        z3="0.24251"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.61003"
                        y3="-2.12291"
                        z3="0.00844"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.9086"
                        y3="-2.39077"
                        z3="1.62451"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.33256"
                        y3="-3.36879"
                        z3="0.24408"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.03564"
                        y3="-1.86787"
                        z3="-2.13122"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.74851"
                        y3="-1.47128"
                        z3="-3.30511"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.47058"
                        y3="-0.17711"
                        z3="-2.31777"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.76858"
                        y3="-0.4483"
                        z3="2.66918"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.52817"
                        y3="1.31406"
                        z3="2.46086"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.10775"
                        y3="0.22106"
                        z3="2.59665"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.18582"
                        y3="-2.13803"
                        z3="1.92106"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.96255"
                        y3="-2.16265"
                        z3="3.21402"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.64244"
                        y3="-3.71453"
                        z3="2.57897"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.26736"
                        y3="1.43648"
                        z3="-1.64649"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.90122"
                        y3="0.13795"
                        z3="-0.60233"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.32085"
                        y3="1.86458"
                        z3="-0.25946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C20H27NO8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2158999999997</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/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/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-8002.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=000213104-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000378 0.000083 0.110943 0.023162</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.712357e-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">3238.3995772255</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C20H27NO8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.379385"
                                 y3="1.072624"
                                 z3="1.033711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.000785"
                                 y3="-1.411267"
                                 z3="-0.62117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.405743"
                                 y3="1.593358"
                                 z3="-1.07845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.433878"
                                 y3="-0.224578"
                                 z3="-0.078955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.297887"
                                 y3="-0.475892"
                                 z3="2.39299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.703874"
                                 y3="-2.13981"
                                 z3="0.788173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.032475"
                                 y3="3.752264"
                                 z3="-0.252574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.985763"
                                 y3="-2.262015"
                                 z3="-1.129311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.218626"
                                 y3="-0.563724"
                                 z3="-0.594688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.742619"
                                 y3="-0.541676"
                                 z3="-0.30125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.609016"
                                 y3="0.234691"
                                 z3="1.046574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.860233"
                                 y3="1.127995"
                                 z3="1.069657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.942011"
                                 y3="0.203131"
                                 z3="0.461872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.324358"
                                 y3="-2.006762"
                                 z3="-0.330862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.651228"
