<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134087</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="-0.9817"
                        y3="2.4152"
                        z3="-1.9115"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7255"
                        y3="2.3139"
                        z3="-1.4237"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.7284"
                        y3="1.4343"
                        z3="0.3076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.4403"
                        y3="-3.2255"
                        z3="-1.8407"/>
                  <atom elementType="O" id="a5" x3="6.6814" y3="1.3136" z3="0.5706"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.9218"
                        y3="-3.5060"
                        z3="1.0328"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.1650"
                        y3="1.1294"
                        z3="1.9232"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.8928"
                        y3="-2.9075"
                        z3="0.3598"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.1591"
                        y3="1.5964"
                        z3="-1.0877"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.3531"
                        y3="-2.8914"
                        z3="-1.0759"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.4724"
                        y3="-0.1274"
                        z3="0.0345"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.3967"
                        y3="-0.1862"
                        z3="0.2332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8770"
                        y3="1.1916"
                        z3="-0.1762"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8033"
                        y3="0.9807"
                        z3="0.8481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3949"
                        y3="1.1470"
                        z3="0.0727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.3384"
                        y3="1.0452"
                        z3="0.5655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.5145"
                        y3="1.7625"
                        z3="-0.8087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8572"
                        y3="1.7116"
                        z3="-0.5615"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.9239"
                        y3="0.4808"
                        z3="1.1979"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.4478"
                        y3="0.4297"
                        z3="1.4452"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.9220"
                        y3="-0.0694"
                        z3="-0.1501"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.8800"
                        y3="-1.1069"
                        z3="-0.8757"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.8470"
                        y3="-0.2213"
                        z3="0.4592"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.7837"
                        y3="-1.4195"
                        z3="0.7417"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.5974"
                        y3="0.8816"
                        z3="0.8043"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.4551"
                        y3="-2.4894"
                        z3="-0.7051"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.5584"
                        y3="0.9805"
                        z3="-0.1071"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.3720"
                        y3="-2.6636"
                        z3="0.1275"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1038"
                        y3="1.5453"
                        z3="-1.1898"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2765"
                        y3="1.9434"
                        z3="0.5139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9538"
                        y3="0.9613"
                        z3="1.9382"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.2687"
                        y3="1.9244"
                        z3="0.5428"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5982"
                        y3="0.0122"
                        z3="1.9094"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.8003"
                        y3="-0.0760"
                        z3="2.3404"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1626"
                        y3="0.2439"
                        z3="-1.1748"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.4104"
                        y3="-1.0329"
                        z3="0.0250"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.0402"
                        y3="-0.8002"
                        z3="-1.9182"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.8028"
                        y3="-1.2351"
                        z3="-0.7278"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.0641"
                        y3="-0.2807"
                        z3="1.5337"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.3136"
                        y3="-1.0828"
                        z3="-0.0312"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.8699"
                        y3="-1.4897"
                        z3="1.8340"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.7236"
                        y3="-1.5022"
                        z3="0.4830"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.2216"
                        y3="2.7759"
                        z3="-2.4001"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.6022"
                        y3="1.9021"
                        z3="-1.3592"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.1485"
                        y3="2.0483"
                        z3="0.9471"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.8191"
                        y3="-4.1199"
                        z3="-1.7033"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.1253"
                        y3="2.0977"
                        z3="0.1827"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.2974"
                        y3="-4.3066"
                        z3="0.6084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 N 2 O 10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.1785999999998</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/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/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-11053.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=000134087.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134087</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="48">0 0 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">17 43 18 44 25 45 26 46 27 47 28 48 25 26 27 28 13 21 22 14 23 24 15 29 30 16 31 32 17 19 18 20 18 20 33 34 25 35 36 26 37 38 27 39 40 28 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.364 0.9729 1.3639 0.9707 1.3533 0.981 1.3534 0.981 1.3533 0.981 1.3533 0.9809 1.2249 1.2249 1.2249 1.2249 1.4624 1.4625 1.4625 1.4463 1.4682 1.4681 1.5035 1.0972 1.0959 1.4933 1.1006 1.0956 1.3895 1.3899 1.3949 1.3949 1.3947 1.3948 1.0865 1.0869 1.5071 1.0982 1.0943 1.507 1.0984 1.0948 1.507 1.0978 1.0956 1.507 1.0979 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">17 18 25 26 27 28 13 13 21 14 14 23 11 11 11 15 15 29 12 12 12 16 16 31 13 13 17 14 14 18 1 1 15 2 2 16 15 15 20 16 16 19 11 11 11 25 25 35 11 11 11 26 26 37 12 12 12 27 27 39 12 12 12 28 28 41 3 3 7 4 4 8 5 5 9 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">43 44 45 46 47 48 21 22 22 23 24 24 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 15 18 18 16 17 17 20 33 33 19 34 34 25 35 36 35 36 36 26 37 38 37 38 38 27 39 40 39 40 40 28 41 42 41 42 42 7 21 21 8 22 22 9 23 23 10 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">108.4115 110.2203 111.9775 111.9715 111.9766 111.9741 110.4628 110.4561 110.4573 111.046 111.0507 109.8188 110.5319 109.8575 112.308 111.4843 105.9887 106.5717 110.9079 110.5338 113.7146 108.8045 109.0726 103.4791 120.4257 118.8353 120.739 120.7931 119.2027 120.0041 120.5168 119.8436 119.6396 120.1399 119.8663 119.9938 119.6292 121.7736 118.5838 119.9943 121.1738 118.8184 112.9102 110.2581 112.7845 108.2206 104.7284 107.6199 112.9159 110.1573 113.1346 107.9344 104.6404 107.7222 112.9164 110.3218 111.7512 108.5172 104.9409 108.1392 112.9131 111.4391 112.7109 108.7859 102.6753 107.8428 123.2086 113.5665 123.2248 123.2116 113.5652 123.2232 123.2067 113.5682 123.2251 123.2095 113.5673 123.2232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">43 43 44 44 45 45 46 46 47 47 48 48 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 11 11 29 29 30 30 12 12 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 15 15 33 33 11 11 35 35 36 36 11 11 37 37 38 38 12 12 39 39 40 40 12 12 41 41 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 2 2 3 3 4 4 5 5 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">17 17 18 18 25 25 26 26 27 27 28 28 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">15 18 16 17 7 21 8 22 9 23 10 24 15 29 30 15 29 30 25 35 36 25 35 36 26 37 38 26 37 38 16 31 32 16 31 32 27 39 40 27 39 40 28 41 42 28 41 42 17 19 17 19 17 19 18 20 18 20 18 20 1 18 1 18 20 33 20 33 2 17 2 17 19 34 19 34 2 16 2 16 16 34 16 34 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 9 6 10 6 10 6 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-179.9548 0.0687 23.9839 -155.9932 0.0712 179.9863 0.0543 179.981 0.0507 179.9935 0.0967 -179.98 177.497 -59.0623 59.3595 -60.0 63.4407 -178.1375 -59.9978 61.1883 -178.4804 177.4999 -61.314 59.0173 179.9932 -59.2558 61.3717 -57.5005 63.2504 -176.1221 177.4998 -61.7324 54.1416 -59.9965 60.7713 176.6453 -60.0013 61.6167 -178.0386 176.7844 -61.5976 58.7471 179.9984 -57.2096 64.2033 -56.7901 66.0019 -172.5852 135.0249 -44.9941 12.5305 -167.4885 -103.0401 76.9409 -90.0562 89.9963 148.1584 -31.7891 35.9319 -144.0156 -0.0119 179.9647 -179.9925 -0.0159 -179.9705 -1.3221 0.0104 178.6589 0.078 -179.9449 -179.9749 0.0022 179.9402 1.2981 -0.0077 -178.6499 -0.0365 179.9863 179.9867 0.0095 0.0015 178.6755 -178.6901 -0.016 150.5626 -29.5223 28.2277 -151.8572 -86.3571 93.558 150.5615 -29.5118 28.5523 -151.5211 -85.9818 93.9449 150.5583 -29.4989 27.927 -152.1302 -87.4889 92.4539 120.5638 -59.513 -3.6949 176.2284 -117.7888 62.1344</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 112276 LenC2= 17084 LenP2D= 52034.