<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130248</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.8988" y3="0.0464" z3="1.4680"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9690"
                        y3="-0.1714"
                        z3="-1.4565"/>
                  <atom elementType="O" id="a3" x3="5.0853" y3="0.2784" z3="0.8208"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6309"
                        y3="-0.1573"
                        z3="2.9028"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3289"
                        y3="-2.3682"
                        z3="-0.1905"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.2142"
                        y3="2.4165"
                        z3="-0.0102"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.5337"
                        y3="0.0767"
                        z3="-0.6849"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.6579"
                        y3="-0.1297"
                        z3="0.8092"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3059"
                        y3="0.0139"
                        z3="-0.8296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8226"
                        y3="-1.2475"
                        z3="-1.5138"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6027"
                        y3="1.2700"
                        z3="-1.6416"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8237"
                        y3="-0.1062"
                        z3="-0.5861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9043"
                        y3="0.1325"
                        z3="0.5493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5498"
                        y3="-2.4842"
                        z3="-0.6779"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1693"
                        y3="2.5228"
                        z3="-0.9038"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5625"
                        y3="-0.1345"
                        z3="1.6760"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7729"
                        y3="-0.0790"
                        z3="1.0590"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3717"
                        y3="1.1537"
                        z3="0.8128"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.4297"
                        y3="-1.2600"
                        z3="0.7228"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.6941"
                        y3="-1.2078"
                        z3="0.1362"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6363"
                        y3="1.2058"
                        z3="0.2263"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.2975"
                        y3="0.0250"
                        z3="-0.1120"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.0942"
                        y3="-2.8894"
                        z3="-1.4972"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.9540"
                        y3="3.0229"
                        z3="-1.2746"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.6553"
                        y3="0.0707"
                        z3="0.1953"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9034"
                        y3="-1.1719"
                        z3="-1.6865"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3491"
                        y3="-1.3714"
                        z3="-2.4956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.0891"
                        y3="1.2309"
                        z3="-2.6101"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.6769"
                        y3="1.3425"
                        z3="-1.8523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9354"
                        y3="-3.3664"
                        z3="-1.2013"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.4806"
                        y3="-2.6540"
                        z3="-0.5191"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0482"
                        y3="-2.4522"
                        z3="0.2955"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0969"
                        y3="2.5285"
                        z3="-0.6861"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.7164"
                        y3="2.6692"
                        z3="0.0323"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.3721"
                        y3="3.3999"
                        z3="-1.5286"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8581"
                        y3="2.0755"
                        z3="1.0752"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.9613"
                        y3="-2.2223"
                        z3="0.9148"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6717"
                        y3="-3.8114"
                        z3="-1.6071"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.4228"
                        y3="-2.1774"
                        z3="-2.2608"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.0332"
                        y3="-3.1224"
                        z3="-1.6322"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.4865"
                        y3="3.9771"
                        z3="-1.3132"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.8828"
                        y3="3.2144"
                        z3="-1.3947"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.3157"
                        y3="2.3871"
                        z3="-2.0888"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.5652"
                        y3="0.1156"
                        z3="-0.4094"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.6750"
                        y3="-0.8490"
                        z3="0.7884"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6314"
                        y3="0.9430"
                        z3="0.8560"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18439999999975</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/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-539.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=000130248.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000130248</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 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="46">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 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="46">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 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">8 13 12 13 16 20 23 21 24 22 25 12 16 10 11 12 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 21 36 20 37 22 22 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4159 1.3647 1.2216 1.2206 1.2289 1.3624 1.4263 1.3622 1.4262 1.3635 1.4258 1.4053 1.3969 1.5252 1.5249 1.5069 1.5078 1.5174 1.0971 1.097 1.5171 1.097 1.0971 1.0959 1.0942 1.094 1.0943 1.0941 1.0958 1.4721 1.3924 1.3925 1.395 1.0874 1.3948 1.0873 1.3948 1.395 1.0935 1.0945 1.0946 1.0934 1.0948 1.0945 1.0934 1.0945 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">8 20 21 22 1 1 12 10 10 10 11 11 12 9 9 9 14 14 26 9 9 9 15 15 28 2 2 8 1 1 3 10 10 10 30 30 31 11 11 11 33 33 34 4 4 8 16 16 18 17 17 21 17 17 20 5 5 19 6 6 18 7 7 20 5 5 5 38 38 39 6 6 6 41 41 42 7 7 7 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">13 23 24 25 12 16 16 11 12 13 12 13 13 14 26 27 26 27 27 15 28 29 28 29 29 8 9 9 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 8 17 17 18 19 19 21 36 36 20 37 37 19 22 22 18 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.8974 117.0174 117.026 116.9799 110.8845 113.5127 135.1277 112.1139 109.865 109.9284 110.0694 110.178 104.4101 111.47 110.326 110.4054 108.6616 108.8663 106.9839 111.4479 110.4663 110.3218 108.9684 108.5749 106.9319 128.6075 125.2617 106.1305 124.7993 108.5576 126.6429 109.2528 112.4636 112.6055 106.7517 106.75 108.6973 112.396 112.5651 109.3176 108.6107 106.8955 106.7496 125.161 118.0082 116.8175 119.8419 119.8066 120.3513 119.8198 120.3128 119.8674 119.8247 120.3153 119.86 119.4283 120.5673 120.0044 119.3913 120.6057 120.003 120.0333 119.97 119.9967 108.2583 110.6127 110.5041 108.6523 108.665 110.0852 108.2698 110.4955 110.6223 108.6625 108.6468 110.0808 108.2425 110.6235 110.6175 108.6145 108.619 110.0571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">13 13 8 8 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 1 1 16 16 1 1 12 12 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 8 8 16 16 19 19 16 16 18 18 17 17 36 36 17 17 37 37 5 5 19 19 6 6 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">8 8 13 13 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">12 16 3 9 19 22 38 39 40 18 22 41 42 43 20 21 44 45 46 2 9 2 9 4 17 4 17 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 2 8 2 8 2 8 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 19 18 19 21 36 21 36 20 37 20 37 6 22 6 22 5 22 5 22 7 21 7 21 7 20 7 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-2.5013 -175.8155 -179.5549 0.3049 -89.9455 90.0098 -179.7409 -60.8002 61.3664 90.0164 -90.0025 179.7282 -61.3802 60.7815 89.9758 -90.0063 -179.9961 -61.1049 61.1107 -176.6643 3.538 -5.3676 174.8347 -8.8704 169.7704 179.9987 -1.3605 178.6089 57.7877 -60.2567 -58.663 -179.4842 62.4714 55.696 -65.1252 176.8304 -176.044 62.6653 -55.3499 61.3437 -59.947 -177.9622 -53.2722 -174.5629 67.4218 -65.1341 114.6723 58.7933 -121.4004 177.025 -3.1686 -116.0173 63.8392 119.9375 -60.2059 1.78 -178.3634 -179.9505 61.7045 -61.5195 -58.1605 -176.5054 60.2706 58.0218 -60.3232 176.4528 -59.8895 63.1372 -178.4146 62.2696 -174.7038 -56.2555 178.398 -58.5753 59.8729 88.743 -91.3542 -89.9985 89.9044 179.9055 -0.0725 0.0032 -179.9748 -179.8971 0.0624 0.0052 179.9648 179.9756 -0.0057 -0.0463 179.9724 179.9445 -0.0111 -0.0152 -179.9708 0.0713 -179.9466 -179.9736 0.0085 0.001 -179.9812 179.982 -0.0001</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">242</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 18528 NPrTT= 94983 LenC2= 15763 LenP2D= 48707.</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= 292 RedAO= T EigKep= 3.17D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 42 out of a maximum of 242</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00283 0.00344 0.00396 0.00435 0.00495 0.00536 0.00575 0.00699 0.00833 0.00857 0.01296 0.01346 0.01495 0.01862 0.01957 0.02059 0.02159 0.02178 0.02197 0.02267 0.02356 0.02466 0.02597 0.02972 0.03261 0.03363 0.03482 0.03543 0.04244 0.04788 0.04897 0.04919 0.05465 0.05489 0.05723 0.05726 0.06504 0.07628 0.08538 0.08752 0.09967 0.10187 0.10225 0.10766 0.10799 0.10859 0.12314 0.12434 0.12972 0.13528 0.14710 0.15651 0.15849 0.15924 0.15951 0.15985 0.15991 0.16005 0.16011 0.16030 0.16034 0.16065 0.16072 0.16095 0.16206 0.16316 0.18399 0.18553 0.19454 0.21082 0.22048 0.22265 0.23081 0.23270 0.23670 0.24324 0.24671 0.24909 0.25047 0.25217 0.25524 0.25674 0.27068 0.29416 0.29979 0.30385 0.30621 0.30967 0.31313 0.31891 0.33883 0.34004 0.34015 0.34023 0.34037 0.34079 0.34149 0.34185 0.34266 0.34284 0.34304 0.34321 0.34337 0.34349 0.34357 0.34408 0.34414 0.34435 0.34533 0.34910 0.35131 0.36112 0.36236 0.37129 0.38267 0.41505 0.41710 0.41975 0.43642 0.44308 0.45077 0.46502 0.47657 0.48168 0.49098 0.50361 0.50872 0.53830 0.56429 0.89271 0.92578 0.94008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77580979D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048319 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="232">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 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 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</array>