                                 y3="-1.971008"
                                 z3="-0.838688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.540125"
                                 y3="1.295134"
                                 z3="-0.131821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.383954"
                                 y3="-2.792712"
                                 z3="-0.651707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.01304"
                                 y3="1.361804"
                                 z3="1.362924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.060043"
                                 y3="-0.134994"
                                 z3="-0.652057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.920893"
                                 y3="-2.443922"
                                 z3="-0.026845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.243561"
                                 y3="0.532405"
                                 z3="1.650376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.641163"
                                 y3="2.360489"
                                 z3="-0.347249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.269216"
                                 y3="-1.339915"
                                 z3="-0.0624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.095243"
                                 y3="1.025794"
                                 z3="2.415104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.084575"
                                 y3="-0.205741"
                                 z3="-2.195802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.277447"
                                 y3="2.815238"
                                 z3="-1.044746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.250324"
                                 y3="-1.353401"
                                 z3="-0.31886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.352173"
                                 y3="2.825422"
                                 z3="-2.109477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.475402"
                                 y3="-1.269473"
                                 z3="0.562636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.171672"
                                 y3="0.02486"
                                 z3="-1.063763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.559858"
                                 y3="-0.447398"
                                 z3="1.913478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.690916"
                                 y3="2.008742"
                                 z3="0.424392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.119493"
                                 y3="1.48173"
                                 z3="2.080763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.354672"
                                 y3="-0.474321"
                                 z3="1.248325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.786689"
                                 y3="0.779327"
                                 z3="0.042464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.066885"
                                 y3="-2.102634"
                                 z3="-1.859381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.451371"
                                 y3="-2.276307"
                                 z3="-0.125551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.361477"
                                 y3="-3.879622"
                                 z3="-0.777826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.70403"
                                 y3="2.418946"
                                 z3="1.477362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.712181"
                                 y3="-2.472036"
                                 z3="1.059729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.67398"
                                 y3="-3.425274"
                                 z3="-0.466452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.564389"
                                 y3="2.072855"
                                 z3="0.174028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.87086"
                                 y3="2.456299"
                                 z3="-1.422038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.292257"
                                 y3="3.337008"
                                 z3="0.021404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.979901"
                                 y3="1.670177"
                                 z3="2.288106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.686359"
                                 y3="1.196868"