</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= 320 RedAO= T EigKep= 2.97D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 21 out of a maximum of 244</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="138">0.00136 0.00169 0.00645 0.00674 0.00702 0.00731 0.00796 0.00801 0.00862 0.00904 0.01079 0.01257 0.01537 0.01585 0.01669 0.01709 0.02069 0.02154 0.02158 0.02167 0.02173 0.02190 0.02196 0.02218 0.02286 0.02300 0.02305 0.02331 0.02462 0.03621 0.03790 0.04175 0.04810 0.04848 0.04996 0.05089 0.05274 0.05613 0.06419 0.06480 0.06523 0.06597 0.06622 0.06841 0.08210 0.09842 0.09899 0.09984 0.10028 0.10111 0.10325 0.12925 0.13397 0.13462 0.13556 0.13714 0.14359 0.15616 0.15926 0.15992 0.16000 0.16016 0.16024 0.16243 0.18078 0.18545 0.19157 0.20805 0.21230 0.21832 0.22205 0.22433 0.22509 0.22637 0.23752 0.23839 0.24416 0.24674 0.24831 0.24915 0.24980 0.24997 0.25002 0.25046 0.25127 0.25579 0.26068 0.27863 0.29819 0.31463 0.31792 0.31831 0.32375 0.32650 0.33454 0.33704 0.33818 0.33895 0.33973 0.34024 0.34110 0.34157 0.34220 0.34276 0.34354 0.34404 0.34549 0.35158 0.35204 0.35513 0.36255 0.36765 0.37399 0.39017 0.39930 0.42447 0.43066 0.45973 0.47006 0.47058 0.48057 0.49097 0.50292 0.51190 0.51210 0.51272 0.51580 0.52084 0.52604 0.53299 0.54093 0.54325 0.54635 0.88787 0.90582 0.93178 0.93263 0.99106</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.85992302D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00111344 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000065 0.00000036</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</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">0.000125 0.000033 0.004661 0.001113</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.286874e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">17 43 18 44 25 45 26 46 27 47 28 48 25 26 27 28 13 21 22 14 23 24 15 29 30 16 31 32 17 19 18 20 18 20 33 34 25 35 36 26 37 38 27 39 40 28 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4022 0.9981 1.3961 1.0097 1.4066 0.9953 1.4046 0.9956 1.3853 0.9957 1.3995 0.9955 1.2467 1.2487 1.254 1.2492 1.4897 1.4641 1.4647 1.49 1.4595 1.4619 1.521 1.1132 1.105 1.5181 1.1158 1.108 1.4096 1.4197 1.4149 1.4222 1.4253 1.4081 1.0944 1.0969 1.525 1.1186 1.1045 1.5225 1.121 1.1054 1.5248 1.1157 1.1036 1.5242 1.1187 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">17 18 25 26 27 28 13 13 21 14 14 23 11 11 11 15 15 29 12 12 12 16 16 31 13 13 17 14 14 18 1 1 15 2 2 16 15 15 20 16 16 19 11 11 11 25 25 35 11 11 11 26 26 37 12 12 12 27 27 39 12 12 12 28 28 41 3 3 7 4 4 8 5 5 9 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 2 3 4 5 6 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">43 44 45 46 47 48 21 22 22 23 24 24 15 29 30 29 30 30 16 31 32 31 32 32 17 19 19 18 20 20 15 18 18 16 17 17 20 33 33 19 34 34 25 35 36 35 36 36 26 37 38 37 38 38 27 39 40 39 40 40 28 41 42 41 42 42 7 21 21 8 22 22 9 23 23 10 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">106.6223 116.3687 108.9876 109.0694 110.1979 109.5646 114.3394 112.4415 115.1294 115.2218 114.7662 117.2911 111.9117 112.1342 106.9796 109.5972 108.5363 107.4895 112.196 111.7525 106.6979 109.0989 110.1852 106.7454 121.0483 120.735 118.1868 120.7522 121.1942 118.0484 120.8725 117.8482 121.2789 126.8361 112.7495 120.4108 120.7281 117.794 121.4762 121.3457 118.75 119.9016 112.6216 114.3668 109.3299 107.317 105.8386 106.8752 114.1115 114.2769 108.2792 106.9091 107.1342 105.5803 110.6757 114.5602 110.5301 107.8375 106.0786 106.734 113.202 114.4832 108.2684 107.098 107.5489 105.7878 122.105 109.2817 128.6131 121.9241 109.5624 128.5065 122.1017 111.7481 126.1502 122.5047 109.7353 127.7453</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">43 43 44 44 45 45 46 46 47 47 48 48 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 11 11 29 29 30 30 12 12 31 31 32 32 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 1 1 15 15 15 15 33 33 11 11 35 35 36 36 11 11 37 37 38 38 12 12 39 39 40 40 12 12 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 2 2 3 3 4 4 5 5 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">17 17 18 18 25 25 26 26 27 27 28 28 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">15 18 16 17 7 21 8 22 9 23 10 24 15 29 30 15 29 30 25 35 36 25 35 36 26 37 38 26 37 38 16 31 32 16 31 32 27 39 40 27 39 40 28 41 42 28 41 42 17 19 17 19 17 19 18 20 18 20 18 20 1 18 1 18 20 33 20 33 2 17 2 17 19 34 19 34 2 16 2 16 16 34 16 34 3 7 3 7 3 7 4 8 4 8 4 8 5 9 5 9 5 9 6 10 6 10 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.8679 0.3558 4.168 -176.5197 -1.5883 178.2604 0.0379 -179.0742 -1.8075 178.1842 -1.0005 -179.7048 157.6934 -78.672 38.9364 -68.5889 55.0457 172.6541 -70.5627 52.3072 172.0818 156.9865 -80.1435 39.631 161.1269 -75.4077 41.9333 -65.5386 57.9268 175.2678 157.3693 -79.7235 36.6075 -61.7824 61.1247 177.4558 -80.3183 41.8519 162.4609 139.8559 -97.9739 22.6351 156.5556 -80.3053 37.4144 -63.4399 59.6993 177.419 134.4692 -47.5529 9.4191 -172.603 -107.7 70.2779 -58.0199 122.8282 177.5881 -1.5638 60.7064 -118.4455 -1.8186 177.95 -179.8467 -0.0782 -178.1933 2.277 -0.1588 -179.6885 0.2668 -178.9978 179.4448 0.1802 178.7547 -0.6535 -0.4195 -179.8277 0.4786 179.8403 -179.2968 0.065 0.4157 179.8172 179.9279 -0.6706 177.0766 -3.0875 50.3419 -129.8221 -63.5194 116.3165 -171.5851 9.378 61.0522 -117.9847 -51.7458 129.2173 177.7286 -2.2802 51.7039 -128.3048 -62.3458 117.6454 -172.7259 8.656 60.1463 -118.4718 -53.1713</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.9817"
                                 y3="2.4152"
                                 z3="-1.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7255"
                                 y3="2.3139"
                                 z3="-1.4237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.7284"
                                 y3="1.4343"
                                 z3="0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.4403"
                                 y3="-3.2255"
                                 z3="-1.8407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="6.6814" y3="1.3136" z3="0.5706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.9218"
                                 y3="-3.5060"
                                 z3="1.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.1650"
                                 y3="1.1294"
                                 z3="1.9232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.8928"
                                 y3="-2.9075"
                                 z3="0.3598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.1591"
                                 y3="1.5964"
                                 z3="-1.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.3531"
                                 y3="-2.8914"
                                 z3="-1.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.4724"
                                 y3="-0.1274"
                                 z3="0.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.3967"
                                 y3="-0.1862"
                                 z3="0.2332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8770"
                                 y3="1.1916"
                                 z3="-0.1762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8033"
                                 y3="0.9807"
                                 z3="0.8481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.3949"
                                 y3="1.1470"
                                 z3="0.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.3384"
                                 y3="1.0452"
                                 z3="0.5655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.5145"
                                 y3="1.7625"
                                 z3="-0.8087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.8572"
                                 y3="1.7116"
                                 z3="-0.5615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.9239"
                                 y3="0.4808"
                                 z3="1.1979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.4478"
                                 y3="0.4297"
                                 z3="1.4452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.9220"
                                 y3="-0.0694"
                                 z3="-0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.8800"
                                 y3="-1.1069"
                                 z3="-0.8757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.8470"
                                 y3="-0.2213"
                                 z3="0.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.7837"
                                 y3="-1.4195"
                                 z3="0.7417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.5974"
                                 y3="0.8816"
                                 z3="0.8043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.4551"
                                 y3="-2.4894"
                                 z3="-0.7051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.5584"
                                 y3="0.9805"
                                 z3="-0.1071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.3720"
                                 y3="-2.6636"
                                 z3="0.1275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1038"
                                 y3="1.5453"
                                 z3="-1.1898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.2765"
                                 y3="1.9434"
                                 z3="0.5139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.9538"
                                 y3="0.9613"
                                 z3="1.9382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.2687"
                                 y3="1.9244"
                                 z3="0.5428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5982"
                                 y3="0.0122"
                                 z3="1.9094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.8003"
                                 y3="-0.0760"
                                 z3="2.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1626"
                                 y3="0.2439"
                                 z3="-1.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.4104"
                                 y3="-1.0329"
                                 z3="0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.0402"
                                 y3="-0.8002"
                                 z3="-1.9182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.8028"
                                 y3="-1.2351"
                                 z3="-0.7278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.0641"
                                 y3="-0.2807"
                                 z3="1.5337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.3136"
                                 y3="-1.0828"
                                 z3="-0.0312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.8699"
                                 y3="-1.4897"
                                 z3="1.8340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.7236"
                                 y3="-1.5022"
                                 z3="0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.2216"
                                 y3="2.7759"
                                 z3="-2.4001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.6022"
                                 y3="1.9021"
                                 z3="-1.3592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.1485"
                                 y3="2.0483"
                                 z3="0.9471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.8191"
                                 y3="-4.1199"
                                 z3="-1.7033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.1253"
                                 y3="2.0977"
                                 z3="0.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.2974"
                                 y3="-4.3066"