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                     </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">0.000038 0.000006 0.001958 0.000483</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">-2.925560e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">8 13 12 13 16 20 23 21 24 22 25 12 16 10 11 12 13 14 26 27 15 28 29 30 31 32 33 34 35 17 18 19 21 36 20 37 22 22 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4808 1.4422 1.2524 1.2346 1.2529 1.4023 1.481 1.4142 1.484 1.4072 1.4879 1.4242 1.4581 1.5636 1.5642 1.5327 1.522 1.5427 1.1062 1.106 1.5423 1.1063 1.1063 1.1041 1.1052 1.1052 1.1055 1.1051 1.1042 1.4864 1.4164 1.4175 1.4045 1.0921 1.4087 1.0935 1.4284 1.4267 1.1002 1.102 1.1069 1.1003 1.1058 1.1051 1.1002 1.1048 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">8 20 21 22 1 1 12 10 10 10 11 11 12 9 9 9 14 14 26 9 9 9 15 15 28 2 2 8 1 1 3 10 10 10 30 30 31 11 11 11 33 33 34 4 4 8 16 16 18 17 17 21 17 17 20 5 5 19 6 6 18 7 7 20 5 5 5 38 38 39 6 6 6 41 41 42 7 7 7 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">13 23 24 25 12 16 16 11 12 13 12 13 13 14 26 27 26 27 27 15 28 29 28 29 29 8 9 9 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 8 17 17 18 19 19 21 36 36 20 37 37 19 22 22 18 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">107.1267 117.3867 114.2091 114.8636 110.8851 112.4056 132.2032 110.1472 110.3571 110.5513 110.6698 110.4741 104.5222 114.663 107.1685 106.7886 110.1057 110.0233 107.8172 114.931 106.7376 107.0624 110.0965 109.9876 107.7299 125.6043 126.6765 107.7183 119.5318 109.568 130.8992 110.0042 111.647 111.8412 107.4069 107.4612 108.2886 111.7922 111.8218 109.9884 108.1961 107.3868 107.4575 119.765 124.4787 115.7399 122.7859 117.1042 120.0535 119.6774 122.0762 118.2464 120.5742 120.2786 119.1307 117.1615 122.9853 119.6289 118.2842 120.8615 120.7837 119.1626 121.6396 119.1921 104.8307 110.969 109.9534 110.7864 109.8252 110.3454 105.3354 109.9296 110.8658 110.094 110.4702 110.0543 105.1879 109.5415 110.5116 110.19 110.8596 110.4265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 8 8 23 23 20 20 20 24 24 21 21 21 25 25 22 22 22 1 1 16 16 1 1 12 12 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 8 8 16 16 19 19 16 16 18 18 17 17 36 36 17 17 37 37 5 5 19 19 6 6 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">8 8 13 13 20 20 23 23 23 21 21 24 24 24 22 22 25 25 25 12 12 12 12 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">12 16 3 9 19 22 38 39 40 18 22 41 42 43 20 21 44 45 46 2 9 2 9 4 17 4 17 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 2 8 2 8 2 8 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 19 18 19 21 36 21 36 20 37 20 37 6 22 6 22 5 22 5 22 7 21 7 21 7 20 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">4.1543 163.3868 177.4637 -2.2021 -129.4721 55.999 -179.2646 -59.6194 62.7417 114.5556 -68.4758 179.7471 -61.6739 60.2344 117.753 -63.1211 177.092 -64.4942 57.3892 175.3171 -4.3503 21.5822 -158.0851 -18.6153 159.9766 134.8199 -46.5883 179.3317 56.8005 -58.5225 -58.1774 179.2914 63.9684 56.9571 -65.5741 179.103 -179.626 57.9986 -57.1486 58.0674 -64.308 -179.4552 -57.2059 -179.5814 65.2714 -57.961 121.7017 64.2227 -116.1145 -176.8361 2.8266 -119.0633 61.3213 118.7537 -60.8616 -0.3199 -179.9352 -179.8248 61.0313 -60.4886 -58.8959 -178.0398 60.4404 59.8029 -59.341 179.1391 -60.8061 60.6841 179.9928 59.7411 -178.7687 -59.46 178.3049 -60.2049 59.1038 152.935 -24.333 -25.5822 157.1499 -176.4232 3.5759 0.767 -179.2339 176.6632 -1.8439 -0.6833 -179.1904 178.2307 1.2596 -1.7685 -178.7395 -176.1354 -1.4145 2.3887 177.1097 -3.0686 177.7839 -177.4681 3.3844 0.6479 179.7734 177.5405</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.8988" y3="0.0464" z3="1.4680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.9690"
                                 y3="-0.1714"
                                 z3="-1.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.0853" y3="0.2784" z3="0.8208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.6309"
                                 y3="-0.1573"
                                 z3="2.9028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.3289"
                                 y3="-2.3682"
                                 z3="-0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.2142"
                                 y3="2.4165"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.5337"
                                 y3="0.0767"
                                 z3="-0.6849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.6579"
                                 y3="-0.1297"
                                 z3="0.8092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3059"
                                 y3="0.0139"
                                 z3="-0.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8226"
                                 y3="-1.2475"
                                 z3="-1.5138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6027"
                                 y3="1.2700"
                                 z3="-1.6416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8237"
                                 y3="-0.1062"
                                 z3="-0.5861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9043"
                                 y3="0.1325"
                                 z3="0.5493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5498"
                                 y3="-2.4842"
                                 z3="-0.6779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1693"
                                 y3="2.5228"
                                 z3="-0.9038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.5625"
                                 y3="-0.1345"
                                 z3="1.6760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7729"
                                 y3="-0.0790"
                                 z3="1.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3717"
                                 y3="1.1537"
                                 z3="0.8128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.4297"
                                 y3="-1.2600"
                                 z3="0.7228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.6941"
                                 y3="-1.2078"
                                 z3="0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6363"
                                 y3="1.2058"
                                 z3="0.2263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2975"
                                 y3="0.0250"
                                 z3="-0.1120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.0942"
                                 y3="-2.8894"
                                 z3="-1.4972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.9540"
                                 y3="3.0229"
                                 z3="-1.2746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.6553"
                                 y3="0.0707"
                                 z3="0.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.9034"
                                 y3="-1.1719"
                                 z3="-1.6865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.3491"
                                 y3="-1.3714"
                                 z3="-2.4956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.0891"
                                 y3="1.2309"
                                 z3="-2.6101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.6769"
                                 y3="1.3425"
                                 z3="-1.8523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9354"
                                 y3="-3.3664"
                                 z3="-1.2013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.4806"
                                 y3="-2.6540"
                                 z3="-0.5191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.0482"
                                 y3="-2.4522"
                                 z3="0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0969"
                                 y3="2.5285"
                                 z3="-0.6861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.7164"
                                 y3="2.6692"
                                 z3="0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.3721"
                                 y3="3.3999"
                                 z3="-1.5286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8581"
                                 y3="2.0755"
                                 z3="1.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.9613"
                                 y3="-2.2223"
                                 z3="0.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6717"
                                 y3="-3.8114"
                                 z3="-1.6071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.4228"
                                 y3="-2.1774"
                                 z3="-2.2608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.0332"
                                 y3="-3.1224"
                                 z3="-1.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.4865"
                                 y3="3.9771"
                                 z3="-1.3132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.8828"
                                 y3="3.2144"
                                 z3="-1.3947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.3157"
                                 y3="2.3871"
                                 z3="-2.0888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.5652"
                                 y3="0.1156"
                                 z3="-0.4094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.6750"
                                 y3="-0.8490"
                                 z3="0.7884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.6314"
                                 y3="0.9430"
                                 z3="0.8560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.510593 0.000000 2.292046 4.725711 0.000000 2.691378 4.372414 4.936217 0.000000 6.882235 4.990053 8.878400 5.489681 0.000000 6.720954 5.127199 8.610676 5.467615 4.789470 0.000000 7.738085 5.562070 9.738222 6.292809 2.770110 2.769651 0.000000 1.415931 2.368484 3.451630 2.332092 5.556839 5.558049 6.372664 0.000000 2.333614 2.426611 2.441320 4.595187 7.078377 6.996828 7.841187 2.328560 0.000000 3.379159 3.050296 3.061558 5.557143 7.358739 8.074792 8.501078 3.366264 1.525201 0.000000 3.415009 3.008035 3.040524 5.614299 7.961738 7.102539 8.278904 3.427510 1.524868 2.530315 0.000000 2.323457 1.221622 3.572859 3.687520 5.641137 5.663578 6.360798 1.405313 1.506862 2.481692 2.484522 0.000000 1.364717 3.568133 1.220557 4.042041 7.688952 7.496849 8.527966 2.276535 1.507818 2.483436 2.486948 2.382227 0.000000 3.381216 3.551871 3.497974 5.172606 6.896922 8.379402 8.479459 3.366663 2.514558 1.517424 3.876278 2.939852 2.911839 0.000000 3.439646 3.522146 3.417987 5.302510 8.164391 6.446619 8.085019 3.500636 2.513711 3.874798 1.517133 2.970389 2.892276 5.026516 0.000000 2.352506 3.158981 4.621425 1.228917 4.859653 4.859458 5.620472 1.396877 3.718373 4.694874 4.714012 2.590082 3.536717 4.470559 4.529019 0.000000 3.696537 3.061126 5.873924 2.318703 3.651688 3.651117 4.148379 2.444127 4.495781 5.394749 5.315912 3.073992 4.709642 5.242856 5.114967 1.472095 0.000000 4.460109 3.519160 6.516062 3.177614 4.152231 2.380504 3.660776 3.290229 5.086901 6.177344 5.548176 3.708753 5.380377 6.299021 5.043990 2.479053 1.392381 0.000000 4.582348 3.418795 6.694886 3.196001 2.381005 4.151913 3.661038 3.289121 5.143800 5.708694 6.108710 3.691759 5.515498 5.315642 6.173022 2.478750 1.392544 2.416074 0.000000 5.884491 4.126635 7.949625 4.451208 1.362436 3.664354 2.389199 4.533777 6.198816 6.722459 6.996410 4.705928 6.745809 6.424815 7.026979 3.758776 2.411796 2.789841 1.394823 0.000000 5.789936 4.210307 7.799783 4.438050 3.664273 1.362239 2.388573 4.534698 6.151853 7.124887 6.512933 4.719421 6.635944 7.259581 6.059423 3.759037 2.411713 1.394959 2.789725 2.415973 0.000000 6.394606 4.477642 8.438345 4.955258 2.394693 2.395115 1.363480 5.042671 6.642286 7.367505 7.176522 5.144771 7.232897 7.314496 6.977496 4.256992 2.784899 2.416180 2.415946 1.394808 1.394963 0.000000 7.302560 4.888637 9.072613 6.379713 1.426253 5.511637 3.395547 5.959688 7.059470 7.109025 7.884791 5.723814 7.892974 6.706577 8.299124 5.570469 4.452071 4.964853 3.217748 2.378204 4.466630 3.233239 0.000000 7.115945 5.062269 8.749476 6.357346 5.511786 1.426230 3.394598 5.962443 6.959774 8.013479 6.796886 5.752540 7.662722 8.543045 6.154868 5.571444 4.452490 3.217891 4.965514 4.467295 2.378127 3.233734 5.918150 0.000000 8.648294 6.831428 10.760803 6.848274 3.392523 3.391751 1.425754 7.341657 9.019798 9.720559 9.514362 7.521790 9.566352 9.592907 9.224662 6.394968 4.960465 4.461325 4.461470 3.225951 3.225488 2.378181 4.264502 4.262993 0.000000 3.931100 4.066129 2.902242 6.351798 8.452213 9.032277 9.571889 4.224686 2.166196 1.097119 2.767076 3.439644 2.774610 2.138139 4.155783 5.588025 6.399420 7.143654 6.776477 7.813164 8.133839 8.436017 8.182130 8.916543 10.796822 0.000000 4.233563 2.860875 4.090812 6.164850 7.134618 7.975105 8.216700 3.914547 2.167136 1.097035 2.787584 2.752048 3.441130 2.140710 4.210813 5.166944 5.594315 6.293456 5.762590 6.593436 7.062274 7.197831 6.694568 7.780089 9.507882 1.763602 0.000000 4.250900 2.791427 4.082052 6.193699 7.745883 6.920745 7.946424 3.948567 2.167550 2.807555 1.096953 2.735992 3.442796 4.212791 2.141704 5.159329 5.485725 5.623250 6.142667 6.850899 6.389523 6.962999 7.513229 6.443127 9.256396 3.149313 2.617762 0.000000 3.983203 4.024559 2.905953 6.421097 8.979071 8.174122 9.370177 4.285477 2.165810 2.748183 1.097067 3.441329 2.797980 4.158510 2.136731 5.617715 6.340083 6.612410 7.120022 8.049211 7.604088 8.267739 8.855793 7.835057 10.609642 2.530020 3.089036 1.762902 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6.506325 5.465819 6.304266 7.600945 6.004738 6.721591 3.469786 4.729289 5.140856 0.000000 4.511474 3.681754 6.543983 3.278943 2.616965 5.239241 4.539436 3.354152 5.123721 5.452892 6.289788 3.806154 5.417817 4.791170 6.548674 2.694495 2.156391 3.402383 1.087329 2.153607 3.877051 3.400369 3.288165 6.022993 5.273440 6.501139 5.561871 6.383984 7.221769 5.455686 3.753546 5.052868 5.872441 6.825427 7.507176 4.302030 0.000000 8.216467 5.899862 9.965250 7.225234 2.051120 6.445629 4.087887 6.913614 7.995269 7.921289 8.873484 6.705995 8.809097 7.401009 9.349652 6.498214 5.426043 5.983154 4.118815 3.282306 5.441112 4.134406 1.093466 6.879920 4.717416 8.972492 7.485631 8.493481 9.814374 7.630902 6.354063 8.066236 8.620865 9.963425 10.080879 7.054550 4.028832 0.000000 7.668889 4.894777 9.376299 6.868483 2.081193 5.119827 2.966231 6.279450 7.219801 7.342925 7.850199 5.883898 8.180385 7.156595 8.209087 5.962755 4.737755 4.974963 3.703504 2.686398 4.272036 3.079547 1.094535 5.313707 4.008795 8.406334 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5.700723 4.305734 0.000000 8.647175 7.045669 10.819248 6.686816 2.961486 4.166148 2.080889 7.368124 9.166193 9.780763 9.821954 7.659733 9.632419 9.482660 9.615312 6.340722 4.969578 4.746556 4.265653 3.072437 3.711045 2.688327 4.005962 5.162501 1.094534 10.868852 9.617273 9.627317 10.905861 10.131930 8.454667 9.866804 8.601400 10.057227 10.260198 5.642471 4.911303 4.304352 4.016799 4.928525 5.700658 5.971426 4.931219 1.776973 0.000000 8.598997 7.082007 10.737346 6.679555 4.166619 2.960466 2.080816 7.367956 9.142199 9.989613 9.571496 7.665441 9.574996 9.919324 9.112902 6.340174 4.968975 4.265127 4.746076 3.711035 3.071841 2.688278 5.163548 4.004237 1.094533 11.041699 9.860986 9.388496 10.665624 10.692384 8.979635 10.273081 8.038564 9.541468 9.632533 4.910702 5.642022 5.701895 4.932469 5.972073 4.302533 4.927160 4.014939 1.777023 1.793805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4008878 0.1270642 0.1179864</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="292">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5056 -0.0413 -5.8112</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.1564 -132.9367 -157.7551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1946 -10.7135 -0.2529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.8737 13.3460 -11.4723 -2.1946 -10.7135 -0.2529</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-144.6365 1.2131 -21.5545 11.1019 -12.6383 -56.0847 -14.0740 0.4017 -22.6280 -2.9998</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8931.2308 -2089.6341 -1449.0097 -75.7049 -287.3967 -0.4289 -1.6057 -10.9014 9.0634 -1772.2405 -1688.0079 -539.7959 -3.8151 88.4516 11.1013</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.950799"