                                 z3="3.425973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.408199"
                                 y3="-0.027382"
                                 z3="2.353008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.728624"
                                 y3="0.59263"
                                 z3="-2.601275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.481235"
                                 y3="-1.179106"
                                 z3="-2.518379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.065195"
                                 y3="-0.073938"
                                 z3="-2.582734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.22308"
                                 y3="2.244148"
                                 z3="-1.756279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.994177"
                                 y3="2.355021"
                                 z3="-3.03934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.67143"
                                 y3="3.860952"
                                 z3="-2.299498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.202257"
                                 y3="-1.600269"
                                 z3="1.581273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.845095"
                                 y3="-0.233925"
                                 z3="0.633589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.260228"
                                 y3="-1.933742"
                                 z3="0.171852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C20H27NO8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2158999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2783339 0.1369080 0.1152103</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= 26106 NPrTT= 133045 LenC2= 22770 LenP2D= 69744.</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= 344 RedAO= T EigKep= 1.16D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 326 327 327 328 328 MxSgAt= 56 MxSgA2= 56.</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">-1432.39281438391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.56678525640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173970872484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.57288449584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006099239441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1431.96555468112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.607329814720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.04560539266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.080050711538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.06140549209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015800099438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07652148178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015115989690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07788350311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001362021325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793430712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050804007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07795096392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016656805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793043141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020532506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793546970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005038290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793143354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004036163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793782535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006391809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793799363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793799858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793799951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793799969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1433.07793799972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1433.07793800</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.426448771100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.828199334342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.730273048016e+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=      378370 IEndB=      378370 NGot=   939524096 MDV=   939281047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281047 LenY=   939162270</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 939523188 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= 760000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 3.22D+02 4.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 1.95D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 3.87D-01 4.31D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 2.40D-04 6.