                                 z3="0.6084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.1785999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.752661 0.000000 6.237879 8.674072 0.000000 6.153635 7.585798 6.094303 0.000000 8.130033 5.434959 13.412922 11.351943 0.000000 8.232486 6.688001 11.762620 7.907983 5.572931 0.000000 5.818780 7.751372 2.268777 6.008884 11.924791 10.239613 0.000000 6.477997 7.874591 5.185998 2.268938 11.387529 7.866327 4.512125 0.000000 6.249680 3.523821 11.970204 9.887740 2.268773 5.662324 10.764323 10.213582 0.000000 6.902805 5.464906 11.057233 6.844474 5.609863 2.268869 9.885315 7.386783 4.837574 0.000000 4.056515 5.924901 3.621467 3.621551 10.269544 8.190588 2.830482 2.830461 8.873196 7.447156 0.000000 5.526066 3.433472 10.254229 7.764211 3.626637 3.454875 8.825509 7.781922 2.833460 3.005620 6.872225 0.000000 2.846160 4.898859 3.889248 4.753803 9.588306 8.351815 3.105848 4.256967 8.097753 7.502966 1.462415 6.436245 0.000000 4.898919 2.846076 9.557782 7.994017 3.902241 4.627703 8.041875 7.758498 3.110659 4.358579 6.424503 1.446334 5.775766 0.000000 2.390840 3.652090 5.346395 5.192641 8.093348 7.130182 4.199799 4.770839 6.671087 6.338096 2.437532 4.976205 1.503516 4.272445 0.000000 3.659958 2.390892 8.080295 6.845776 5.349740 5.254117 6.644144 6.559848 4.199362 4.716994 4.980035 2.421439 4.282657 1.493303 2.779234 0.000000 1.363987 2.387439 6.321898 5.874136 7.340637 7.129444 5.430584 5.881089 5.682884 6.057104 3.609970 4.492268 2.511452 3.789986 1.389536 2.415819 0.000000 2.387280 1.363854 7.640259 6.669319 5.946542 6.257549 6.540610 6.689348 4.335493 5.261343 4.741579 3.268372 3.789869 2.511671 2.406852 1.394909 1.394726 0.000000 3.662460 4.153596 5.949287 5.413134 7.676435 6.277152 4.351284 4.582287 6.593286 5.902087 2.866751 4.476954 2.491583 3.776808 1.389870 2.415880 2.415948 2.789744 0.000000 4.153687 3.662419 7.334930 6.266973 6.356412 5.265784 5.676406 5.581739 5.474771 5.081970 4.203380 3.247197 3.776735 2.491688 2.407035 1.394948 2.789703 2.416138 1.394751 0.000000 4.980134 7.175753 2.394511 3.874859 11.707732 9.561499 2.407227 3.061709 10.260729 8.791932 1.462457 8.328345 2.402671 7.859986 3.737607 6.398986 4.818264 6.061383 4.254953 5.623952 0.000000 4.132991 5.763055 4.761101 2.394499 9.968499 7.460733 4.249247 2.407153 8.484097 6.486606 1.462471 6.440055 2.402584 6.295193 2.860953 4.950100 3.719346 4.691410 3.262964 4.338429 2.402637 0.000000 6.822397 4.440306 11.694181 9.110110 2.394442 3.460385 10.208224 9.143832 2.407143 3.423113 8.330762 1.468223 7.877829 2.402656 6.401792 3.731701 5.855657 4.549333 5.860197 4.555102 9.789161 7.891310 0.000000 5.993549 4.443762 9.940456 6.976289 4.763526 2.394471 8.430579 6.850959 4.252632 2.407151 6.427164 1.468118 6.301104 2.402637 4.949261 2.862636 4.838077 3.900451 4.191128 3.061190 7.873747 5.898406 2.402644 0.000000 5.570654 7.787190 1.353274 5.340166 12.288619 10.484198 1.224872 4.178579 10.944994 9.893540 2.475136 9.075251 2.908274 8.401399 4.273954 6.941838 5.404963 6.649524 4.707140 6.095852 1.507132 3.763083 10.508138 8.691480 0.000000 5.623896 7.101175 5.209172 1.353385 10.901323 7.646726 4.788260 1.224909 9.541729 6.830131 2.475147 7.289191 3.763469 7.322677 4.251212 6.089784 5.170736 6.022039 4.341713 5.327060 2.883786 1.507034 8.684742 6.493115 4.269822 0.000000 6.934489 4.266440 12.302169 10.083274 1.353278 4.909838 10.914925 10.230333 1.224888 4.559992 9.099607 2.479907 8.438324 2.915987 6.957617 4.273754 6.163106 4.779359 6.631209 5.369474 10.532945 8.726659 1.507020 3.765557 11.193405 9.676828 0.000000 6.993314 5.467421 10.901527 7.113155 5.192936 1.353324 9.512716 7.272604 4.776823 1.224917 7.299779 2.479777 7.348796 3.758139 6.103033 4.252361 5.964203 5.093262 5.430264 4.455983 8.694675 6.520524 2.872365 1.507025 9.668332 6.879888 4.256154 0.000000 2.404347 4.895671 3.923296 4.826742 9.944990 8.933904 3.756632 4.780294 8.263689 7.835103 2.105398 6.876011 1.097236 6.274204 2.161686 4.802533 2.626193 4.013968 3.403856 4.560883 2.644633 2.680095 8.309952 6.869016 3.261131 4.078866 8.747854 7.834928 0.000000 3.372131 5.376948 3.495333 5.682297 9.977957 9.043270 2.493021 4.892321 8.593304 8.357892 2.134576 7.010391 1.095920 6.164613 2.090294 4.701779 3.067677 4.277580 2.853381 4.126623 2.683269 3.375282 8.407150 6.934480 2.568721 4.600823 8.908887 8.097920 1.758096 0.000000 5.694047 3.826306 9.829933 8.526071 3.986157 4.659779 8.120554 8.020903 3.797732 4.907906 6.790095 2.102366 6.206606 1.100611 4.735585 2.121523 4.496275 3.347713 3.976868 2.608771 8.212890 6.799170 2.677721 2.669973 8.626419 7.743924 3.311731 4.073503 6.842511 6.466049 0.000000 4.932583 2.529881 10.011869 8.787106 3.467041 5.491437 8.582821 8.641055 2.517881 5.081264 7.064749 2.137023 6.230858 1.095616 4.751264 2.121218 4.020618 2.660845 4.482302 3.317519 8.458305 7.000531 2.664967 3.384738 8.931044 8.139310 2.560477 4.607916 6.614709 6.545291 1.724490 0.000000 4.555629 5.239691 5.559414 5.285762 8.487509 6.604283 3.737698 4.023816 7.559987 6.469798 2.654687 5.272384 2.715887 4.630070 2.168541 3.390690 3.409695 3.875861 1.086508 2.139136 3.910990 3.263767 6.610462 4.755453 4.239187 4.067148 7.498053 5.919287 3.771242 2.914386 4.649981 5.404704 0.000000 5.240253 4.553687 7.943211 6.736738 6.296866 4.818556 6.100152 5.827980 5.792057 5.110222 4.855490 3.345703 4.632777 2.712118 3.384833 2.167236 3.876288 3.408779 2.142008 1.086909 6.240781 4.995064 4.464953 2.880054 6.648847 5.762638 5.453986 4.266877 5.507533 4.902487 2.423906 3.650475 2.438512 0.000000 4.768354 7.196720 2.462984 3.930201 12.019610 10.072813 3.222068 3.728098 10.410299 9.075078 2.111172 8.684991 2.668203 8.251701 4.070308 6.777442 4.903571 6.226417 4.863374 6.194797 1.098206 2.669154 10.152756 8.341676 2.124276 3.256855 10.799185 9.109826 2.435677 3.049161 8.722464 8.767043 4.719208 6.929296 0.000000 5.937408 8.013793 2.811416 3.488499 12.329451 9.706794 2.887720 2.435021 10.948317 9.025793 2.139127 8.850156 3.377425 8.496879 4.569297 7.082157 5.699048 6.867246 4.878080 6.202796 1.094316 2.686943 10.298615 8.234464 2.075473 2.545120 11.152838 8.933098 3.666505 3.694714 8.808916 9.183709 4.379049 6.696979 1.769504 0.000000 3.817887 5.714372 4.852834 2.459302 10.255329 8.031139 4.795257 3.218218 8.582654 6.779150 2.110093 6.814631 2.651125 6.706006 3.234545 5.361567 3.765313 4.831097 3.978664 4.999126 2.683546 1.098424 8.258031 6.432450 4.096307 2.120649 8.965874 6.983800 2.456824 3.674002 7.341848 7.299465 4.170117 5.780102 2.479389 3.073764 0.000000 3.924289 5.052581 5.697305 2.807427 8.953400 6.405290 4.891120 2.889272 7.524292 5.426583 2.143750 5.390595 2.710543 5.348774 2.545895 4.091397 3.263720 3.973197 2.724903 3.543824 3.379645 1.094838 6.830564 4.819690 4.607248 2.074579 7.712420 5.436056 3.104298 3.717052 5.878518 6.108762 2.924456 4.187301 3.698041 3.690850 1.771256 0.000000 7.462505 5.159885 11.979466 9.611620 2.466782 3.458079 10.333179 9.407666 3.225565 4.068573 8.668502 2.116708 8.255452 2.678133 6.774329 4.071396 6.386101 5.104618 6.045559 4.671480 10.129266 8.342454 1.097821 2.669148 10.749444 9.081154 2.127718 3.243272 8.801495 8.692078 2.481844 3.011280 6.679310 4.344267 10.592288 10.609295 8.824124 7.292433 0.000000 7.443274 5.133331 12.306923 9.192182 2.824141 2.990167 10.886440 9.393626 2.884125 2.864610 8.838037 2.132675 8.501756 3.366423 7.070133 4.548258 6.531997 5.286718 6.546903 5.305037 10.286332 8.237041 1.095623 2.666671 11.117862 8.906333 2.079157 2.508770 8.893924 9.123861 3.691279 3.681622 7.262089 5.196923 10.621616 10.724263 8.568933 7.152034 1.776099 0.000000 6.641674 5.137084 10.149238 7.505668 4.897163 2.411199 8.451465 7.065234 4.827088 3.265848 6.731926 2.130538 6.652604 2.660697 5.314403 3.221848 5.386542 4.476349 4.322084 3.114776 8.165024 6.367916 2.721734 1.097943 8.853164 6.888545 4.134947 2.131264 7.351169 7.162896 2.454648 3.671828 4.714372 2.556997 8.750960 8.487904 7.034465 5.334957 2.523168 3.101001 0.000000 5.329006 4.265926 8.949307 5.919055 5.702296 3.024827 7.513475 5.790854 4.885804 2.648644 5.393482 2.143250 5.371836 2.732003 4.112378 2.577680 4.163634 3.488573 3.384173 2.507136 6.827718 4.816167 3.375929 1.094339 7.706022 5.404172 4.606268 2.047548 5.948891 6.072406 3.114455 3.759321 3.919487 2.517233 7.294993 7.164074 5.380739 3.738031 3.708770 3.650808 1.771824 0.000000 0.972927 2.226657 7.174258 6.832991 7.656030 8.271326 6.770457 7.307243 5.662645 6.830101 4.992407 5.366600 3.808791 4.787856 3.185073 3.771433 1.909273 2.382644 4.325080 4.554018 5.937339 4.946415 6.545954 6.041864 6.538790 6.407178 6.472226 6.992202 3.359506 4.303123 5.674221 4.644126 5.301401 5.625829 5.685584 6.878351 4.578780 4.624381 7.263347 7.151202 6.758722 5.513457 0.000000 3.662328 0.970743 9.489845 7.939517 4.550861 6.058923 8.467621 8.262702 2.589383 4.860221 6.554543 2.743714 5.650304 2.400332 4.312461 2.456815 3.168021 1.928118 4.581728 3.830674 7.871615 6.272350 3.585322 3.934431 8.541405 7.510260 3.340093 4.862971 5.719654 6.170034 3.446966 2.015521 5.647905 4.565826 7.942024 8.644767 6.281050 5.444696 4.381146 4.245574 4.666101 3.969244 3.133823 0.000000 6.807028 9.189076 0.981040 7.023926 13.854518 12.385844 2.394039 5.958562 12.482854 11.780355 4.368091 10.802957 4.499050 10.009390 5.889043 8.554490 6.868367 8.153556 6.423831 7.782785 3.262791 5.612306 12.218067 10.522187 1.946148 6.079613 12.795188 11.556585 4.602059 3.897570 10.208835 10.425779 5.989788 8.344900 3.420836 3.655825 5.762120 6.493267 12.446523 12.886613 10.661725 9.567424 7.727554 10.020806 0.000000 7.127532 8.497914 6.584594 0.980979 12.039686 8.233143 6.520590 2.394103 10.661291 7.303649 4.368090 8.443447 5.606391 8.739676 6.063923 7.643659 6.806124 7.561606 6.161622 6.987013 4.476089 3.262668 9.745603 7.541031 5.870725 1.946132 10.793491 7.562047 5.733221 6.478734 9.216902 9.582037 5.921001 7.351428 4.596418 3.879282 3.416618 3.652278 10.204355 9.768629 8.010815 6.507979 7.808943 8.809993 7.493745 0.000000 8.379137 5.637828 13.870137 12.002604 0.980982 6.510494 12.450639 12.102971 2.393984 6.380022 10.829787 4.372780 10.049668 4.513328 8.573782 5.894277 7.711146 6.323922 8.272522 6.997509 12.245183 10.559152 3.262647 5.615396 12.795795 11.566094 1.946098 6.063026 10.335540 10.408215 4.666326 3.877250 9.134016 7.027536 12.500875 12.921660 10.777244 9.573272 3.424987 3.666550 5.805571 6.498294 7.817145 4.782693 14.294339 12.727743 0.000000 8.910746 7.387498 12.434496 8.187727 6.105042 0.980893 10.991624 8.312560 6.201991 2.394026 8.841090 4.234351 9.072917 5.499576 7.901329 6.115495 7.873787 7.030105 7.108353 6.160535 10.174798 7.997231 4.124803 3.262576 11.174205 8.070239 5.482289 1.946042 9.605000 9.820152 5.596820 6.315686 7.423122 5.755650 10.647932 10.261523 8.515804 6.959309 4.201414 3.440151 3.387444 3.808521 8.923802 6.730015 13.096110 8.441350 7.013793 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2855760 0.0799290 0.0694138</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.317242">
                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 x3="-6.913815"
                                 y3="1.38276"
                                 z3="0.652772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="-3.088277"
                                 y3="-3.619718"
                                 z3="-1.030144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 x3="3.06656"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="-4.866803"
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                           <atom elementType="O"
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                                 z3="-0.803161">
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                                 y3="0.638832"
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                           <atom elementType="C"
                                 id="a23"
                                 x3="4.993756"
                                 y3="0.124106"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="3.123188"
                                 y3="-1.520135"
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                                 id="a25"
                                 x3="-5.537175"
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                                 x3="5.42713"
                                 y3="1.270674"
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                                 id="a28"
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                                 id="a45"
                                 x3="-7.21657"
                                 y3="1.939999"
                                 z3="1.419933">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.434492"
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                                 z3="-0.483405">
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                                 id="a48"