                                 y3="-0.312549"
                                 z3="1.568239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.328052"
                                 y3="0.013164"
                                 z3="-1.626754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.181891"
                                 y3="0.233994"
                                 z3="1.280442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.871077"
                                 y3="-1.90828"
                                 z3="2.165438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.961881"
                                 y3="-2.513835"
                                 z3="0.649474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.632099"
                                 y3="2.034048"
                                 z3="-0.804502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.689369"
                                 y3="0.028541"
                                 z3="-0.488241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.755292"
                                 y3="-0.306962"
                                 z3="0.694538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.605003"
                                 y3="0.344218"
                                 z3="-0.66946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.358857"
                                 y3="-0.609589"
                                 z3="-1.652742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.834427"
                                 y3="1.835177"
                                 z3="-1.083102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.108706"
                                 y3="0.012983"
                                 z3="-0.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.068498"
                                 y3="0.111355"
                                 z3="0.761376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.215488"
                                 y3="-2.111208"
                                 z3="-1.329691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.143693"
                                 y3="2.874855"
                                 z3="-0.177182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.649508"
                                 y3="-1.070242"
                                 z3="1.260815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.697718"
                                 y3="-0.754149"
                                 z3="0.71823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.019931"
                                 y3="0.502237"
                                 z3="0.14904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.694887"
                                 y3="-1.753831"
                                 z3="0.842638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.01475"
                                 y3="-1.506203"
                                 z3="0.417189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.334265"
                                 y3="0.756767"
                                 z3="-0.275558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.356316"
                                 y3="-0.225862"
                                 z3="-0.11619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.798256"
                                 y3="-2.939808"
                                 z3="-0.496097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.007305"
                                 y3="2.025755"
                                 z3="-2.240273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.353695"
                                 y3="1.120919"
                                 z3="0.272816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.425729"
                                 y3="-0.317488"
                                 z3="-1.637419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.96531"
                                 y3="-0.400749"
                                 z3="-2.665051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.471692"
                                 y3="1.936657"
                                 z3="-2.123289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.927447"
                                 y3="2.005802"
                                 z3="-1.089312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.777664"
                                 y3="-2.711422"
                                 z3="-2.066457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.160737"
                                 y3="-2.438518"
                                 z3="-1.372367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.614437"
                                 y3="-2.356326"
                                 z3="-0.328628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.045243"
                                 y3="2.750211"
                                 z3="-0.17295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.502044"
                                 y3="2.813016"
                                 z3="0.86639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.358614"
                                 y3="3.894838"
                                 z3="-0.541322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.275108"
                                 y3="1.291372"
                                 z3="0.026091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.453428"
                                 y3="-2.720332"
                                 z3="1.293542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.464408"
                                 y3="-3.713524"
                                 z3="-0.086112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.380701"
                                 y3="-2.093745"
                                 z3="-0.895296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.159888"
                                 y3="-3.375487"
                                 z3="-1.288492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.209785"
                                 y3="3.077074"
                                 z3="-2.494217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.165968"
                                 y3="1.643508"
                                 z3="-2.847507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.907595"
                                 y3="1.407284"
                                 z3="-2.408271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.353088"
                                 y3="1.218821"
                                 z3="-0.176589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.44017"
                                 y3="0.831327"
                                 z3="1.335457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.784999"
                                 y3="2.061588"
                                 z3="0.175025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.102010 4.940876 3.420421 10.976556 9.661584 9.803927 11.095128 10.244293 8.561696 10.014632 8.895524 10.299660 10.600191 6.194760 4.539505 1.812587 0.000000 8.252538 6.458704 10.339082 6.276379 2.130109 5.641937 3.536687 6.952525 8.632088 8.963922 9.544751 7.154573 9.168771 8.470362 9.676987 5.911295 4.783824 5.192550 3.639740 2.777573 4.629736 3.455454 1.106896 5.604261 4.907191 10.067630 8.761440 9.335780 10.563031 8.995891 7.380820 8.885315 8.790465 10.081978 10.485407 6.212827 3.797507 1.806034 1.813243 0.000000 8.120708 5.543645 9.630752 7.951074 6.458073 2.068034 3.937850 6.802342 7.565685 8.460728 7.290712 6.409796 8.506926 9.132857 6.765813 6.796664 5.595407 4.290927 6.063594 5.433300 3.327584 4.072576 6.535947 1.100345 4.009908 9.318222 7.975365 6.788246 8.326820 9.873653 8.500815 9.768832 5.754167 7.510796 6.901189 4.260635 7.144357 7.549472 5.831535 6.632648 0.000000 7.036069 4.044309 8.545041 6.853354 5.721685 2.131588 3.813372 5.632645 6.303662 7.005516 6.257363 5.076575 7.364787 7.558085 6.069542 5.671830 4.540815 3.405172 5.037956 4.615122 2.725721 3.517324 5.784882 1.105755 4.491227 7.933705 6.465667 5.691541 7.317038 8.233437 6.871154 8.265429 5.110024 6.876564 6.395934 3.457877 6.057979 6.870430 5.302141 5.621082 1.808171 0.000000 8.112215 5.474152 9.879371 7.399154 4.972718 2.142848 2.489702 6.680895 7.784132 8.542414 7.866262 6.421867 8.680101 8.917825 7.540039 6.353544 4.974949 3.962014 5.045506 4.155574 2.728920 2.867875 4.831863 1.105102 3.059646 9.522605 8.081928 7.403738 8.952980 9.618436 8.113237 9.545403 6.498954 8.222058 7.903874 4.374302 6.063298 5.834275 4.088562 4.918583 1.811774 1.811628 0.000000 9.589151 7.909266 11.668272 8.212941 4.509210 3.860651 2.069264 8.296547 10.008568 10.966671 10.246322 8.560241 10.522153 11.140625 9.640087 7.506150 6.056115 5.390927 5.619103 4.350037 4.046508 3.327371 4.451268 4.013003 1.100153 11.968074 10.737075 10.041475 11.344729 11.954583 10.262498 11.536524 8.536810 10.037573 10.080240 6.081791 6.456384 5.012581 3.526354 5.210961 4.324911 4.984589 3.316075 0.000000 8.471776 7.433230 10.638985 6.930090 3.721024 3.729775 2.129329 7.313080 9.277506 10.345361 9.637182 7.847752 9.553151 10.439984 8.952473 6.380103 5.038408 4.588507 4.577451 3.491406 3.499653 2.750886 4.241239 4.486796 1.104784 11.323671 10.294908 9.623199 10.711974 11.337029 9.591652 10.678269 7.873297 9.171167 9.503999 5.348266 5.339490 4.762050 3.679109 5.120694 4.968340 5.373753 4.086075 1.808274 0.000000 8.210976 6.694164 10.193181 7.191160 4.673021 2.365419 2.140642 6.975337 8.605501 9.699795 8.713704 7.238539 9.084692 10.034200 7.978070 6.365624 4.992927 4.075290 4.954990 3.990182 2.812771 2.712631 5.046241 2.999191 1.103557 10.639733 9.523499 8.571511 9.794553 10.920183 9.261754 10.398126 6.873681 8.349712 8.378089 4.577612 5.934409 5.820801 4.332118 5.665195 3.261497 4.021171 2.805596 1.814605 1.813669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110252 0.1164791 0.1037276</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 18528 NPrTT= 94983 LenC2= 15425 LenP2D= 47480.</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= 292 RedAO= T EigKep= 3.38D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46.