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 2.04D-08 8.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 2.34D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 2.05D-15 1.96D-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 791 with 171 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 242.47 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">298.210 4.271 233.912 20.289 5.425 195.289</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">442.693 6.224 435.989 52.670 9.603 364.170</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">PT16653.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T18:19:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.81569 -18.80913 -18.80803 -18.80672 -18.76919 -18.76509 -18.76246 -18.76236 -13.99450 -10.03607 -10.03601 -10.03513 -10.03289 -10.00286 -10.00187 -9.96620 -9.96478 -9.93786 -9.93279 -9.93154 -9.93147 -9.92205 -9.91379 -9.91059 -9.90818 -9.90760 -9.89295 -9.89051 -9.88575 -1.02309 -1.01331 -1.00699 -1.00380 -0.94295 -0.93839 -0.93587 -0.93293 -0.86566 -0.77038 -0.75340 -0.72686 -0.72350 -0.69312 -0.68004 -0.66710 -0.66272 -0.65699 -0.62412 -0.60807 -0.59748 -0.57512 -0.55254 -0.54006 -0.53035 -0.51629 -0.50180 -0.49053 -0.48786 -0.47842 -0.45370 -0.44573 -0.44233 -0.43347 -0.42901 -0.42600 -0.42256 -0.42165 -0.41304 -0.40964 -0.40668 -0.40282 -0.39911 -0.39266 -0.38461 -0.38346 -0.38067 -0.37222 -0.36966 -0.36671 -0.36132 -0.35873 -0.35747 -0.35243 -0.34954 -0.34717 -0.34065 -0.33945 -0.33724 -0.33333 -0.32850 -0.32755 -0.32380 -0.31606 -0.31183 -0.30812 -0.30788 -0.30311 -0.29158 -0.28784 -0.27089 -0.26572 -0.25897 -0.25241 -0.23927 -0.23324 -0.22815 -0.22517 -0.22261 -0.16656</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="235">-0.06648 -0.04957 -0.04860 -0.04818 -0.03489 0.01567 0.03587 0.04232 0.06097 0.06849 0.07813 0.08515 0.08591 0.09059 0.09732 0.10218 0.10335 0.10726 0.11224 0.11683 0.12017 0.12163 0.12487 0.12582 0.12951 0.13294 0.13663 0.14303 0.14425 0.14971 0.15189 0.15444 0.15669 0.15956 0.16282 0.16566 0.16749 0.17176 0.17521 0.18062 0.18397 0.18698 0.19017 0.19172 0.19343 0.19797 0.20029 0.20346 0.20472 0.21121 0.21431 0.21602 0.21763 0.22994 0.23390 0.23874 0.24194 0.24950 0.25115 0.25771 0.25978 0.26713 0.27055 0.27779 0.27977 0.28362 0.29164 0.29798 0.30497 0.30636 0.31254 0.31845 0.32101 0.32754 0.33727 0.33914 0.34326 0.35321 0.35565 0.36027 0.36473 0.36740 0.37148 0.37350 0.38292 0.38474 0.39345 0.39825 0.40462 0.40657 0.41230 0.41628 0.42305 0.43105 0.43646 0.44615 0.45352 0.46437 0.47074 0.47349 0.47537 0.48427 0.49217 0.49533 0.50494 0.51431 0.51859 0.52768 0.53204 0.53830 0.54610 0.55219 0.56593 0.56773 0.57462 0.58191 0.58476 0.60107 0.61302 0.62202 0.63127 0.64756 0.65551 0.66565 0.68348 0.68911 0.70876 0.72757 0.73366 0.74730 0.76972 0.77309 0.78695 0.80722 0.81551 0.83004 0.83952 0.85242 0.85995 0.86638 0.87697 0.88531 0.88723 0.89808 0.90512 0.91293 0.92395 0.93319 0.93617 0.94735 0.95252 0.96443 0.97062 0.98342 0.98718 0.99835 1.00309 1.02128 1.02670 1.03657 1.04962 1.05873 1.06948 1.07416 1.08137 1.08877 1.10261 1.11058 1.11537 1.13351 1.13731 1.13944 1.15199 1.15905 1.16516 1.16681 1.18244 1.18978 1.19802 1.20736 1.22049 1.22928 1.23302 1.24079 1.26550 1.27145 1.30413 1.30580 1.31526 1.33946 1.34765 1.36215 1.38103 1.40176 1.46174 1.48301 1.50430 1.60441 1.67342 1.69345 1.74765 1.78775 1.80157 1.82614 1.86320 1.87156 22.36730 22.37298 22.38980 22.40351 22.49323 22.52061 22.55138 22.57380 22.59030 22.61022 22.61576 22.62047 22.62162 22.64478 22.65288 22.65476 22.66696 22.68751 22.69814 22.73397 31.55675 41.52705 41.53033 41.53838 41.54106 41.56380 41.57117 41.59255 41.60499</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.265072 -0.273671 -0.294257 -0.313355 -0.245743 -0.199554 -0.256703 -0.235054 -0.138710 -0.266941 -0.041585 -0.499932 -0.379203 0.462538 -0.402963 0.298263 -0.457800 -0.255230 0.206411 -0.450456 0.270178 -0.760438 0.218657 -0.725270 -0.749301 0.346901 0.329470 -0.781663 -0.766715 0.271048 0.258555 0.231483 0.241651 0.184192 0.230217 0.230830 0.200412 0.256403 0.283289 0.281053 0.244663 0.258256 0.223144 0.264430 0.218887 0.223869 0.266999 0.217323 0.271977 0.270825 0.262423 0.244178 0.244634 0.260964 0.240418 0.245074</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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O O O N 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="29">-0.265072 -0.273671 -0.294257 -0.313355 -0.245743 -0.199554 -0.256703 -0.235054 -0.138710 0.004108 0.216970 -0.026798 0.035206 0.462538 0.028279 0.298263 -0.201397 0.028059 0.206411 0.075260 0.270178 -0.014608 0.218657 -0.015515 0.010824 0.346901 0.329470 -0.030428 -0.020259</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">-8.28418507e-01 2.95667548e-01 -2.61229251e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98210315e+02 4.27110594e+00 2.33912106e+02 2.02892468e+01 5.42535742e+00 1.95289378e+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">-13.3947 -6.9856 -0.0009 -0.0005 -0.0003 2.2174 21.8509 41.1057 46.8413</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="162">21.5377 41.0704 46.7975 51.3668 65.3564 73.2011 85.9336 91.2454 96.9224 106.0933 107.5062 119.2054 140.3768 146.3216 156.2137 165.9158 175.3539 180.0862 197.1674 203.6865 213.0892 218.2605 223.6501 235.4772 236.9534 252.1642 256.9691 287.7820 300.3460 319.2343 325.8677 338.2760 342.3475 351.6979 362.7375 366.0576 388.2507 423.1692 451.1145 468.9817 496.1885 510.0088 514.6995 528.3191 547.5737 556.2782 558.9477 565.9002 610.1951 632.4588 644.9515 665.9009 698.0819 706.1307 714.6409 761.3604 781.7524 793.7758 808.3043 827.4632 830.2817 855.2552 861.1399 878.5630 897.5715 901.5690 916.8281 918.2571 936.7633 964.6098 973.1175 991.9614 994.2565 995.2605 1001.2767 1003.3373 1012.5329 1037.0711 1038.0857 1049.5852 1062.2402 1069.8595 1079.8623 1089.8428 1096.7189 1105.9789 1110.3341 1114.1976 1130.4481 1136.4982 1155.5545 1162.5637 1173.0008 1177.4526 1185.5166 1193.1049 1200.1609 1206.5129 1208.6596 1223.1856 1239.0225 1276.0801 1280.4717 1291.6061 1303.0669 1307.0770 1324.6603 1334.5988 1346.1645 1349.3764 1356.7465 1375.8162 1380.3665 1380.9358 1383.7563 1404.3567 1451.5114 1451.9689 1453.8447 1454.0079 1459.2811 1464.8867 1466.2599 1469.1334 1470.7722 1475.3885 1478.7390 1486.4210 1490.4802 1502.3820 1616.9004 1637.4119 1645.5584 1669.6409 1672.7677 2887.3284 2914.4799 2966.2424 2974.3291 3001.6248 3005.7233 3006.0312 3008.3414 3010.9414 3015.4561 3017.6497 3021.9227 3029.0828 3044.9001 3074.3797 3095.1355 3097.2404 3098.5408 3101.3728 3112.4634 3121.8555 3126.3857 3137.8269 3140.0021 3141.5990 3149.5003 3161.0393</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">2.1153 3.6479 1.9182 3.7443 4.1859 3.2918 3.2129 1.6482 3.1680 3.0724 3.6061 6.3009 7.9430 3.5285 2.3652 2.9245 3.2755 2.8339 1.4575 2.6927 1.7458 3.0059 2.6245 2.8300 2.6603 4.1638 4.2171 3.4984 3.5906 2.3871 3.3733 2.6674 3.5029 7.2693 3.7742 3.6861 3.5278 3.7106 5.0255 3.6552 3.9456 4.1168 4.3615 4.2489 4.4013 3.3284 3.7972 3.5407 4.5804 4.2505 4.7611 4.9749 4.4259 5.8268 5.3476 4.4586 4.4337 1.5129 3.4410 2.8770 1.9533 3.5555 3.1392 4.6029 2.6439 4.7457 2.5827 3.1219 3.4083 2.2841 2.0966 2.1580 1.9265 1.8547 1.7213 1.9441 1.7211 1.6875 1.6547 2.2420 3.6956 3.7409 3.0099 4.2463 2.4721 2.2418 2.2647 2.1746 2.6827 2.3334 2.4891 1.7024 2.8253 1.3948 3.5188 1.3923 1.4693 3.6616 3.2152 1.6993 1.2048 1.2450 1.3484 1.3824 1.4450 1.4033 1.6330 1.7615 1.5525 1.4848 1.4086 1.1929 1.2351 1.2407 1.1836 1.1851 1.0612 1.0582 1.0513 1.0523 1.0529 1.0805 1.0573 1.0941 1.0445 1.0526 1.0838 1.0490 1.0524 1.0843 9.7218 11.1380 9.0681 9.8520 7.8136 1.0719 1.0668 1.0928 1.0835 1.0594 1.0374 1.0373 1.0795 1.0386 1.0742 1.0375 1.0366 1.0788 1.0853 1.1041 1.1036 1.0952 1.0955 1.0992 1.0979 1.0980 1.1006 1.1019 1.1019 1.0996 1.1003 1.0967</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0006 0.0036 0.0025 0.0058 0.0105 0.0104 0.0140 0.0081 0.0175 0.0204 0.0246 0.0528 0.0922 0.0445 0.0340 0.0474 0.0593 0.0541 0.0334 0.0658 0.0467 0.0844 0.0773 0.0925 0.0880 0.1560 0.1641 0.1707 0.1908 0.1433 0.2111 0.1798 0.2419 0.5298 0.2926 0.2910 0.3133 0.3915 0.6026 0.4737 0.5723 0.6309 0.6808 0.6987 0.7775 0.6068 0.6990 0.6681 1.0048 1.0017 1.1668 1.2997 1.2708 1.7118 1.6091 1.5228 1.5964 0.5616 1.3246 1.1606 0.7934 1.5323 1.3716 2.0933 1.2550 2.2727 1.2791 1.5510 1.7622 1.2522 1.1698 1.2511 1.1221 1.0824 1.0168 1.1531 1.0396 1.0693 1.0506 1.4552 2.4569 2.5228 2.0679 2.9716 1.7519 1.6156 1.6450 1.5906 2.0198 1.7757 1.9583 1.3557 2.2904 1.1393 2.9138 1.1677 1.2469 3.1404 2.7674 1.4980 1.0897 1.1945 1.3026 1.3588 1.4456 1.4125 1.6883 1.8486 1.6576 1.5928 1.5277 1.3304 1.3866 1.3940 1.3353 1.3771 1.3173 1.3144 1.3092 1.3108 1.3211 1.3661 1.3392 1.3913 1.3312 1.3499 1.3963 1.3656 1.3775 1.4419 14.9748 17.5943 14.4675 16.1816 12.8817 5.2648 5.3389 5.6649 5.6475 5.6235 5.5219 5.5228 5.7560 5.5478 5.7547 5.5665 5.5775 5.8317 5.9284 6.1487 6.2291 6.1898 6.1970 6.2291 6.2665 6.3048 6.3384 6.3924 6.4010 6.3944 6.4307 6.4568</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.6898 1.3961 0.6737 1.4146 0.4954 5.1997 2.6903 1.2917 0.5303 1.7313 0.2296 2.2557 0.9175 2.7578 4.2602 1.7306 0.8883 0.5762 0.6538 2.2256 0.2314 2.2875 2.7015 4.7489 0.1680 1.5434 5.1516 3.9613 5.5377 4.0461 10.0826 0.2018 7.5856 6.6475 2.1470 4.5982 7.8032 7.4848 4.5829 1.4329 13.2888 4.6365 5.0500 3.5764 2.8673 3.4346 5.1212 21.7043 4.3292 4.2280 5.2301 5.0678 3.1058 10.6052 7.0176 3.4021 13.0618 29.7771 0.3795 8.4393 9.2258 13.5636 2.4838 13.1536 9.4610 22.4000 26.9228 61.2332 34.5746 3.8856 5.6329 16.6853 130.8980 13.9558 6.3598 2.2205 42.4518 1.3119 16.4105 69.4071 2.8303 28.1698 175.7224 348.1063 