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                                 z3="-1.244824">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.1785999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.784102 10.579213 9.056091 0.000000 5.691102 7.137664 5.163786 1.404586 11.261988 6.855301 4.779446 1.248741 9.502817 8.285665 2.507052 7.743986 3.807706 7.458482 4.258660 6.181095 5.201037 6.087513 4.377029 5.380880 3.081901 1.522534 9.188389 7.000708 4.255139 0.000000 6.266944 3.648006 12.359096 9.872899 1.385340 5.410051 10.444634 10.738804 1.254038 3.573384 9.157989 2.454947 8.246641 3.183874 6.813668 4.279256 5.756496 4.379019 6.736061 5.617930 10.558701 9.043011 1.524826 3.698090 10.994029 9.899212 0.000000 6.011656 4.330019 11.250642 6.898688 4.999746 1.399475 9.621540 8.269307 4.350751 1.249191 7.643733 2.493228 7.328882 3.806417 6.054404 4.204501 5.370224 4.408448 5.892256 5.035893 9.097045 6.970540 3.079229 1.524229 9.892266 7.368953 4.014475 0.000000 2.419641 4.815289 4.816506 5.032877 9.712489 7.727821 4.094899 4.953064 7.522532 7.986821 2.169785 6.956143 1.113219 6.376861 2.165307 4.884942 2.632698 4.055663 3.462808 4.621758 2.935153 2.718174 8.278044 7.002373 3.787032 4.213010 8.361992 7.494192 0.000000 3.531425 5.443948 3.799231 5.726518 10.062741 8.474269 2.547100 4.934865 7.987695 8.811138 2.097981 7.234552 1.105003 6.324971 2.145489 4.841368 3.175169 4.410297 2.910769 4.206427 2.557172 3.378057 8.556344 7.382706 2.636716 4.592574 8.734992 8.185965 1.788760 0.000000 5.853449 4.120584 9.773698 7.934121 4.944358 5.138568 7.616954 8.124501 4.228124 4.969505 6.933604 2.167356 6.363117 1.115819 4.871171 2.158274 4.622481 3.456384 4.031113 2.624969 8.255803 7.088010 2.950768 2.799533 8.383090 7.641642 3.911645 4.280429 6.977080 6.707467 0.000000 5.169024 3.032778 10.115951 8.646045 3.868772 5.722189 8.031382 8.964504 2.765287 4.847374 7.264342 2.096780 6.363330 1.108012 4.877478 2.166357 4.203122 2.864829 4.482648 3.274218 8.583203 7.484704 2.554647 3.400497 8.750092 8.332845 2.771907 4.565115 6.761065 6.654580 1.784704 0.000000 4.599263 5.300297 5.112124 5.049291 9.051961 6.871287 3.069493 4.184142 7.388274 7.624094 2.726443 5.728707 2.728861 4.748926 2.159219 3.465404 3.409526 3.914649 1.094443 2.188626 3.753706 3.501873 7.102172 5.614969 3.724341 4.046896 7.742233 6.707532 3.795515 2.897997 4.726772 5.394926 0.000000 5.303614 4.672444 7.604601 6.409304 7.125766 5.745379 5.437042 6.103892 5.919848 6.260045 5.028612 3.867006 4.729116 2.756716 3.449405 2.173999 3.902034 3.424029 2.173936 1.096878 6.229397 5.393319 5.070655 3.914703 6.229579 5.829419 5.938208 5.322979 5.591791 4.992151 2.350466 3.506712 2.526499 0.000000 5.221179 7.534839 2.547012 4.929499 12.330045 9.559517 3.220252 3.932818 10.216279 10.299198 2.178573 9.276118 2.763791 8.606786 4.244380 7.093919 5.236610 6.593897 4.976149 6.369829 1.118578 2.970562 10.681565 9.085290 2.143006 3.772696 10.960258 9.623915 2.805672 2.780504 8.967999 9.111262 4.646885 7.068770 0.000000 6.096407 8.075801 2.623380 3.931497 12.605789 9.146735 3.127109 2.349325 10.653293 10.257438 2.105686 9.254828 3.420780 8.622646 4.585387 7.177260 5.779028 6.969519 4.884320 6.227002 1.104454 2.593553 10.706786 8.835165 2.113041 2.636029 11.225618 9.414759 3.849527 3.623148 8.807047 9.294036 4.288451 6.718236 1.785578 0.000000 4.294778 6.276774 5.139053 2.627747 10.875858 7.140995 4.983932 3.159881 8.865356 8.070890 2.179884 7.697633 2.907236 7.456227 3.699228 6.055103 4.314208 5.480142 4.495139 5.605621 2.802043 1.120975 9.104892 7.209068 4.283161 2.137173 9.501372 7.412476 2.732650 3.824256 7.924082 8.156636 4.528379 6.380729 2.885883 2.891918 0.000000 3.659026 5.049683 5.743447 2.551795 9.382691 5.682508 4.833144 3.204683 7.497092 6.650260 2.093474 6.041597 2.551802 5.796600 2.570416 4.453507 3.190564 4.094892 3.089150 3.998049 3.398776 1.105362 7.475568 5.517302 4.560954 2.128748 8.005092 5.877767 2.798300 3.605365 6.211094 6.581522 3.304993 4.747821 3.891961 3.645881 1.773138 0.000000 7.229875 4.791415 12.350986 9.772547 2.598778 5.139923 10.270314 10.431667 3.206158 4.035856 9.252044 2.174500 8.565017 2.711655 7.047708 4.195830 6.344056 4.935292 6.535502 5.193445 10.654463 9.171855 1.115664 3.132029 10.952335 9.770652 2.147560 3.944119 8.937769 9.019104 2.792747 2.638095 7.368872 5.108658 11.252600 11.213511 9.835105 8.154726 0.000000 7.066238 4.655481 12.668668 9.261512 2.647067 3.912586 10.762417 10.301098 3.122919 2.437861 9.280232 2.116111 8.672074 3.420472 7.213605 4.606534 6.370437 5.029839 6.910712 5.710601 10.734812 8.933489 1.103637 2.571359 11.270467 9.497201 2.115481 2.662488 8.895699 9.309461 3.803608 3.634300 7.803595 5.816036 11.268432 11.221125 9.462102 7.849491 1.780945 0.000000 6.666896 4.951580 10.920364 7.180501 5.216346 2.623956 9.040010 8.042337 4.883279 3.158973 7.591393 2.178111 7.368725 2.983972 5.977344 3.705516 5.634844 4.569116 5.327998 4.191311 9.011006 7.176122 2.849365 1.118701 9.529958 7.405430 4.282236 2.139492 7.831229 8.062210 2.876864 3.906431 5.975710 4.042828 9.730166 9.310200 7.892547 6.163320 3.145473 2.789616 0.000000 5.022366 3.734429 9.397980 5.779862 5.700584 2.571181 7.633377 6.668806 4.605241 3.201649 5.942319 2.090979 5.682612 2.567849 4.337321 2.526140 4.000790 3.141441 3.892266 3.002931 7.388558 5.508467 3.412170 1.105404 8.012700 5.914859 4.469824 2.135708 6.089763 6.450371 2.869843 3.612935 4.641132 3.255439 8.042666 7.738968 6.186565 4.464925 4.012058 3.639050 1.773787 0.000000 0.998136 2.016163 8.122541 6.767170 6.844546 6.400086 6.912620 7.487029 4.551881 5.699819 5.097566 4.971858 3.896499 4.797332 3.241266 3.784807 1.939892 2.373052 4.367055 4.572154 6.241293 5.098770 5.956363 5.451593 6.974956 6.488486 5.593310 5.676607 3.408204 4.481948 5.790795 4.878855 5.336786 5.647470 6.204639 7.066770 5.111990 4.395010 6.792238 6.536779 6.516797 4.988249 0.000000 3.628347 1.009734 10.054603 7.968364 3.947895 5.126396 8.333850 8.767945 1.748288 3.789215 6.844856 2.492822 5.813930 2.672587 4.500449 2.703430 3.264871 2.054479 4.814673 4.098987 8.202589 6.785354 3.099656 3.522277 8.734999 7.856286 2.641458 3.928277 5.798474 6.345848 3.786601 2.534332 5.903139 4.848224 8.485014 8.938153 7.140867 5.811078 3.936356 3.788500 4.527685 3.638651 2.972800 0.000000 7.735157 9.657846 0.995345 7.345484 14.054111 11.820752 2.395936 5.404725 12.114710 12.645387 4.442615 10.994205 4.953131 9.964578 6.101399 8.575057 7.362892 8.502378 6.194012 7.494653 3.264550 5.672136 12.355576 10.923695 1.969846 5.964620 12.741599 11.821742 5.519025 4.266749 10.012677 10.376232 5.417342 7.820103 3.484235 3.516908 6.055646 6.511641 12.653684 13.097756 11.348661 9.894977 8.711412 10.511857 0.000000 7.082280 8.204390 6.920775 0.995581 11.876810 6.563059 6.651114 2.393141 10.323709 8.361365 4.456945 8.348006 5.661473 8.351628 5.886684 7.286684 6.617119 7.279622 5.884262 6.603594 4.984428 3.264834 9.715555 7.318434 6.136552 1.969208 10.572079 7.415173 5.959153 6.520947 8.480208 9.335598 5.626645 6.916601 5.582665 4.352896 3.531364 3.483163 10.326322 9.812544 7.577193 6.328631 7.734572 8.794707 7.711733 0.000000 7.672316 5.113304 14.027644 11.738020 0.995749 7.084269 12.129510 12.643550 2.399173 4.993391 10.920241 4.414246 9.896742 5.027634 8.521342 6.106724 7.370597 6.063672 8.540721 7.456378 12.286552 10.843134 3.284504 5.601989 12.692908 11.775077 1.965510 5.707127 9.914504 10.316443 5.678184 4.383012 9.560673 7.772858 12.606548 13.011544 11.225491 9.819196 3.535052 3.544604 6.103298 6.420052 6.874082 4.145756 14.385572 12.461669 0.000000 7.040579 5.865274 11.847243 6.530103 6.713279 0.995546 10.478926 8.282501 6.140846 2.406963 8.196264 4.446423 8.156655 5.671161 7.111121 5.830238 6.563918 5.905275 7.036369 6.427419 9.575466 7.217721 4.982040 3.268250 10.564003 7.346475 5.854882 1.970470 8.239312 9.137288 6.057229 6.499007 7.713457 6.705779 10.074913 9.700941 7.513910 6.202995 5.795133 4.362970 3.534581 3.499363 6.787880 5.630473 12.514615 6.893786 7.373226 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3028976 0.0774397 0.0687547</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= 300 300 300 300 300 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 112276 LenC2= 17042 LenP2D= 51644.</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= 320 RedAO= T EigKep= 3.28D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 297 297 298 299 299 MxSgAt= 48 MxSgA2= 48.</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">-1480.97996647788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.74186529949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238101178388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.36448829623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622622996743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.37444500286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009956706625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.61075013424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236305131380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62402207985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013271945612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62491754858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000895468730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62514635171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228803124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62517799848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031646769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519080433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012805853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519337915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002574818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519229216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001086990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519639637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004104219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519659293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519659759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519659783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.62519659782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1481.62519660</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.477205504013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.880777099155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.218540353667e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      329686 IEndB=      329686 NGot=   402653184 MDV=   402442859</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402442859 LenY=   402340018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.42707163e+00 -2.92141970e-01 1.24053380e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021176293 0.008535222 -0.015386321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410222 0.021756972 -0.027912064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023139037 0.003244888 -0.025938918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007512812 -0.002961874 -0.033113202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018789028 -0.006894164 0.023020647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008763110 -0.008923572 0.032227812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008395363 0.012591727 0.039485329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016729743 -0.022061872 0.034407080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011880720 0.027266760 -0.035193157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412127 -0.012245845 -0.040287311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005324977 -0.010389040 0.015934989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015017682 -0.011498211 -0.021788246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008843401 0.007280675 -0.001542253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011909164 0.015986838 0.012622479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020398093 -0.000225918 -0.004971860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981261 -0.001036005 0.012486773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328076 -0.001875201 0.007689321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002630852 -0.015273669 