</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">-1239.44799341107</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.26064330406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.187350107010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.48105733046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.220414026393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.03278680845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551729477993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.03020597043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002580838021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.04789170899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017685738563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06538312411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017491415122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06564829149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000265167379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06568934036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041048869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06570004529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010704927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581845630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118411013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581783737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000618928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581903267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001195301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581913395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581920666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581921164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581921179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581921177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.06581921181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1240.06581921</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">1.236439466976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.603930980605e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.775333302173e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854701.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277938 IEndB=      277938 NGot=   939524096 MDV=    24246128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246128 LenY=    24160423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98902836e-01 -1.62429815e-02 -2.28631113e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">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 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">0.005995699 -0.000655918 0.053500824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035363990 -0.003758948 -0.022970859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023340831 0.003497472 0.018062671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020853398 -0.000911921 0.039042527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024958185 -0.021218471 0.019339905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023954111 0.021138436 0.020754108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007435109 0.001568663 -0.038341227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013366272 0.001543246 -0.002755783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005961003 0.001759901 -0.008208520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003849225 -0.009910271 -0.003956679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930586 0.009074242 -0.004777628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019785498 0.002119028 0.003954245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009041957 -0.001712050 -0.039409142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002366778 -0.014603500 -0.001597584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271354 0.014354041 -0.002357497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024966662 0.000821745 -0.006717658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001309612 -0.002874990 -0.016957048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007760998 0.009289045 0.001935159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006124208 -0.009069020 0.001644650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017608845 0.002333856 0.005192723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017390255 -0.004167286 0.004928514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003786693 0.000087406 0.005310506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000584958 -0.006007978 -0.016282507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000788816 0.007008017 -0.015662392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015365366 -0.000094644 0.012199053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005200972 0.005116825 0.000036058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003989374 0.003953530 -0.004883089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655846 -0.005024019 -0.004132956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005943452 -0.004118340 0.000189203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466623 -0.006038419 -0.001328255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006966097 -0.000952310 0.001581776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710439 0.000461221 0.006491082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007410507 -0.000002851 0.001677432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003223014 0.000408156 0.006149622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168037 0.006083465 -0.001976239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000598704 0.005855726 0.000469224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376143 -0.005745046 -0.000213907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560113 -0.003923445 0.002297544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093643 0.005147260 -0.007115810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009167158 -0.001218118 -0.003464216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003342979 0.003938322 0.002596304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009230801 0.001167263 -0.003401368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333032 -0.004550866 -0.007508928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494200 0.000269537 -0.005286420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380833 -0.006714383 0.005725279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083644 0.006276389 0.006227304</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053500824</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011768937</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11016384786</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017329984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009451983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017309423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017334087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017336550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017336881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017336940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017336942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11017336940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1240.11017337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234439976219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.482605118290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.716345776830e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854701.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277938 IEndB=      277938 NGot=   939524096 MDV=    24246128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246128 LenY=    24160423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="292">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-18.861792 -18.802548 -18.793524 -18.793164 -18.789026 -18.782353 -18.773251 -14.113438 -10.052942 -10.042921 -10.038214 -9.982310 -9.978508 -9.977378 -9.963736 -9.953694 -9.950591 -9.942897 -9.940626 -9.928119 -9.925857 -9.925682 -9.921077 -9.902051 -9.898161 -1.062251 -0.998719 -0.985160 -0.983931 -0.971316 -0.964681 -0.955371 -0.830062 -0.795629 -0.787064 -0.713098 -0.704440 -0.701856 -0.680263 -0.658142 -0.634881 -0.630408 -0.622807 -0.597347 -0.562762 -0.561380 -0.555671 -0.546752 -0.518874 -0.494551 -0.475417 -0.472389 -0.463309 -0.443338 -0.437734 -0.430445 -0.428980 -0.419202 -0.414239 -0.411444 -0.410088 -0.405151 -0.402656 -0.398624 -0.393903 -0.389574 -0.383570 -0.381833 -0.376642 -0.376366 -0.373741 -0.367508 -0.363350 -0.351312 -0.340255 -0.333284 -0.325375 -0.324004 -0.321908 -0.317590 -0.314666 -0.310700 -0.304489 -0.293752 -0.269758 -0.266240 -0.254015 -0.247763 -0.238795 -0.234182 -0.233367 -0.218308 -0.206726 -0.111737 -0.082192 -0.056508 -0.047819 -0.042503 -0.014201 0.013044 0.042132 0.050100 0.058925 0.072600 0.077316 0.078917 0.089541 0.090860 0.102058 0.111202 0.113967 0.119549 0.121801 0.125675 0.127753 0.136954 0.139953 0.144308 0.147491 0.151008 0.153665 0.158186 0.161799 0.162977 0.167896 0.171913 0.175688 0.177960 0.179553 0.180575 0.184197 0.189272 0.193814 0.199422 0.200807 0.206861 0.213220 0.219296 0.221481 0.225602 0.234081 0.237389 0.249382 0.250782 0.256972 0.262178 0.263882 0.271191 0.275253 0.280377 0.283335 0.288006 0.293909 0.298968 0.303571 0.304847 0.312304 0.317835 0.330863 0.338660 0.342809 0.347807 0.349922 0.360560 0.367108 0.383270 0.384256 0.391317 0.392830 0.402410 0.405900 0.415689 0.427951 0.430116 0.443046 0.454428 0.460262 0.467178 0.470138 0.477107 0.482921 0.490065 0.492301 0.499809 0.510840 0.512778 0.519809 0.555653 0.562981 0.568006 0.578938 0.590120 0.605592 0.607989 0.612180 0.624328 0.644796 0.663327 0.685643 0.692830 0.707916 0.710427 0.727054 0.740200 0.754818 0.774303 0.782966 0.795625 0.817326 0.820659 0.833248 0.834431 0.848160 0.857013 0.862115 0.876496 0.885613 0.893907 0.901416 0.909233 0.911696 0.920246 0.929704 0.937151 0.952550 0.960260 0.969337 0.994829 0.996017 1.016490 1.029809 1.034530 1.045350 1.059112 1.064798 1.077754 1.081896 1.084559 1.098196 1.106684 1.110120 1.120770 1.123946 1.130725 1.142885 1.159841 1.164228 1.165563 1.171030 1.179963 1.195833 1.200288 1.210435 1.217026 1.248940 1.296344 1.346881 1.364443 1.402711 1.462733 1.668546 1.694582 1.703615 1.721927 1.737622 1.764845 1.770328 22.261967 22.375176 22.460287 22.480206 22.505266 22.520176 22.524618 22.565912 22.573620 22.584425 22.596019 22.636164 22.638386 22.645079 22.661198 22.706456 22.779509 31.445918 41.477595 41.522374 41.527406 41.531744 41.545218 41.554433 41.566181</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">29.115314 29.117368 29.117503 29.116433 29.117240 29.116378 29.116684 22.044941 15.954493 15.955176 15.956063 15.955087 15.955441 15.955180 15.955399 15.958446 15.958459 15.958457 15.953554 15.957776 15.957819 15.952557 15.952989 15.956826 15.956840 2.353923 2.596452 2.416039 2.660669 2.747302 2.535869 2.646933 2.429309 1.647259 1.533033 1.786160 1.351088 1.731878 1.612441 1.635622 1.642347 1.632883 1.572198 1.851105 1.522154 1.562747 1.647874 1.784732 1.609204 1.574869 1.584426 1.523259 1.414570 1.673417 1.528414 1.791864 1.312426 1.169437 1.227607 1.952531 1.731155 1.331777 1.689248 1.531981 1.416378 1.496474 1.612485 1.490405 1.589886 1.509125 1.507400 1.678845 1.545697 1.500801 1.435451 1.202998 1.554930 1.411323 1.505131 1.897723 1.093771 1.748100 1.670523 1.858783 2.171210 2.294438 2.145058 2.378504 2.409680 2.161482 2.351367 1.931483 1.991915 2.030031 2.202227 2.228827 1.943934 2.997808 2.236153 2.048381 1.953222 2.023038 1.347254 1.871712 1.690060 1.821266 1.422804 1.589401 1.359084 1.627199 1.320072 1.589919 1.374291 1.231934 1.390207 1.155411 1.495025 1.228802 1.281498 0.938156 1.188999 1.488600 1.330744 1.928841 1.275597 1.445004 1.237533 1.449648 1.295445 1.608917 1.596917 1.898070 1.776340 1.358445 1.857960 1.688249 1.645755 1.533951 1.660581 1.394545 1.418871 1.364268 1.371323 1.474405 1.424452 1.449308 1.654736 1.847566 1.499094 1.873922 1.800637 1.678650 1.841263 1.954363 2.149478 1.805654 2.060202 1.956019 1.818142 2.023221 1.813464 1.989726 1.947046 1.442067 1.584174 1.946299 2.079122 2.379850 2.445066 2.298753 2.846177 1.741624 2.080402 2.351668 2.222584 2.124433 2.408455 2.088957 2.404980 2.347462 2.003068 1.848671 2.399358 2.053487 2.355955 2.410790 1.910460 2.174184 2.576123 2.033415 2.254424 3.097540 2.225842 1.821240 2.222430 2.181489 2.522634 2.277275 2.280365 2.510110 2.385215 2.357213 2.563340 2.531517 2.566881 2.595615 2.514771 2.561971 2.546186 2.774256 2.658429 2.635314 2.720118 2.736673 2.906036 2.827335 2.865685 2.742325 3.016169 2.775821 2.670371 2.850870 2.769880 2.768389 2.699287 2.820363 2.841160 2.810979 3.054946 2.820089 2.849863 2.838707 2.685044 2.722544 2.714976 2.843397 2.775262 2.750747 2.684367 2.709834 2.859924 2.845383 2.859426 2.707953 2.686702 2.817209 2.729966 2.652521 2.740475 2.856378 2.852198 2.730315 2.714890 3.029392 3.274695 2.680487 2.913026 2.982399 3.174132 3.652658 5.164195 5.217349 5.343726 5.296004 5.343763 5.388344 5.381901 57.407617 57.409026 57.401164 57.408253 57.391742 57.391348 57.392825 57.407480 57.405753 57.412555 57.405876 57.381934 57.387607 57.386741 57.392820 57.400529 57.385065 80.071182 105.844390 105.843274 105.840500 105.842955 105.840998 105.840097 105.840307</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.234439976219D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24667.