31.8459 131.1777 30.0666 7.7592 19.9199 55.7501 195.1255 58.9944 6.5412 1.4399 392.0589 7.7342 2.7671 76.0436 141.3726 0.3790 0.9919 2.2805 5.7221 2.4264 10.9646 22.4233 20.7344 14.8201 0.4643 4.0270 8.6537 25.2306 66.2763 45.6070 30.6823 33.8365 15.7511 31.5626 7.2775 25.6592 12.0417 25.7523 26.2519 7.2626 20.6544 5.3992 4.0841 12.5269 4.6445 4.5584 55.1910 222.8956 200.3098 153.7169 6.1793 88.9538 101.9685 49.5295 26.2161 8.4688 1.7594 2.4070 5.3689 23.6448 18.1951 4.9449 21.3342 61.5900 11.5766 11.4060 28.7920 7.3978 7.6876 27.3782 9.7481 12.1610 10.4457 8.6887 10.6289 6.0598 2.6244 10.5286</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 8 8 8 8 8 8 7 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</array>
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                        y3="0.289941"
                        z3="-1.93027"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.643904"
                        y3="-2.051481"
                        z3="-0.277076"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.063781"
                        y3="-1.640773"
                        z3="-1.968232"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.29498"
                        y3="0.37323"
                        z3="-1.280705"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.736583"
                        y3="-0.791016"
                        z3="0.008437"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.013694"
                        y3="2.215044"
                        z3="1.706042"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.390491"
                        y3="2.267691"
                        z3="-0.037348"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.297261"
                        y3="3.905672"
                        z3="0.50959"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.753706"
                        y3="-2.549903"
                        z3="-1.279652"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.645832"
                        y3="2.363205"
                        z3="-1.213023"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.610246"
                        y3="3.421267"
                        z3="0.242514"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.610034"
                        y3="-2.122906"
                        z3="0.008439"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.908604"
                        y3="-2.390765"
                        z3="1.624511"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.332561"
                        y3="-3.368792"
                        z3="0.244079"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.035639"
                        y3="-1.86787"
                        z3="-2.131217"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.748507"
                        y3="-1.471281"
                        z3="-3.305108"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.470576"
                        y3="-0.177112"
                        z3="-2.31777"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.768578"
                        y3="-0.448304"
                        z3="2.669179"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.528174"
                        y3="1.314061"
                        z3="2.46086"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.10775"
                        y3="0.221055"
                        z3="2.596652"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.185818"
                        y3="-2.13803"
                        z3="1.921055"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.962553"
                        y3="-2.162649"
                        z3="3.214019"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.642443"
                        y3="-3.714529"
                        z3="2.578972"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.267361"
                        y3="1.436484"
                        z3="-1.646494"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.901221"
                        y3="0.137951"
                        z3="-0.602332"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.320851"
                        y3="1.864584"
                        z3="-0.259459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2158999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,28,29,22,25,17,12,15,13,20,18,26,27,14,11,10,21,23,16,19,9,7,8,5,6,2,1,3,4/CRV:6.3,12.3,13.3,14.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:56OOOOO1O1O1O1NCCCCC3CCC3CCCC3CC3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s10;s11;s9s12;s10;s9;s3;s14s15;s16;s4s16;s2s14;s1s5s18;s16;s2s6s19;s18;s19;s3s7;s4s8;s26;s27;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s20;s20;s22;s22;s22;s24;s24;s24;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