0.021260281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006919931 -0.005618134 0.016344376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008522519 -0.001738107 0.007234004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006176280 0.003543802 -0.005367172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387143 -0.004774764 -0.010172052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003843750 0.000085651 0.005609885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129799 -0.010765522 0.002713391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020658619 -0.013530906 -0.006738338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866826 0.024255436 0.006310405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015982126 -0.015932433 0.006406271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004149264 0.023815269 0.001578454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612314 0.006343181 -0.011632418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008785687 -0.001429853 0.005721617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351632 -0.001832316 0.014016802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008414740 0.000772453 -0.007771893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008210673 -0.001407239 -0.001596831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501334 -0.001196022 0.004480786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007183303 0.002820186 -0.012273066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997644 -0.008969841 0.000443754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646741 0.001078289 -0.013933374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007156077 0.007015342 0.003107669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006941877 -0.002423252 0.011246508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529621 -0.007959008 -0.001911451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256807 -0.000647600 0.011725414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006445860 0.009541593 -0.000670230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012375702 0.007766483 -0.012548861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021021683 -0.005278434 -0.005449449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004064692 0.005507906 0.009298719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313931 -0.010647231 0.003844504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005129770 0.008715957 -0.006598374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923652 -0.010388598 -0.006420427</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040287311</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012941573</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">-1481.68636749206</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639939904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031906977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639818317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001215871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639972348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001540315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639977934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639980408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639980443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639980455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68639980458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1481.68639980</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">1.475151830307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.838149097144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199069353353e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      329686 IEndB=      329686 NGot=   402653184 MDV=   402442859</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402442859 LenY=   402340018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="320">-18.840739 -18.825092 -18.813171 -18.807041 -18.800356 -18.784068 -18.773650 -18.772191 -18.772067 -18.765588 -14.021793 -13.999908 -10.067541 -10.053955 -10.041618 -10.034969 -9.965317 -9.959043 -9.955764 -9.950792 -9.944731 -9.942817 -9.938278 -9.917872 -9.909920 -9.902223 -9.894373 -9.885831 -1.050332 -1.032708 -1.020310 -1.013655 -0.970627 -0.965466 -0.953399 -0.940754 -0.935306 -0.934442 -0.873494 -0.852811 -0.769020 -0.722337 -0.714733 -0.698913 -0.683911 -0.657882 -0.653403 -0.624643 -0.589714 -0.587399 -0.561978 -0.559741 -0.538112 -0.531336 -0.515025 -0.484674 -0.482672 -0.474280 -0.473306 -0.461864 -0.457791 -0.453559 -0.448224 -0.440251 -0.429651 -0.428375 -0.424009 -0.422167 -0.414069 -0.409756 -0.405811 -0.402385 -0.396303 -0.388897 -0.382539 -0.379525 -0.371699 -0.364411 -0.361123 -0.356740 -0.352752 -0.348635 -0.346830 -0.340755 -0.336006 -0.331073 -0.328269 -0.325040 -0.314835 -0.306886 -0.294386 -0.291960 -0.290683 -0.286151 -0.279647 -0.273980 -0.271440 -0.266493 -0.250163 -0.238013 -0.230563 -0.199833 -0.193192 -0.173065 -0.169177 -0.079133 -0.065521 -0.054254 -0.046805 -0.028545 -0.012841 0.013637 0.024954 0.034365 0.040738 0.047171 0.066656 0.078176 0.088104 0.093497 0.095738 0.104812 0.109202 0.113337 0.120402 0.122270 0.123789 0.125552 0.128807 0.132511 0.143733 0.146580 0.150088 0.150987 0.155939 0.160267 0.163337 0.168079 0.175941 0.179391 0.183038 0.185459 0.187227 0.200918 0.202885 0.204134 0.212732 0.220274 0.225845 0.232207 0.242083 0.243932 0.249265 0.253467 0.257096 0.269690 0.276193 0.287853 0.290888 0.298430 0.304829 0.312809 0.323195 0.326788 0.328571 0.330935 0.337388 0.346531 0.351536 0.354515 0.358475 0.363338 0.364500 0.368951 0.378888 0.381583 0.383711 0.388963 0.395586 0.404273 0.408550 0.412588 0.421066 0.431440 0.436811 0.441105 0.445835 0.447231 0.456629 0.463556 0.469817 0.474928 0.482861 0.489557 0.495911 0.498268 0.508996 0.529304 0.530929 0.543799 0.548881 0.561327 0.574021 0.582704 0.595118 0.596907 0.602724 0.605870 0.611704 0.614058 0.618243 0.631311 0.639376 0.642304 0.643542 0.650627 0.654208 0.674456 0.689550 0.703275 0.710833 0.731827 0.740942 0.752080 0.759502 0.761147 0.762380 0.781319 0.788497 0.802754 0.805599 0.817847 0.824197 0.833476 0.837710 0.845545 0.856647 0.859239 0.865985 0.872522 0.874052 0.887921 0.896302 0.905781 0.908889 0.929957 0.932891 0.943653 0.952430 0.958837 0.968109 0.974675 0.986370 1.009879 1.021722 1.025325 1.031754 1.038006 1.053495 1.061279 1.091116 1.101680 1.113810 1.118294 1.141672 1.152474 1.157414 1.176880 1.186249 1.211544 1.232544 1.237477 1.246009 1.277590 1.309654 1.348811 1.363583 1.393381 1.434298 1.480085 1.501384 1.534924 1.549413 1.561296 1.579564 1.592069 1.672770 1.679213 1.690074 1.716490 1.763025 1.813794 22.336342 22.355783 22.370890 22.380888 22.397876 22.542774 22.567232 22.593755 22.596185 22.603949 22.626134 22.635749 22.673996 22.698829 22.745739 22.813221 31.504886 31.534521 41.424110 41.438263 41.447690 41.452972 41.498510 41.514627 41.520411 41.538052 41.546061 41.576569</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">29.115878 29.116078 29.116188 29.116221 29.116813 29.117095 29.116949 29.117101 29.116559 29.116995 22.049279 22.049144 15.957633 15.957574 15.957584 15.957640 15.956322 15.956464 15.954509 15.953862 15.957371 15.956219 15.956085 15.956985 15.954292 15.954017 15.954787 15.954241 2.516516 2.511251 2.509423 2.510951 2.710496 2.585182 2.849361 2.853191 2.706749 2.855546 1.803517 1.784646 1.581312 1.584113 1.580352 1.585694 1.596554 1.795841 1.761352 1.727581 1.763052 1.881205 1.800967 1.802133 1.692686 1.668013 1.798884 1.467493 1.513564 1.485606 1.772351 1.404116 1.552382 1.462322 1.581172 1.621971 1.843474 1.852138 1.719632 1.801829 1.971042 1.771537 1.756100 1.970808 1.459066 1.683445 1.564523 1.573807 1.422941 1.840066 1.794526 1.712238 1.601877 1.653806 2.020528 1.805713 1.825723 2.084212 1.665761 1.613120 1.827276 2.398269 1.948542 2.269763 2.144678 2.000850 2.390633 2.179225 1.640243 2.388002 2.437929 2.437868 2.442796 1.529915 1.737388 1.807995 1.749201 2.266987 2.272471 2.247819 2.270074 1.672899 1.626835 1.614363 1.598343 1.617193 1.584567 1.713550 1.661611 1.452337 1.283242 1.301566 1.789204 1.821355 1.308557 1.663954 1.959604 1.565856 1.606210 2.099504 1.823187 1.964241 1.996164 1.480191 2.192825 1.797127 1.836421 1.359732 1.561620 1.590124 1.515014 1.555190 1.553511 1.823247 2.029816 1.700755 1.906063 1.698814 1.636592 1.555851 2.147681 1.694798 1.423206 1.721758 1.645843 1.458894 1.413067 1.666974 1.410984 1.725095 1.855902 1.627005 1.569218 1.736860 1.677231 1.919511 2.101057 1.841862 2.215931 1.844201 2.053443 2.154592 1.986334 2.184903 1.950761 1.722795 2.001259 1.717890 2.000773 2.022982 2.090443 2.159309 2.092743 2.110346 2.261801 2.149269 2.015466 2.123616 2.113237 2.344048 2.629864 2.386958 1.989155 2.430103 2.751959 3.073678 2.455958 2.586263 2.269403 2.067355 2.375098 2.051200 2.089063 2.255086 2.193124 2.616135 2.323171 2.552076 2.517507 2.484193 2.456284 2.553423 2.449484 2.250705 2.799352 2.479566 2.740452 2.623844 2.695755 2.516765 2.342244 2.404585 2.586327 2.614972 2.832572 2.678735 2.639069 2.794704 2.760502 2.665015 2.601358 2.596165 2.645785 2.580953 2.630821 2.742650 2.820185 2.741763 2.858489 2.731974 2.830616 2.780726 2.800618 2.833263 2.599661 2.812540 2.782554 2.829582 2.933055 2.835503 2.755852 2.821305 2.868436 2.654058 2.901130 2.908107 2.704965 2.863068 2.810396 2.820746 2.787273 2.864348 2.790811 2.895321 2.811405 2.889245 2.732103 2.714848 2.841115 2.912337 2.893380 2.957904 3.081617 2.847867 2.796737 2.839737 3.093864 2.836909 2.862367 3.001669 3.154484 2.978153 3.876826 4.000941 4.766739 4.692540 4.769704 4.674970 5.135952 5.151798 5.129382 5.199686 5.116774 5.259026 57.405264 57.404993 57.404495 57.404969 57.403286 57.383922 57.386207 57.405489 57.410488 57.394141 57.394791 57.404911 57.397041 57.389884 57.400078 57.385160 80.072461 80.072434 105.854543 105.854337 105.855083 105.854823 105.842925 105.842904 105.843050 105.841593 105.844910 105.841092</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.475151830307D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15972.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 15:37:44 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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.424574 -0.453002 -0.395447 -0.391547 -0.386741 -0.393045 -0.208008 -0.209028 -0.222165 -0.195367 -0.058500 -0.033872 -0.533177 -0.683705 0.339108 0.393393 -0.073867 -0.068618 -0.377755 -0.421025 -0.434384 -0.410986 -0.421998 -0.387527 0.150147 0.128059 0.158560 0.107487 0.245205 0.258554 0.240712 0.262069 0.295271 0.252058 0.214993 0.280537 0.226593 0.278061 0.228516 0.275606 0.212474 0.281658 0.387041 0.420886 0.384940 0.384904 0.391302 0.386206</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="100">-18.78407 -18.77365 -18.77219 -18.77207 -18.76559 -14.02179 -13.99991 -10.06754 -10.05396 -10.04162 -10.03497 -9.96532 -9.95904 -9.95576 -9.95079 -9.94473 -9.94282 -9.93828 -9.91787 -9.90992 -9.90222 -9.89437 -9.88583 -1.05033 -1.03271 -1.02031 -1.01365 -0.97063 -0.96547 -0.95340 -0.94075 -0.93531 -0.93444 -0.87349 -0.85281 -0.76902 -0.72234 -0.71473 -0.69891 -0.68391 -0.65788 -0.65340 -0.62464 -0.58971 -0.58740 -0.56198 -0.55974 -0.53811 -0.53134 -0.51502 -0.48467 -0.48267 -0.47428 -0.47331 -0.46186 -0.45779 -0.45356 -0.44822 -0.44025 -0.42965 -0.42838 -0.42401 -0.42217 -0.41407 -0.40976 -0.40581 -0.40238 -0.39630 -0.38890 -0.38254 -0.37952 -0.37170 -0.36441 -0.36112 -0.35674 -0.35275 -0.34864 -0.34683 -0.34075 -0.33601 -0.33107 -0.32827 -0.32504 -0.31484 -0.30689 -0.29439 -0.29196 -0.29068 -0.28615 -0.27965 -0.27398 -0.27144 -0.26649 -0.25016 -0.23801 -0.23056 -0.19983 -0.19319 -0.17307 -0.16918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.07913 -0.06552 -0.05425 -0.04681 -0.02854 -0.01284 0.01364 0.02495 0.03436 0.04074 0.04717 0.06666 0.07818 0.08810 0.09350 0.09574 0.10481 0.10920 0.11334 0.12040 0.12227 0.12379 0.12555 0.12881 0.13251 0.14373 0.14658 0.15009 0.15099 0.15594 0.16027 0.16334 