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 15:30:27 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 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="46">-0.108285 -0.143714 -0.177647 -0.152974 -0.273611 -0.273041 -0.260137 -0.096676 0.069958 -0.444338 -0.445503 0.171967 0.167517 -0.718263 -0.718820 0.042714 0.462823 -0.553264 -0.542217 0.298472 0.301742 -0.006120 -0.529467 -0.529408 -0.533278 0.244684 0.240603 0.241152 0.242259 0.234331 0.230736 0.246561 0.227854 0.246930 0.233657 0.267262 0.266473 0.233405 0.236187 0.216763 0.234284 0.214115 0.236825 0.229163 0.234226 0.234098</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.78235 -18.77325 -14.11344 -10.05294 -10.04292 -10.03821 -9.98231 -9.97851 -9.97738 -9.96374 -9.95369 -9.95059 -9.94290 -9.94063 -9.92812 -9.92586 -9.92568 -9.92108 -9.90205 -9.89816 -1.06225 -0.99872 -0.98516 -0.98393 -0.97132 -0.96468 -0.95537 -0.83006 -0.79563 -0.78706 -0.71310 -0.70444 -0.70186 -0.68026 -0.65814 -0.63488 -0.63041 -0.62281 -0.59735 -0.56276 -0.56138 -0.55567 -0.54675 -0.51887 -0.49455 -0.47542 -0.47239 -0.46331 -0.44334 -0.43773 -0.43045 -0.42898 -0.41920 -0.41424 -0.41144 -0.41009 -0.40515 -0.40266 -0.39862 -0.39390 -0.38957 -0.38357 -0.38183 -0.37664 -0.37637 -0.37374 -0.36751 -0.36335 -0.35131 -0.34026 -0.33328 -0.32538 -0.32400 -0.32191 -0.31759 -0.31467 -0.31070 -0.30449 -0.29375 -0.26976 -0.26624 -0.25402 -0.24776 -0.23879 -0.23418 -0.23337 -0.21831 -0.20673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.11174 -0.08219 -0.05651 -0.04782 -0.04250 -0.01420 0.01304 0.04213 0.05010 0.05892 0.07260 0.07732 0.07892 0.08954 0.09086 0.10206 0.11120 0.11397 0.11955 0.12180 0.12568 0.12775 0.13695 0.13995 0.14431 0.14749 0.15101 0.15367 0.15819 0.16180 0.16298 0.16790 0.17191 0.17569 0.17796 0.17955 0.18057 0.18420 0.18927 0.19381 0.19942 0.20081 0.20686 0.21322 0.21930 0.22148 0.22560 0.23408 0.23739 0.24938 0.25078 0.25697 0.26218 0.26388 0.27119 0.27525 0.28038 0.28334 0.28801 0.29391 0.29897 0.30357 0.30485 0.31230 0.31783 0.33086 0.33866 0.34281 0.34781 0.34992 0.36056 0.36711 0.38327 0.38426 0.39132 0.39283 0.40241 0.40590 0.41569 0.42795 0.43012 0.44305 0.45443 0.46026 0.46718 0.47014 0.47711 0.48292 0.49007 0.49230 0.49981 0.51084 0.51278 0.51981 0.55565 0.56298 0.56801 0.57894 0.59012 0.60559 0.60799 0.61218 0.62433 0.64480 0.66333 0.68564 0.69283 0.70792 0.71043 0.72705 0.74020 0.75482 0.77430 0.78297 0.79562 0.81733 0.82066 0.83325 0.83443 0.84816 0.85701 0.86212 0.87650 0.88561 0.89391 0.90142 0.90923 0.91170 0.92025 0.92970 0.93715 0.95255 0.96026 0.96934 0.99483 0.99602 1.01649 1.02981 1.03453 1.04535 1.05911 1.06480 1.07775 1.08190 1.08456 1.09820 1.10668 1.11012 1.12077 1.12395 1.13073 1.14289 1.15984 1.16423 1.16556 1.17103 1.17996 1.19583 1.20029 1.21044 1.21703 1.24894 1.29634 1.34688 1.36444 1.40271 1.46273 1.66855 1.69458 1.70362 1.72193 1.73762 1.76484 1.77033 22.26197 22.37518 22.46029 22.48021 22.50527 22.52018 22.52462 22.56591 22.57362 22.58443 22.59602 22.63616 22.63839 22.64508 22.66120 22.70646 22.77951 31.44592 41.47760 41.52237 41.52741 41.53174 41.54522 41.55443 41.56618</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="292">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="292">-18.86179 -18.80255 -18.79352 -18.79316 -18.78903 -18.78235 -18.77325 -14.11344 -10.05294 -10.04292 -10.03821 -9.98231 -9.97851 -9.97738 -9.96374 -9.95369 -9.95059 -9.94290 -9.94063 -9.92812 -9.92586 -9.92568 -9.92108 -9.90205 -9.89816 -1.06225 -0.99872 -0.98516 -0.98393 -0.97132 -0.96468 -0.95537 -0.83006 -0.79563 -0.78706 -0.71310 -0.70444 -0.70186 -0.68026 -0.65814 -0.63488 -0.63041 -0.62281 -0.59735 -0.56276 -0.56138 -0.55567 -0.54675 -0.51887 -0.49455 -0.47542 -0.47239 -0.46331 -0.44334 -0.43773 -0.43045 -0.42898 -0.41920 -0.41424 -0.41144 -0.41009 -0.40515 -0.40266 -0.39862 -0.39390 -0.38957 -0.38357 -0.38183 -0.37664 -0.37637 -0.37374 -0.36751 -0.36335 -0.35131 -0.34026 -0.33328 -0.32538 -0.32400 -0.32191 -0.31759 -0.31467 -0.31070 -0.30449 -0.29375 -0.26976 -0.26624 -0.25402 -0.24776 -0.23879 -0.23418 -0.23337 -0.21831 -0.20673 -0.11174 -0.08219 -0.05651 -0.04782 -0.04250 -0.01420 0.01304 0.04213 0.05010 0.05892 0.07260 0.07732 0.07892 0.08954 0.09086 0.10206 0.11120 0.11397 0.11955 0.12180 0.12568 0.12775 0.13695 0.13995 0.14431 0.14749 0.15101 0.15367 0.15819 0.16180 0.16298 0.16790 0.17191 0.17569 0.17796 0.17955 0.18057 0.18420 0.18927 0.19381 0.19942 0.20081 0.20686 0.21322 0.21930 0.22148 0.22560 0.23408 0.23739 0.24938 0.25078 0.25697 0.26218 0.26388 0.27119 0.27525 0.28038 0.28334 0.28801 0.29391 0.29897 0.30357 0.30485 0.31230 0.31783 0.33086 0.33866 0.34281 0.34781 0.34992 0.36056 0.36711 0.38327 0.38426 0.39132 0.39283 0.40241 0.40590 0.41569 0.42795 0.43012 0.44305 0.45443 0.46026 0.46718 0.47014 0.47711 0.48292 0.49007 0.49230 0.49981 0.51084 0.51278 0.51981 0.55565 0.56298 0.56801 0.57894 0.59012 0.60559 0.60799 0.61218 0.62433 0.64480 0.66333 0.68564 0.69283 0.70792 0.71043 0.72705 0.74020 0.75482 0.77430 0.78297 0.79562 0.81733 0.82066 0.83325 0.83443 0.84816 0.85701 0.86212 0.87650 0.88561 0.89391 0.90142 0.90923 0.91170 0.92025 0.92970 0.93715 0.95255 0.96026 0.96934 0.99483 0.99602 1.01649 1.02981 1.03453 1.04535 1.05911 1.06480 1.07775 1.08190 1.08456 1.09820 1.10668 1.11012 1.12077 1.12395 1.13073 1.14289 1.15984 1.16423 1.16556 1.17103 1.17996 1.19583 1.20029 1.21044 1.21703 1.24894 1.29634 1.34688 1.36444 1.40271 1.46273 1.66855 1.69458 1.70362 1.72193 1.73762 1.76484 1.77033 22.26197 22.37518 22.46029 22.48021 22.50527 22.52018 22.52462 22.56591 22.57362 22.58443 22.59602 22.63616 22.63839 22.64508 22.66120 22.70646 22.77951 31.44592 41.47760 41.52237 41.52741 41.53174 41.54522 41.55443 41.56618</array>
                        <matrix cols="292"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000130248</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jul-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21NO7)]</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="2.9508"
                        y3="-0.31255"
                        z3="1.56824"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.32805"
                        y3="0.01316"
                        z3="-1.62675"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.18189"
                        y3="0.23399"
                        z3="1.28044"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87108"
                        y3="-1.90828"
                        z3="2.16544"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.96188"
                        y3="-2.51384"
                        z3="0.64947"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.6321"
                        y3="2.03405"
                        z3="-0.8045"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.68937"
                        y3="0.02854"
                        z3="-0.48824"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.75529"
                        y3="-0.30696"
                        z3="0.69454"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.6050"
                        y3="0.34422"
                        z3="-0.66946"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.35886"
                        y3="-0.60959"
                        z3="-1.65274"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.83443"
                        y3="1.83518"
                        z3="-1.0831"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.10871"
                        y3="0.01298"
                        z3="-0.64747"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0685"
                        y3="0.11136"
                        z3="0.76138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.21549"
                        y3="-2.11121"
                        z3="-1.32969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.14369"
                        y3="2.87486"
                        z3="-0.17718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.64951"
                        y3="-1.07024"
                        z3="1.26082"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.69772"
                        y3="-0.75415"
                        z3="0.71823"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.01993"
                        y3="0.50224"
                        z3="0.14904"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.69489"
                        y3="-1.75383"
                        z3="0.84264"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.01475"
                        y3="-1.5062"
                        z3="0.41719"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.33427"
                        y3="0.75677"
                        z3="-0.27556"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.35632"
                        y3="-0.22586"
                        z3="-0.11619"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.79826"
                        y3="-2.93981"
                        z3="-0.4961"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.00731"
                        y3="2.02576"
                        z3="-2.24027"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.3537"
                        y3="1.12092"
                        z3="0.27282"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.42573"
                        y3="-0.31749"
                        z3="-1.63742"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.96531"
                        y3="-0.40075"
                        z3="-2.66505"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.47169"
                        y3="1.93666"
                        z3="-2.12329"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.92745"
                        y3="2.0058"
                        z3="-1.08931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.77766"
                        y3="-2.71142"
                        z3="-2.06646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.16074"
                        y3="-2.43852"
                        z3="-1.37237"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.61444"
                        y3="-2.35633"
                        z3="-0.32863"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.04524"
                        y3="2.75021"
                        z3="-0.17295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.50204"
                        y3="2.81302"
                        z3="0.86639"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.35861"
                        y3="3.89484"
                        z3="-0.54132"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.27511"
                        y3="1.29137"
                        z3="0.02609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.45343"
                        y3="-2.72033"
                        z3="1.29354"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.46441"
                        y3="-3.71352"
                        z3="-0.08611"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3807"
                        y3="-2.09375"
                        z3="-0.8953"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.15989"
                        y3="-3.37549"
                        z3="-1.28849"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.20979"
                        y3="3.07707"
                        z3="-2.49422"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.16597"
                        y3="1.64351"
                        z3="-2.84751"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9076"
                        y3="1.40728"
                        z3="-2.40827"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.35309"
                        y3="1.21882"
                        z3="-0.17659"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.44017"
                        y3="0.83133"
                        z3="1.33546"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.7850"
                        y3="2.06159"
                        z3="0.17503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 21 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.18439999999975</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/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-2479.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=000130248-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">000130248</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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 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="46">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 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="46">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 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="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000200 0.000051 0.077938 0.025509</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">-1.441678e-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">2291.7092275205</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.950799"
                                 y3="-0.312549"
                                 z3="1.568239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.328052"
                                 y3="0.013164"
                                 z3="-1.626754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.181891"
                                 y3="0.233994"
                                 z3="1.280442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.871077"
                                 y3="-1.90828"
                                 z3="2.165438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.961881"
                                 y3="-2.513835"
                                 z3="0.649474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.632099"
                                 y3="2.034048"
                                 z3="-0.804502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.689369"
                                 y3="0.028541"
                                 z3="-0.488241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.755292"
                                 y3="-0.306962"
                                 z3="0.694538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.605003"
                                 y3="0.344218"
                                 z3="-0.66946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.358857"
                                 y3="-0.609589"
                                 z3="-1.652742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.834427"
                                 y3="1.835177"
                                 z3="-1.083102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.108706"
                                 y3="0.012983"
                                 z3="-0.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.068498"
                                 y3="0.111355"
                                 z3="0.761376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.215488"
                                 y3="-2.111208"
                                 z3="-1.329691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.143693"
                                 y3="2.874855"
                                 z3="-0.177182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.649508"
                                 y3="-1.070242"
                                 z3="1.260815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.697718"
                                 y3="-0.754149"
                                 z3="0.71823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.019931"
                                 y3="0.502237"
                                 z3="0.14904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.694887"
                                 y3="-1.753831"
                                 z3="0.842638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.01475"
                                 y3="-1.506203"
                                 z3="0.417189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.334265"
                                 y3="0.756767"
                                 z3="-0.275558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.356316"
                                 y3="-0.225862"
                                 z3="-0.11619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.798256"
                                 y3="-2.939808"
                                 z3="-0.496097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.007305"
                                 y3="2.025755"
                                 z3="-2.240273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.353695"
                                 y3="1.120919"
                                 z3="0.272816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.425729"
                                 y3="-0.317488"
                                 z3="-1.637419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.96531"
                                 y3="-0.400749"
                                 z3="-2.665051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.471692"
                                 y3="1.936657"
                                 z3="-2.123289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.927447"
                                 y3="2.005802"
                                 z3="-1.089312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.777664"
                                 y3="-2.711422"
                                 z3="-2.066457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.160737"
                                 y3="-2.438518"
                                 z3="-1.372367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.614437"
                                 y3="-2.356326"
                                 z3="-0.328628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.045243"
                                 y3="2.750211"
                                 z3="-0.17295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.502044"
                                 y3="2.813016"
                                 z3="0.86639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.358614"
                                 y3="3.894838"
                                 z3="-0.541322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.275108"
                                 y3="1.291372"
                                 z3="0.026091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.453428"
                                 y3="-2.720332"
                                 z3="1.293542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.464408"
                                 y3="-3.713524"
                                 z3="-0.086112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.380701"
                                 y3="-2.093745"
                                 z3="-0.895296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.159888"
                                 y3="-3.375487"
                                 z3="-1.288492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.209785"
                                 y3="3.077074"
                                 z3="-2.494217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.165968"
                                 y3="1.643508"
                                 z3="-2.847507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.907595"
                                 y3="1.407284"
                                 z3="-2.408271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.353088"
                                 y3="1.218821"
                                 z3="-0.176589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.44017"
                                 y3="0.831327"
                                 z3="1.335457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.784999"
                                 y3="2.061588"
                                 z3="0.175025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.598246 0.000000 2.315018 4.832456 0.000000 2.688540 4.275686 4.894453 0.000000 7.312656 6.288905 9.568555 5.101208 0.000000 6.504242 4.521379 8.285266 6.052664 4.956370 0.000000 7.919446 6.124198 10.030565 6.458471 2.878769 2.890405 0.000000 1.480750 2.381892 3.518167 2.347254 6.128490 5.193905 6.560883 0.000000 2.422111 2.492090 2.510148 4.537041 8.195474 6.463374 8.302355 2.388714 0.000000 3.527829 3.094233 3.161105 5.331951 8.840873 7.522087 9.145144 3.518502 1.563613 0.000000 3.524647 3.145982 3.156863 5.774766 9.093852 6.475579 8.733435 3.474416 1.564191 2.564449 0.000000 2.392583 1.252366 3.634577 3.624282 6.702156 5.156025 6.799957 1.424166 1.532679 2.541918 2.547210 0.000000 1.442211 3.636324 1.234550 4.034082 8.449327 7.144699 8.846956 2.351676 1.521954 2.536146 2.535439 2.415638 0.000000 3.637666 3.597011 3.639602 4.841714 8.423097 8.021747 9.196904 3.661335 2.614902 1.542652 3.972401 3.068574 3.055152 0.000000 3.639127 3.686067 3.640476 5.790599 8.956033 5.870286 8.339971 3.579317 2.619020 3.974324 1.542315 3.079396 3.061550 5.228561 0.000000 2.442243 3.157886 4.716345 1.252894 4.870586 4.967001 5.724520 1.458089 3.802842 4.739228 4.907048 2.635182 3.651726 4.528857 4.883911 0.000000 3.772161 3.192407 5.988515 2.426427 3.708906 3.719487 4.242812 2.493551 4.652473 5.586712 5.521752 3.213976 4.844355 5.493194 5.359839 1.486382 0.000000 4.294729 2.984235 6.309883 3.667746 4.242899 2.419664 3.754369 2.941808 4.699460 5.780479 5.182634 3.265297 5.140025 6.035425 4.803280 2.548678 1.416441 0.000000 4.917946 4.284662 7.171694 2.890990 2.398787 4.235500 3.730283 3.744209 5.897210 6.647107 6.867515 4.450772 6.058228 6.307080 6.773228 2.477570 1.417458 2.454890 0.000000 6.191728 5.034492 8.423682 4.279917 1.402261 3.764615 2.445320 4.926297 6.958879 7.710941 7.767041 5.448965 7.273745 7.462839 7.581119 3.785308 2.454557 2.843420 1.408675 0.000000 5.698678 3.973820 7.693311 4.830647 3.768508 1.414190 2.474280 4.335560 5.966595 6.968604 6.314100 4.520124 6.518218 7.227430 5.874010 3.821165 2.439010 1.404472 2.821749 2.462517 0.000000 6.528745 4.927701 8.663892 5.089912 2.487523 2.470922 1.407186 5.176137 7.006501 7.876048 7.542519 5.495978 7.484096 7.896792 7.201964 4.319230 2.836104 2.461538 2.452425 1.428437 1.426726 0.000000 8.438710 6.894206 10.622262 6.347374 1.480982 5.433838 2.970356 7.162296 9.023838 9.519478 9.882726 7.513189 9.460981 9.090052 9.848176 6.021640 4.802719 5.151661 3.581850 2.463779 4.447983 3.096615 0.000000 7.447915 4.818947 9.092237 7.066029 5.465321 1.484010 3.144490 6.061107 7.001260 7.845417 6.941517 5.723796 7.920973 8.373312 6.543095 5.934231 4.670631 3.461153 5.050946 4.420055 2.433807 3.115015 5.559359 0.000000 8.526287 7.034290 10.620759 7.176758 3.910301 3.066187 1.487893 7.263222 9.041538 10.051671 9.315056 7.600123 9.488711 10.226629 8.688175 6.466512 5.039087 4.379452 4.687831 3.520409 3.090352 2.440219 4.170041 3.555262 0.000000 4.049882 4.111010 2.979514 6.143061 9.908635 8.435168 10.186047 4.348591 2.165604 1.106243 2.733766 3.477334 2.789301 2.185592 4.187008 5.637259 6.575436 6.738688 7.675737 8.767904 7.951490 8.913296 10.616452 8.773271 11.041467 0.000000 4.354051 2.864352 4.177306 5.931320 8.848252 7.274317 8.934554 4.022414 2.160366 1.106012 2.742090 2.772867 3.466021 2.184364 4.194536 5.182199 5.771942 5.795440 6.795038 7.709959 6.836239 7.754578 9.378234 7.394979 9.888902 1.787675 0.000000 4.354037 2.922596 4.172437 6.319804 9.096873 6.245394 8.539157 3.989988 2.160383 2.737123 1.106284 2.781420 3.465429 4.191449 2.185207 5.334634 5.718273 5.234092 7.007850 7.770537 6.206077 7.438187 9.737541 6.480666 9.181187 3.022499 2.449619 0.000000 4.042829 4.149108 2.969811 6.509038 10.122779 7.564962 9.836361 4.312026 2.164716 2.735145 1.106275 3.480209 2.784200 4.185026 2.183807 5.769394 6.521274 6.258237 7.856372 8.813752 7.413147 8.634120 10.927043 8.017818 10.408664 2.438521 3.033175 1.786928 0.000000 4.722610 4.417752 4.476674 5.815101 9.153959 8.889128 9.981126 4.747552 3.558605 2.182719 4.746393 4.069305 4.058032 1.104139 6.119290 5.550305 6.447108 6.989144 7.160568 8.266968 8.112656 8.726006 9.706515 9.114648 11.081673 2.516939 2.521397 4.828398 4.819694 0.000000 3.634691 3.071513 4.273731 4.247324 7.404404 7.340522 8.276003 3.284951 2.904319 2.204333 4.336127 2.764435 3.446555 1.105194 5.446163 3.887428 4.700571 5.332983 5.380718 6.496796 6.450417 6.996128 8.022762 7.663402 9.373994 3.114355 2.543791 4.450026 4.790967 1.780643 0.000000 3.246971 4.254402 3.101752 4.520382 8.633349 8.486114 9.605929 3.663533 2.903112 2.206737 4.329705 3.463232 2.752382 1.105156 5.436109 4.461054 5.646404 6.336060 6.445342 7.712551 7.614370 8.253297 9.432247 8.997109 10.574338 2.554993 3.115208 4.791281 4.439006 1.781232 1.791477 0.000000 3.637619 3.181090 4.275776 5.343057 8.029452 4.773811 7.270619 3.191068 2.910013 4.339453 2.206092 2.778779 3.453996 5.448065 1.105507 4.312728 4.538565 3.814755 5.941918 6.638438 4.812945 6.167420 8.905853 5.506987 7.589307 4.794073 4.452614 2.549598 3.114637 6.393820 5.441125 5.718541 0.000000 3.250480 4.333726 3.105588 5.558790 9.172381 6.405184 8.757144 3.579796 2.909364 4.335248 2.206166 3.474672 2.762403 5.438727 1.105116 4.834483 5.512224 5.128601 6.918435 7.831094 6.292433 7.565537 10.190502 7.255533 9.035465 4.446311 4.797288 3.115623 2.551105 6.383433 5.719015 5.421032 1.790654 0.000000 4.724264 4.513174 4.477158 6.869539 9.801976 6.278570 8.928667 4.664023 3.561464 4.746115 2.182230 4.079502 4.063951 6.117871 1.104153 5.936242 6.297093 5.581935 7.704588 8.408909 6.505920 7.889942 10.641849 6.848710 9.179421 4.818515 4.830152 2.519897 2.515947 6.926934 6.390711 6.379607 1.780677 1.781169 0.000000 3.918834 2.633597 5.698270 4.016008 5.334839 2.607079 4.620063 2.669085 4.054153 5.282591 4.291190 2.787567 4.560701 5.794924 3.773187 2.820759 2.200412 1.092068 3.457714 3.935101 2.148702 3.437453 6.215660 3.625000 5.087433 6.152661 5.299685 4.367463 5.368530 6.777287 5.260494 6.110579 2.748064 4.157930 4.505988 0.000000 5.026937 4.872039 7.263310 2.612079 2.598038 5.328713 4.604603 4.059439 6.231578 6.849707 7.373094 4.891557 6.228428 6.276065 7.389362 2.673239 2.183565 3.447137 1.093499 2.163292 3.915120 3.439580 3.799849 6.117820 5.568588 7.854107 7.100257 7.590724 8.290350 7.079278 5.336385 6.291496 6.657187 7.440235 8.383493 4.369055 0.000000 9.226008 7.899322 11.436523 6.961807 2.058623 6.447685 3.842583 8.021106 9.952878 10.420426 10.874300 8.458962 10.306514 9.890111 10.840407 6.795669 5.667998 6.130360 4.348823 3.335626 5.460512 4.075383 1.100219 6.604323 4.849013 11.512372 10.322063 10.767011 11.904106 10.479791 8.813241 10.172705 9.908697 11.131049 11.659336 7.210437 4.356356 0.000000 8.868797 7.069757 11.032704 6.963276 2.139121 4.960013 2.268861 7.526125 9.313299 9.881064 10.019495 7.784018 9.843495 9.606032 9.892824 6.485352 5.131112 5.181320 4.089154 2.768672 4.217851 2.862539 1.102009 4.940876 3.420421 10.976555 9.661583 9.803926 11.095127 10.244292 8.561695 10.014632 8.895523 10.299660 10.600191 6.194760 4.539504 1.812586 0.000000 8.252537 6.458704 10.339082 6.276379 2.130109 5.641937 3.536687 6.952525 8.632088 8.963921 9.544751 7.154573 9.168771 8.470361 9.676987 5.911295 4.783823 5.192550 3.639741 2.777573 4.629736 3.455453 1.106896 5.604262 4.907191 10.067629 8.761440 9.335779 10.563030 8.995891 7.380819 8.885314 8.790464 10.081978 10.485407 6.212827 