0.16808 0.17594 0.17939 0.18304 0.18546 0.18723 0.20092 0.20289 0.20413 0.21273 0.22027 0.22585 0.23221 0.24208 0.24393 0.24926 0.25347 0.25710 0.26969 0.27619 0.28785 0.29089 0.29843 0.30483 0.31281 0.32319 0.32679 0.32857 0.33094 0.33739 0.34653 0.35154 0.35452 0.35848 0.36334 0.36450 0.36895 0.37889 0.38158 0.38371 0.38896 0.39559 0.40427 0.40855 0.41259 0.42107 0.43144 0.43681 0.44111 0.44583 0.44723 0.45663 0.46356 0.46982 0.47493 0.48286 0.48956 0.49591 0.49827 0.50900 0.52930 0.53093 0.54380 0.54888 0.56133 0.57402 0.58270 0.59512 0.59691 0.60272 0.60587 0.61170 0.61406 0.61824 0.63131 0.63938 0.64230 0.64354 0.65063 0.65421 0.67446 0.68955 0.70328 0.71083 0.73183 0.74094 0.75208 0.75950 0.76115 0.76238 0.78132 0.78850 0.80275 0.80560 0.81785 0.82420 0.83348 0.83771 0.84554 0.85665 0.85924 0.86598 0.87252 0.87405 0.88792 0.89630 0.90578 0.90889 0.92996 0.93289 0.94365 0.95243 0.95884 0.96811 0.97468 0.98637 1.00988 1.02172 1.02533 1.03175 1.03801 1.05349 1.06128 1.09112 1.10168 1.11381 1.11829 1.14167 1.15247 1.15741 1.17688 1.18625 1.21154 1.23254 1.23748 1.24601 1.27759 1.30965 1.34881 1.36358 1.39338 1.43430 1.48008 1.50138 1.53492 1.54941 1.56130 1.57956 1.59207 1.67277 1.67921 1.69007 1.71649 1.76303 1.81379 22.33634 22.35578 22.37089 22.38089 22.39788 22.54277 22.56723 22.59375 22.59618 22.60395 22.62613 22.63575 22.67400 22.69883 22.74574 22.81322 31.50489 31.53452 41.42411 41.43826 41.44769 41.45297 41.49851 41.51463 41.52041 41.53805 41.54606 41.57657</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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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">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">1.13229 0.85947 0.94569 0.90057 1.14794 1.27829 1.03240 0.35531 0.50322 0.29377 1.13218 0.85961 0.93076 0.90249 1.03963 1.27892 1.16526 0.26129 0.51822 0.42490 1.13237 0.85937 0.95414 0.89102 1.05984 1.20462 1.17838 0.29239 0.44044 0.40627 1.13237 0.85937 0.95442 0.89056 1.22967 0.98927 1.22398 0.46812 0.20532 0.46319 1.13235 0.85938 0.95507 0.88506 1.07270 1.16636 1.21171 0.29115 0.38494 0.43746 1.13237 0.85937 0.95454 0.88906 1.23188 1.04210 1.17107 0.46587 0.26771 0.39544 1.13255 0.85914 0.97849 0.85463 1.22100 1.07739 1.07512 0.38963 0.35967 0.27570 1.13255 0.85915 0.97796 0.85577 1.03603 1.30261 1.03557 0.30301 0.44555 0.28371 1.13249 0.85922 0.96940 0.86557 1.19183 1.13120 1.06776 0.37953 0.36546 0.31126 1.13255 0.85915 0.97760 0.85667 1.03394 1.24507 1.09516 0.30131 0.42828 0.30437 1.15930 0.83100 0.82263 0.74363 0.90553 0.90461 1.22500 0.05933 0.06783 0.40570 1.15924 0.83112 0.81482 0.72050 0.90210 0.92365 1.22784 0.05883 0.08571 0.42295 1.17427 0.81412 0.72584 0.70799 0.86149 0.84035 0.95146 0.08334 0.11074 0.23483 1.17431 0.81409 0.72625 0.71149 0.86962 0.87803 0.89396 0.10139 0.18033 0.22170 1.17434 0.81390 0.74930 0.41765 0.89009 0.80861 0.90565 -0.16416 0.23495 -0.17841 1.17430 0.81397 0.74293 0.39776 0.89766 0.82959 0.88733 -0.14090 0.23389 -0.27368 1.17436 0.81379 0.76130 0.39475 0.95308 0.83190 0.77084 0.13636 0.20216 0.05207 1.17435 0.81383 0.75858 0.37251 0.83763 0.84040 0.87834 0.08636 0.19599 0.05371 1.17435 0.81399 0.74794 0.55981 0.94057 0.77988 0.90021 0.12908 0.22350 0.08741 1.17436 0.81404 0.74537 0.56551 0.91319 0.79367 0.91333 0.08343 0.26943 0.20272 1.17424 0.81418 0.73144 0.66023 0.82363 0.94415 0.90244 0.06474 0.17263 0.14716 1.17425 0.81418 0.73169 0.65301 0.95279 0.81096 0.90413 0.19495 0.02878 0.15249 1.17424 0.81421 0.73244 0.65917 0.82791 0.91634 0.92660 0.06335 0.15899 0.17561 1.17424 0.81420 0.73115 0.65781 0.95730 0.81167 0.89925 0.20321 0.03673 0.14032 1.17472 0.81393 0.81515 0.22921 0.78136 0.77551 0.85244 0.07111 0.16612 0.13020 1.17472 0.81392 0.81419 0.23149 0.76766 0.86270 0.77937 0.13528 0.10761 0.12782 1.17473 0.81393 0.82036 0.21208 0.78203 0.82733 0.79744 0.03885 0.13908 0.13649 1.17471 0.81394 0.81441 0.22563 0.77319 0.79404 0.84629 0.13243 0.09317 0.13746 0.51118 0.23820 0.51143 0.24689 0.51367 0.26338 0.51333 0.24097 0.50992 0.20880 0.51608 0.25311 0.50511 0.26385 0.50337 0.20810 0.50350 0.26272 0.50426 0.21008 0.50548 0.24266 0.50355 0.20985 0.50472 0.25508 0.50247 0.19993 0.46560 0.14049 0.44000 0.11639 0.47321 0.14786 0.47286 0.14733 0.46929 0.13944 0.47155 0.14365</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.448946 -0.513264 -0.418838 -0.416261 -0.396189 -0.409412 -0.223315 -0.231891 -0.273719 -0.234097 -0.124564 -0.146749 -0.504442 -0.571165 0.348073 0.437152 -0.090607 -0.011686 -0.356754 -0.475044 -0.434856 -0.417221 -0.448866 -0.425870 0.190251 0.185240 0.257690 0.194727 0.250617 0.241673 0.222951 0.245701 0.281276 0.230804 0.231043 0.288530 0.233787 0.285658 0.251858 0.286598 0.240194 0.297596 0.393908 0.443616 0.378932 0.379811 0.391277 0.384795</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">1.73768798e+00 -7.78904624e-01 2.62318957e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.4168 -1.9798 0.6667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8859</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.3584 -147.6632 -163.4277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2646 13.4396 4.8096</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4580 1.1532 -14.6113 1.2646 13.4396 4.8096</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.2837 -95.2258 6.1321 23.2360 107.5939 11.0125 10.0808 -8.5237 -26.1473 -25.7608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13109.8681 -2425.4884 -1207.9134 -24.8964 -276.8532 -36.8475 24.1472 71.6901 -142.9579 -2351.7824 -2564.6288 -705.8806 67.9390 -53.3293 -64.3897</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1481.6863998</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.407E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.017E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0057248,0.8573828,-10.8631076,0.9402303,9.9920425,3.575813</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20N2O10)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.737688 -0.7789046 0.262319</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.40817372"
                        y3="1.73365569"
                        z3="-2.24555635">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021325 0.000008606 -0.000039746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000128528 -0.000029813 -0.000087029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009927 -0.000052813 0.000051000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000074187 -0.000006093 -0.000078311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000040106 0.000052169 0.000058150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000063154 -0.000044828 -0.000034799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011537 -0.000071733 0.000086807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000126587 -0.000013303 -0.000102676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000071458 0.000002252 0.000114503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016672 -0.000027760 0.000007827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018331 0.000001886 0.000073728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000097150 -0.000028680 -0.000034351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021841 0.000023133 -0.000041884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024208 -0.000065201 0.000031370</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
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                  <bond atomRefs2="a22 a26" order="S"/>
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                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
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                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.1785999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134087</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20N2O10)]</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>
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                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.89964"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.12319"
                        y3="-1.52014"
                        z3="0.75362"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.53718"
                        y3="1.12745"
                        z3="0.78772"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.70731"
                        y3="-2.52361"
                        z3="-0.40708"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.42713"
                        y3="1.27067"
                        z3="-0.00737"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.65841"
                        y3="-2.3075"
                        z3="-0.4367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.74785"
                        y3="1.34767"
                        z3="-1.76429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.27142"
                        y3="2.04362"
                        z3="-0.20186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62203"
                        y3="0.51319"
                        z3="2.61152"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.15842"
                        y3="1.79831"
                        z3="1.4953"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.04027"
                        y3="0.39877"
                        z3="1.84193"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.29365"
                        y3="0.25146"
                        z3="2.79814"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.44056"
                        y3="0.70325"
                        z3="-1.31066"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.61881"
                        y3="-0.71598"
                        z3="-0.24187"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.48488"
                        y3="-1.26005"
                        z3="-2.11631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.09808"
                        y3="-1.26795"
                        z3="-1.01144"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.32791"
                        y3="0.36374"
                        z3="1.93676"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.57246"
                        y3="-0.75783"
                        z3="0.57513"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3866"
                        y3="-2.09731"
                        z3="1.67502"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.01948"
                        y3="-1.53555"
                        z3="0.69434"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.51086"
                        y3="1.89129"
                        z3="-2.60165"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.99989"
                        y3="1.52119"
                        z3="-1.01884"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.21657"
                        y3="1.9400"
                        z3="1.41993"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.43449"
                        y3="-4.46143"
                        z3="-0.62662"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.03821"
                        y3="2.29099"
                        z3="-0.48341"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.42141"
                        y3="-4.08894"
                        z3="-1.24482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C 16 H 20 N 2 O 10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.1785999999998</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/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/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-7411.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=000134087-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">000134087</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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="48">0 0 0 0 0 0 0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000364 0.000086 0.102233 0.024926</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">-2.804646e-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">2682.2414928255</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.408174"