3.797506 1.806034 1.813243 0.000000 8.120707 5.543645 9.630752 7.951074 6.458073 2.068033 3.937850 6.802341 7.565684 8.460727 7.290712 6.409795 8.506925 9.132857 6.765813 6.796664 5.595406 4.290927 6.063593 5.433300 3.327583 4.072575 6.535946 1.100344 4.009908 9.318222 7.975364 6.788245 8.326820 9.873652 8.500815 9.768831 5.754167 7.510796 6.901188 4.260635 7.144356 7.549471 5.831534 6.632647 0.000000 7.036070 4.044309 8.545041 6.853354 5.721685 2.131588 3.813372 5.632646 6.303662 7.005516 6.257364 5.076575 7.364788 7.558084 6.069543 5.671830 4.540815 3.405172 5.037956 4.615122 2.725721 3.517324 5.784882 1.105755 4.491227 7.933705 6.465667 5.691541 7.317038 8.233437 6.871154 8.265429 5.110024 6.876565 6.395935 3.457877 6.057978 6.870429 5.302141 5.621081 1.808170 0.000000 8.112215 5.474152 9.879371 7.399154 4.972718 2.142848 2.489702 6.680895 7.784131 8.542414 7.866261 6.421867 8.680101 8.917825 7.540039 6.353543 4.974948 3.962014 5.045506 4.155575 2.728920 2.867875 4.831863 1.105103 3.059647 9.522604 8.081928 7.403737 8.952980 9.618435 8.113237 9.545402 6.498953 8.222058 7.903874 4.374302 6.063297 5.834275 4.088562 4.918583 1.811774 1.811628 0.000000 9.589152 7.909267 11.668272 8.212942 4.509210 3.860651 2.069264 8.296548 10.008568 10.966671 10.246322 8.560241 10.522153 11.140625 9.640088 7.506150 6.056114 5.390927 5.619103 4.350038 4.046508 3.327371 4.451268 4.013004 1.100153 11.968074 10.737075 10.041476 11.344729 11.954583 10.262499 11.536524 8.536810 10.037574 10.080241 6.081791 6.456383 5.012581 3.526354 5.210962 4.324911 4.984590 3.316076 0.000000 8.471777 7.433230 10.638986 6.930090 3.721024 3.729775 2.129329 7.313081 9.277506 10.345361 9.637183 7.847752 9.553151 10.439984 8.952474 6.380103 5.038408 4.588507 4.577451 3.491407 3.499653 2.750886 4.241238 4.486796 1.104784 11.323671 10.294908 9.623199 10.711974 11.337029 9.591653 10.678269 7.873298 9.171167 9.503999 5.348266 5.339490 4.762050 3.679109 5.120695 4.968340 5.373753 4.086075 1.808274 0.000000 8.210977 6.694165 10.193181 7.191161 4.673021 2.365420 2.140642 6.975337 8.605501 9.699795 8.713705 7.238539 9.084692 10.034200 7.978071 6.365624 4.992926 4.075290 4.954990 3.990183 2.812771 2.712631 5.046240 2.999191 1.103556 10.639733 9.523500 8.571511 9.794553 10.920183 9.261755 10.398126 6.873681 8.349713 8.378090 4.577612 5.934409 5.820800 4.332117 5.665195 3.261497 4.021171 2.805596 1.814605 1.813669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21NO7</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="-2.909044"
                                 y3="-1.003765"
                                 z3="-1.360959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.297361"
                                 y3="0.65508"
                                 z3="1.395504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.17222"
                                 y3="-0.532773"
                                 z3="-1.236435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.722758"
                                 y3="-2.568488"
                                 z3="-1.35403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.149146"
                                 y3="-2.21738"
                                 z3="0.116887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.502315"
                                 y3="2.440233"
                                 z3="-0.283352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.69724"
                                 y3="0.608609"
                                 z3="0.143143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.712508"
                                 y3="-0.57838"
                                 z3="-0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.597232"
                                 y3="0.436098"
                                 z3="0.461076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.275159"
                                 y3="-0.10081"
                                 z3="1.763778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.931466"
                                 y3="1.951539"
                                 z3="0.265067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.081071"
                                 y3="0.219828"
                                 z3="0.52099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.050185"
                                 y3="-0.369669"
                                 z3="-0.748022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.025512"
                                 y3="-1.595957"
                                 z3="2.050114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.322285"
                                 y3="2.593563"
                                 z3="-0.99804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.557509"
                                 y3="-1.429984"
                                 z3="-0.857799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.766216"
                                 y3="-0.840164"
                                 z3="-0.527348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.99991"
                                 y3="0.556713"
                                 z3="-0.50674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.832249"
                                 y3="-1.741928"
                                 z3="-0.283253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.13301"
                                 y3="-1.262708"
                                 z3="-0.032787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.294654"
                                 y3="1.041575"
                                 z3="-0.259577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.384091"
                                 y3="0.143313"
                                 z3="-0.055132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.020047"
                                 y3="-2.10409"
                                 z3="1.309366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.884635"
                                 y3="3.021057"
                                 z3="1.027664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.277036"
                                 y3="1.35421"
                                 z3="-1.006527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.360391"
                                 y3="0.092508"
                                 z3="1.670646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.892423"
                                 y3="0.513929"
                                 z3="2.599764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.57157"
                                 y3="2.476776"
                                 z3="1.169758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.0339"
                                 y3="2.040213"
                                 z3="0.24018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.539062"
                                 y3="-1.893089"
                                 z3="2.981297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.949686"
                                 y3="-1.8116"
                                 z3="2.182589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.410959"
                                 y3="-2.2399"
                                 z3="1.238856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.217742"
                                 y3="2.548193"
                                 z3="-0.989524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.680686"
                                 y3="2.10364"
                                 z3="-1.921515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.608332"
                                 y3="3.658467"
                                 z3="-1.055581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.200745"
                                 y3="1.280999"
                                 z3="-0.678077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.6588"
                                 y3="-2.821219"
                                 z3="-0.311311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.738135"
                                 y3="-2.932106"
                                 z3="1.21334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.542008"
                                 y3="-1.133671"
                                 z3="1.32575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.418924"
                                 y3="-2.233333"
                                 z3="2.229783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.012059"
                                 y3="4.098231"
                                 z3="0.842687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.076253"
                                 y3="2.855001"
                                 z3="1.763624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.828067"
                                 y3="2.577665"
                                 z3="1.394532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.269095"
                                 y3="1.684902"
                                 z3="-0.664768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.378628"
                                 y3="0.676481"
                                 z3="-1.873077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.642472"
                                 y3="2.218931"
                                 z3="-1.266186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 21 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.18439999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,23,24,25,10,11,19,18,17,20,21,22,16,12,13,9,8,4,2,3,5,6,7,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(22,23)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1OOONCCCC3C3CCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;s9;s2s8s9;s1s3s9;s10;s11;s4s8;s16;s17;s17;s5s19;s6s18;s7s20s21;s5;s6;s7;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4110252 0.1164791 0.1037276</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= 18528 NPrTT= 94983 LenC2= 15425 LenP2D= 47480.</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= 292 RedAO= T EigKep= 3.38D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46.</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">-1239.52792529352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.25295117092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.274974122599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.45794160826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.204990437347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.02517483786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.567233229595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.95485066778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070324170080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.08505948184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130208814066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.10810892167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023049439827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.10972905210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001620130433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.10989583861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166786506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.10994335152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047512912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.10994728251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003930993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018836224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241079724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018848154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018878990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018901134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018906110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018906326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018906355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018906354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11018906353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1240.11018906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234439754998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.482604644546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.716345472964e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927855185.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      278422 IEndB=      278422 NGot=   939524096 MDV=    24245644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24245644 LenY=    24159939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523340 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=927590378.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.84D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.41D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 8.26D-01 7.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 5.56D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 7.96D-08 2.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 8.36D-12 5.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.34D-15 6.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 666 with 141 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 229.15 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">312.329 2.416 219.221 11.473 7.368 155.898</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">518.416 23.694 436.925 58.261 57.015 289.946</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">PT5508.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jul  4 15:57:22 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.86178 -18.80255 -18.79353 -18.79315 -18.78904 -18.78235 -18.77326 -14.11345 -10.05293 -10.04293 -10.03822 -9.98232 -9.97852 -9.97739 -9.96374 -9.95370 -9.95060 -9.94290 -9.94063 -9.92812 -9.92586 -9.92569 -9.92108 -9.90205 -9.89816 -1.06225 -0.99872 -0.98516 -0.98393 -0.97132 -0.96469 -0.95538 -0.83006 -0.79563 -0.78706 -0.71310 -0.70444 -0.70186 -0.68026 -0.65815 -0.63488 -0.63041 -0.62281 -0.59735 -0.56276 -0.56138 -0.55567 -0.54675 -0.51888 -0.49455 -0.47542 -0.47239 -0.46331 -0.44334 -0.43774 -0.43044 -0.42898 -0.41920 -0.41424 -0.41144 -0.41009 -0.40516 -0.40266 -0.39863 -0.39391 -0.38958 -0.38357 -0.38184 -0.37664 -0.37636 -0.37374 -0.36750 -0.36335 -0.35132 -0.34026 -0.33328 -0.32537 -0.32400 -0.32191 -0.31759 -0.31466 -0.31070 -0.30448 -0.29376 -0.26976 -0.26624 -0.25402 -0.24777 -0.23880 -0.23419 -0.23337 -0.21831 -0.20673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.11175 -0.08219 -0.05651 -0.04782 -0.04251 -0.01421 0.01304 0.04213 0.05009 0.05893 0.07260 0.07731 0.07892 0.08954 0.09086 0.10205 0.11120 0.11396 0.11955 0.12179 0.12567 0.12776 0.13694 0.13995 0.14431 0.14748 0.15100 0.15366 0.15818 0.16179 0.16297 0.16789 0.17191 0.17569 0.17796 0.17955 0.18058 0.18420 0.18927 0.19382 0.19941 0.20080 0.20685 0.21321 0.21928 0.22145 0.22558 0.23406 0.23740 0.24939 0.25078 0.25696 0.26215 0.26389 0.27118 0.27525 0.28037 0.28332 0.28798 0.29390 0.29896 0.30356 0.30485 0.31230 0.31780 0.33087 0.33865 0.34284 0.34778 0.34992 0.36055 0.36707 0.38322 0.38426 0.39129 0.39282 0.40241 0.40591 0.41566 0.42791 0.43011 0.44299 0.45440 0.46027 0.46717 0.47012 0.47712 0.48293 0.49005 0.49231 0.49978 0.51084 0.51275 0.51979 0.55564 0.56297 0.56801 0.57892 0.59011 0.60557 0.60794 0.61217 0.62432 0.64480 0.66334 0.68566 0.69283 0.70790 0.71042 0.72705 0.74019 0.75480 0.77428 0.78295 0.79560 0.81731 0.82066 0.83323 0.83442 0.84817 0.85701 0.86211 0.87648 0.88560 0.89390 0.90141 0.90923 0.91169 0.92025 0.92968 0.93715 0.95254 0.96026 0.96934 0.99482 0.99600 1.01647 1.02980 1.03450 1.04534 1.05911 1.06478 1.07772 1.08188 1.08454 1.09820 1.10669 1.11012 1.12077 1.12395 1.13071 1.14289 1.15982 1.16423 1.16554 1.17100 1.17997 1.19583 1.20028 1.21045 1.21703 1.24896 1.29635 1.34683 1.36445 1.40272 1.46275 1.66857 1.69457 1.70361 1.72192 1.73761 1.76485 1.77032 22.26196 22.37517 22.46029 22.48020 22.50525 22.52017 22.52461 22.56591 22.57362 22.58443 22.59601 22.63617 22.63839 22.64507 22.66119 22.70645 22.77950 31.44591 41.47760 41.52237 41.52741 41.53174 41.54522 41.55444 41.56618</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">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 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="46">-0.140138 -0.176785 -0.179545 -0.179651 -0.283332 -0.308942 -0.303214 -0.179589 0.042870 -0.394949 -0.395238 0.157336 0.183564 -0.700445 -0.698547 0.129200 0.391955 -0.457958 -0.536535 0.255668 0.271124 0.056150 -0.523177 -0.527843 -0.524230 0.229693 0.229282 0.228347 0.230057 0.225959 0.232733 0.238344 0.223289 0.238377 0.228207 0.268193 0.292670 0.234042 0.260886 0.217398 0.232357 0.235342 0.246649 0.231148 0.236555 0.262721</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.140138 -0.176785 -0.179545 -0.179651 -0.283332 -0.308942 -0.303214 -0.179589 0.042870 0.064027 0.063166 0.157336 0.183564 -0.003411 -0.008674 0.129200 0.391955 -0.189765 -0.243864 0.255668 0.271124 0.056150 0.189149 0.186506 0.206194</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">1.26393470e+00 1.90037618e+00 1.63682744e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.12329481e+02 2.41631223e+00 2.19220710e+02 1.14727742e+01 7.36782894e+00 1.55897729e+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">-5.6710 -0.0003 0.0003 0.0004 1.9186 4.8227 22.2218 24.1027 30.4107</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">21.9467 24.0902 30.2531 44.9154 69.3617 78.4637 80.2848 83.6651 85.3213 95.3160 99.8679 124.3934 138.8190 152.0748 155.0594 157.1318 161.3716 167.7215 170.5671 187.5609 200.2790 204.9834 228.1254 255.2641 257.2228 271.8409 281.9909 290.7359 320.6064 333.7642 346.4280 367.2307 384.0433 414.1903 419.0520 459.0928 507.3949 519.2041 537.1462 565.1062 587.1114 621.9505 625.7386 645.7101 662.2235 679.4881 703.9471 723.2458 729.7012 773.5905 779.4775 781.3491 822.6363 865.5544 882.7879 895.8820 907.9172 920.9910 938.8271 945.9622 948.1815 986.2231 1026.0325 1036.2209 1046.7907 1058.9498 1080.1599 1083.6929 1092.3276 1110.2896 1111.7072 1113.1764 1134.7515 1150.5379 1155.5330 1159.5806 1160.5421 1187.8712 1193.5855 1205.3959 1217.9750 1257.5828 1301.4692 1302.7504 1310.7185 1349.8302 1363.7739 1396.0754 1403.5546 1405.2493 1414.5455 1433.2993 1437.5869 1447.3912 1453.2195 1458.1561 1459.6421 1459.8363 1462.8893 1476.5737 1478.1416 1480.1705 1483.4629 1483.6206 1485.6826 1486.6739 1561.4179 1601.4607 1610.0859 1648.5089 1731.6381 2975.9784 2978.1166 2984.2658 2985.8614 2986.7658 2997.3055 3001.3900 3053.4570 3058.0492 3073.6937 3082.0970 3085.1633 3085.6804 3085.6941 3086.6121 3090.2753 3124.8613 3130.7978 3131.2009 3176.1517 3185.1614</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.4340 4.6069 4.5282 4.6219 3.3646 2.6787 2.4975 2.7855 4.0262 2.7918 6.5939 2.5963 3.0593 1.5575 1.5245 1.8252 2.1116 1.2329 3.8303 2.5983 2.5966 3.2414 4.1088 4.9293 1.2864 7.3949 2.0714 6.5985 4.6190 7.4018 4.9654 5.0941 6.2007 3.7313 5.8158 6.7653 5.7200 6.7837 8.1832 5.7690 5.6690 4.9723 7.0924 5.9065 5.1739 5.2323 5.1344 3.6135 4.8889 4.2391 1.3734 2.0719 3.9991 4.9128 1.8905 3.1392 2.3799 2.1854 8.4719 3.1844 2.5336 7.5888 3.4061 5.8355 1.5687 2.9190 1.3912 3.3398 4.2096 1.2632 1.2380 1.2402 2.9943 1.3518 1.5408 1.8799 3.2742 2.4898 3.0584 3.0498 1.5188 1.1474 6.7999 1.3630 1.3392 1.4402 6.8413 2.6371 1.2064 1.2097 1.3789 1.2577 1.4949 1.0809 1.5871 1.0565 1.0859 1.0867 1.3274 1.0588 1.0517 1.0511 1.0542 1.0411 1.0549 1.0391 7.9519 6.7526 12.2138 12.0778 12.1744 1.0302 1.0335 1.0366 1.0365 1.0295 1.0597 1.0593 1.1025 1.1020 1.1052 1.1009 1.1002 1.0996 1.0995 1.1008 1.1052 1.1027 1.1040 1.1043 1.0921 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0013 0.0016 0.0024 0.0055 0.0095 0.0097 0.0095 0.0115 0.0173 0.0149 0.0387 0.0237 0.0347 0.0212 0.0216 0.0266 0.0324 0.0204 0.0657 0.0539 0.0614 0.0802 0.1260 0.1892 0.0501 0.3220 0.0970 0.3286 0.2797 0.4858 0.3511 0.4048 0.5388 0.3772 0.6017 0.8401 0.8676 1.0774 1.3911 1.0854 1.1513 1.1332 1.6362 1.4510 1.3368 1.4233 1.4991 1.1136 1.5338 1.4947 0.4916 0.7452 1.5945 2.1686 0.8681 1.4845 1.1558 1.0922 4.3995 1.6789 1.3420 4.3488 2.1127 3.6917 1.0127 1.9286 0.9563 2.3109 2.9594 0.9175 0.9015 0.9054 2.2717 1.0543 1.2121 1.4893 2.5982 2.0699 2.5671 2.6108 1.3274 1.0691 6.7861 1.3629 1.3555 1.5460 7.4967 3.0283 1.4002 1.4074 1.6256 1.5222 1.8203 1.3341 1.9747 1.3235 1.3631 1.3645 1.6737 1.3601 1.3539 1.3568 1.3669 1.3502 1.3719 1.3532 11.4225 10.2036 18.6552 19.3384 21.5086 5.3757 5.4008 5.4391 5.4444 5.4111 5.6091 5.6226 6.0565 6.0717 6.1520 6.1618 6.1697 6.1684 6.1681 6.1788 6.2184 6.3442 6.3758 6.3790 6.4908 6.5297</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="46">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="46">15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">351.13180</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00313 -0.00582 0.0029 0.99927 -0.03819 0.00593 0.03817 0.99925</matrix>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.41103 0.11648 0.10373</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">933380.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="132">31.58 34.66 43.53 64.62 99.80 112.89 115.51 120.38 122.76 137.14 143.69 178.97 199.73 218.80 223.10 226.08 232.18 241.31 245.41 269.86 288.16 294.92 328.22 367.27 370.09 391.12 405.72 418.30 461.28 480.21 498.43 528.36 552.55 595.93 602.92 660.53 730.03 747.02 772.83 813.06 844.72 894.85 900.30 929.03 952.79 977.63 1012.82 1040.59 1049.88 1113.02 1121.49 1124.19 1183.59 1245.34 1270.13 1288.97 1306.29 1325.10 1350.76 1361.03 1364.22 1418.95 1476.23 1490.89 1506.10 1523.59 1554.11 1559.19 1571.61 1597.46 1599.50 1601.61 1632.65 1655.37 1662.55 1668.38 1669.76 1709.08 1717.30 1734.29 1752.39 1809.38 1872.52 1874.36 1885.83 1942.10 1962.16 2008.64 2019.40 2021.84 2035.21 2062.20 2068.36 2082.47 2090.86 2097.96 2100.10 2100.38 2104.77 2124.46 2126.71 2129.63 2134.37 2134.60 2137.56 2138.99 2246.53 2304.14 2316.55 2371.83 2491.44 4281.76 4284.84 4293.69 4295.98 4297.28 4312.45 4318.33 4393.24 4399.85 4422.35 4434.44 4438.86 4439.60 4439.62 4440.94 4446.21 4495.97 4504.51 4505.09 4569.77 4582.73</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.355506</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.382839</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.383783</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.296357</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1239.754683</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1239.727350</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1239.726406</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1239.813832</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">98.405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">184.005</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.462</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.425</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">238.458</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">105.118</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.265</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.813</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.171</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.884</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.803</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.765</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.548</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.457</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.031</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.820</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.646</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.609</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.461</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.429</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.252</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.131</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.088</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.754</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.694</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.522</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.470</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.242</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.583</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.182</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.540</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.091</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.504</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.023</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.912</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.782</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.429</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.895</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.341</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.769</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.234</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.640</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.207</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.168</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.107</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.059</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.472</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.160970e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.206745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">62.645846</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.703622</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">26.948584</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.258619e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.412660</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.370867</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.123158e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.090463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.326395</scalar>
                     </list>
                  </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">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO7/c1-6-17(7-2)15(20)18(25-16(17)21)14(19)10-8-11(22-3)13(24-5)12(9-10)23-4/h8-9H,6-7H2,1-5H3">
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         </module>
      </module>
   </module>
</module>