                                 y3="1.733656"
                                 z3="-2.245556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.039425"
                                 y3="1.61074"
                                 z3="-1.317242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.913815"
                                 y3="1.38276"
                                 z3="0.652772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.088277"
                                 y3="-3.619718"
                                 z3="-1.030144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.773913"
                                 y3="1.560241"
                                 z3="0.139229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.06656"
                                 y3="-3.575244"
                                 z3="-0.46938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.866803"
                                 y3="1.590505"
                                 z3="1.731313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.549265"
                                 y3="-2.670471"
                                 z3="0.503361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.692361"
                                 y3="1.90269"
                                 z3="-0.803161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.512608"
                                 y3="-1.943713"
                                 z3="-1.272458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.633862"
                                 y3="-0.018805"
                                 z3="-0.330528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.562013"
                                 y3="-0.125708"
                                 z3="0.766077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.79236"
                                 y3="1.163359"
                                 z3="-0.667338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.681783"
                                 y3="0.798821"
                                 z3="1.534536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.381509"
                                 y3="1.031835"
                                 z3="-0.114464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.278348"
                                 y3="0.864821"
                                 z3="0.959545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.257904"
                                 y3="1.336471"
                                 z3="-0.909206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.064279"
                                 y3="1.256488"
                                 z3="-0.383059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.163678"
                                 y3="0.638832"
                                 z3="1.232207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.141131"
                                 y3="0.553664"
                                 z3="1.754802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.074965"
                                 y3="0.237829"
                                 z3="-0.361479">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.202604"
                                 y3="-1.230158"
                                 z3="-1.031864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.993756"
                                 y3="0.124106"
                                 z3="0.899636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.123188"
                                 y3="-1.520135"
                                 z3="0.75362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.537175"
                                 y3="1.127452"
                                 z3="0.787719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.707312"
                                 y3="-2.523612"
                                 z3="-0.407079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.42713"
                                 y3="1.270674"
                                 z3="-0.007371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.658412"
                                 y3="-2.3075"
                                 z3="-0.436702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.747845"
                                 y3="1.347674"
                                 z3="-1.764291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.271423"
                                 y3="2.043622"
                                 z3="-0.201861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.622029"
                                 y3="0.513194"
                                 z3="2.611522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.15842"
                                 y3="1.798305"
                                 z3="1.495304">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.040268"
                                 y3="0.398765"
                                 z3="1.841931">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.293648"
                                 y3="0.25146"
                                 z3="2.798139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.440563"
                                 y3="0.703247"
                                 z3="-1.310659">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.618807"
                                 y3="-0.715978"
                                 z3="-0.241867">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.484878"
                                 y3="-1.260054"
                                 z3="-2.116305">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.098077"
                                 y3="-1.26795"
                                 z3="-1.011435">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.327911"
                                 y3="0.363741"
                                 z3="1.936759">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.572458"
                                 y3="-0.757831"
                                 z3="0.575128">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.386596"
                                 y3="-2.097313"
                                 z3="1.675018">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.019482"
                                 y3="-1.535547"
                                 z3="0.694336">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.510862"
                                 y3="1.891286"
                                 z3="-2.601648">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.999893"
                                 y3="1.521185"
                                 z3="-1.018838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.21657"
                                 y3="1.939999"
                                 z3="1.419933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.434492"
                                 y3="-4.461433"
                                 z3="-0.62662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.038211"
                                 y3="2.290987"
                                 z3="-0.483405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.421407"
                                 y3="-4.088938"
                                 z3="-1.244824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.1785999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.706786 8.835165 2.113042 2.636029 11.225618 9.414759 3.849527 3.623148 8.807047 9.294036 4.288450 6.718236 1.785577 0.000000 4.294777 6.276773 5.139053 2.627747 10.875858 7.140995 4.983931 3.159881 8.865356 8.070889 2.179884 7.697632 2.907235 7.456227 3.699227 6.055103 4.314208 5.480142 4.495138 5.605621 2.802043 1.120975 9.104891 7.209067 4.283160 2.137173 9.501372 7.412476 2.732650 3.824256 7.924082 8.156635 4.528378 6.380728 2.885883 2.891918 0.000000 3.659025 5.049683 5.743447 2.551795 9.382691 5.682509 4.833143 3.204683 7.497092 6.650259 2.093474 6.041596 2.551802 5.796600 2.570416 4.453506 3.190564 4.094892 3.089150 3.998049 3.398776 1.105362 7.475567 5.517302 4.560954 2.128749 8.005092 5.877767 2.798299 3.605365 6.211094 6.581521 3.304993 4.747822 3.891962 3.645881 1.773138 0.000000 7.229875 4.791416 12.350987 9.772547 2.598778 5.139924 10.270314 10.431667 3.206158 4.035856 9.252043 2.174500 8.565017 2.711655 7.047708 4.195830 6.344056 4.935292 6.535503 5.193445 10.654463 9.171855 1.115665 3.132030 10.952335 9.770652 2.147560 3.944119 8.937770 9.019104 2.792748 2.638095 7.368872 5.108658 11.252601 11.213511 9.835105 8.154726 0.000000 7.066238 4.655482 12.668669 9.261513 2.647066 3.912587 10.762417 10.301098 3.122919 2.437862 9.280232 2.116112 8.672074 3.420472 7.213605 4.606534 6.370437 5.029839 6.910713 5.710601 10.734812 8.933489 1.103637 2.571360 11.270467 9.497202 2.115481 2.662489 8.895700 9.309462 3.803608 3.634300 7.803595 5.816037 11.268433 11.221125 9.462102 7.849491 1.780945 0.000000 6.666896 4.951580 10.920365 7.180501 5.216346 2.623956 9.040009 8.042337 4.883279 3.158973 7.591393 2.178112 7.368725 2.983972 5.977344 3.705516 5.634844 4.569116 5.327998 4.191311 9.011006 7.176122 2.849365 1.118701 9.529958 7.405430 4.282236 2.139491 7.831229 8.062210 2.876864 3.906431 5.975711 4.042829 9.730166 9.310200 7.892546 6.163320 3.145473 2.789617 0.000000 5.022367 3.734430 9.397981 5.779862 5.700584 2.571181 7.633377 6.668805 4.605242 3.201649 5.942319 2.090979 5.682611 2.567850 4.337320 2.526140 4.000790 3.141441 3.892266 3.002931 7.388558 5.508467 3.412170 1.105404 8.012699 5.914859 4.469825 2.135708 6.089763 6.450372 2.869844 3.612935 4.641132 3.255439 8.042666 7.738968 6.186564 4.464925 4.012058 3.639051 1.773787 0.000000 0.998136 2.016162 8.122541 6.767170 6.844546 6.400087 6.912619 7.487028 4.551881 5.699819 5.097565 4.971857 3.896500 4.797332 3.241266 3.784807 1.939892 2.373052 4.367055 4.572154 6.241293 5.098771 5.956362 5.451593 6.974955 6.488486 5.593311 5.676607 3.408204 4.481949 5.790795 4.878855 5.336785 5.647469 6.204639 7.066770 5.111990 4.395010 6.792238 6.536779 6.516797 4.988249 0.000000 3.628347 1.009735 10.054603 7.968364 3.947895 5.126396 8.333849 8.767945 1.748288 3.789215 6.844855 2.492821 5.813930 2.672587 4.500449 2.703429 3.264871 2.054478 4.814673 4.098987 8.202588 6.785354 3.099655 3.522277 8.734999 7.856286 2.641458 3.928277 5.798474 6.345849 3.786600 2.534332 5.903139 4.848224 8.485015 8.938153 7.140867 5.811078 3.936356 3.788500 4.527685 3.638651 2.972800 0.000000 7.735156 9.657846 0.995345 7.345484 14.054111 11.820752 2.395936 5.404725 12.114709 12.645387 4.442614 10.994204 4.953131 9.964578 6.101399 8.575057 7.362891 8.502378 6.194011 7.494653 3.264549 5.672136 12.355575 10.923694 1.969846 5.964620 12.741599 11.821742 5.519025 4.266748 10.012676 10.376231 5.417341 7.820102 3.484234 3.516908 6.055646 6.511640 12.653683 13.097756 11.348660 9.894977 8.711412 10.511856 0.000000 7.082279 8.204390 6.920775 0.995581 11.876810 6.563058 6.651114 2.393140 10.323709 8.361365 4.456945 8.348006 5.661473 8.351628 5.886683 7.286684 6.617118 7.279621 5.884262 6.603594 4.984427 3.264833 9.715554 7.318433 6.136552 1.969208 10.572079 7.415173 5.959153 6.520947 8.480208 9.335597 5.626645 6.916601 5.582665 4.352896 3.531363 3.483163 10.326322 9.812544 7.577192 6.328631 7.734571 8.794707 7.711733 0.000000 7.672317 5.113304 14.027644 11.738020 0.995749 7.084270 12.129510 12.643551 2.399173 4.993392 10.920240 4.414247 9.896742 5.027635 8.521342 6.106724 7.370597 6.063672 8.540722 7.456378 12.286552 10.843134 3.284505 5.601990 12.692908 11.775078 1.965510 5.707128 9.914505 10.316444 5.678185 4.383013 9.560673 7.772859 12.606549 13.011544 11.225491 9.819196 3.535053 3.544604 6.103299 6.420053 6.874082 4.145756 14.385572 12.461669 0.000000 7.040579 5.865275 11.847243 6.530103 6.713280 0.995546 10.478926 8.282500 6.140847 2.406964 8.196264 4.446424 8.156655 5.671162 7.111120 5.830238 6.563919 5.905275 7.036370 6.427419 9.575466 7.217721 4.982041 3.268251 10.564002 7.346475 5.854883 1.970470 8.239312 9.137288 6.057229 6.499007 7.713458 6.705780 10.074914 9.700941 7.513910 6.202995 5.795134 4.362971 3.534580 3.499363 6.787881 5.630473 12.514614 6.893786 7.373227 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20N2O10</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.361826"
                                 y3="-1.45102"
                                 z3="2.429637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.067023"
                                 y3="-1.39835"
                                 z3="1.44702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.919837"
                                 y3="-1.605227"
                                 z3="-0.365986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.180915"
                                 y3="3.6477"
                                 z3="0.592634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.774949"
                                 y3="-1.43878"
                                 z3="-0.093446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.963469"
                                 y3="3.656348"
                                 z3="-0.074401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.886425"
                                 y3="-1.907745"
                                 z3="-1.44783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.644866"
                                 y3="2.480812"
                                 z3="-0.779377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.717168"
                                 y3="-1.699935"
                                 z3="0.924182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.458647"
                                 y3="2.170474"
                                 z3="0.902586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.656703"
                                 y3="-0.023402"
                                 z3="0.368277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.51623"
                                 y3="0.087882"
                                 z3="-0.869153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.783496"
                                 y3="-1.135535"
                                 z3="0.83705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.64466"
                                 y3="-0.944927"
                                 z3="-1.496654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.385105"
                                 y3="-1.047286"
                                 z3="0.245287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.252568"
                                 y3="-0.965226"
                                 z3="-0.891453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.242202"
                                 y3="-1.225016"
                                 z3="1.050949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.069147"
                                 y3="-1.186249"
                                 z3="0.493942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.19802"
                                 y3="-0.825382"
                                 z3="-1.144383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.095903"
                                 y3="-0.781371"
                                 z3="-1.698199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.090983"
                                 y3="-0.303058"
                                 z3="0.458994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.241466"
                                 y3="1.276156"
                                 z3="0.901155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.950873"
                                 y3="-0.147958"
                                 z3="-0.996876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.046437"
                                 y3="1.463295"
                                 z3="-1.026263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.551651"
                                 y3="-1.341487"
                                 z3="-0.558441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.785178"
                                 y3="2.46863"
                                 z3="0.126239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.424551"
                                 y3="-1.160137"
                                 z3="0.040532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.583055"
                                 y3="2.407061"
                                 z3="0.043607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.717074"
                                 y3="-1.177133"
                                 z3="1.947508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.250137"
                                 y3="-2.077597"
                                 z3="0.496759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.561051"
                                 y3="-0.800625"
                                 z3="-2.599939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.144212"
                                 y3="-1.921346"
                                 z3="-1.339354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.089552"
                                 y3="-0.683025"
                                 z3="-1.763018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.224657"
                                 y3="-0.612036"
                                 z3="-2.774252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.430595"
                                 y3="-0.650582"
                                 z3="1.466521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.657991"
                                 y3="0.616431"
                                 z3="0.229082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.506725"
                                 y3="1.438759"
                                 z3="1.978087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.138544"
                                 y3="1.333352"
                                 z3="0.85515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.273473"
                                 y3="-0.511435"
                                 z3="-2.001128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.514792"
                                 y3="0.779754"
                                 z3="-0.79848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.281836"
                                 y3="1.923124"
                                 z3="-2.018552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.943769"
                                 y3="1.46384"
                                 z3="-0.948526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.566172"
                                 y3="-1.543208"
                                 z3="2.785442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.020272"
                                 y3="-1.328284"
                                 z3="1.12149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.222387"
                                 y3="-2.261995"
                                 z3="-1.049968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.552455"
                                 y3="4.423733"
                                 z3="0.091724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.065661"
                                 y3="-2.078418"
                                 z3="0.612151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.319204"
                                 y3="4.272049"
                                 z3="0.62236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a44" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 20 N 2 O 10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.1785999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3028975 0.0774397 0.0687547</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= 21736 NPrTT= 112276 LenC2= 17042 LenP2D= 51644.</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= 320 RedAO= T EigKep= 3.28D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48.</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">-1481.07098648198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1480.82448801441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246498467568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.43026381989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.605775805479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.37325346914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057010350753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.61557942452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242325955383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68502564856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069446224036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68568646150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000660812938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68611200690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000425545408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68617984637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067839463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68637806002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198213656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68637846032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68637876752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638132804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002560526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638152237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638153327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638153376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638153385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.68638153378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</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">-1481.68638153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.475151925166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.838149012903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.199069213378e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      330214 IEndB=      330214 NGot=   939524096 MDV=   939313243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313243 LenY=   939210402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523292 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 4.21D+02 7.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.10D+02 3.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 4.89D-01 5.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.42D-04 1.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 7.25D-08 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 8.87D-12 4.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.57D-15 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 712 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 223.87 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">294.114 -2.818 184.237 3.505 -3.561 193.273</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">472.312 -12.604 282.156 19.545 -21.510 423.484</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">PT8027.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 16:11:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.84074 -18.82509 -18.81318 -18.80705 -18.80035 -18.78406 -18.77366 -18.77220 -18.77206 -18.76560 -14.02177 -13.99990 -10.06753 -10.05396 -10.04162 -10.03498 -9.96531 -9.95905 -9.95577 -9.95081 -9.94473 -9.94281 -9.93828 -9.91787 -9.90992 -9.90223 -9.89437 -9.88583 -1.05033 -1.03271 -1.02031 -1.01366 -0.97062 -0.96547 -0.95340 -0.94075 -0.93531 -0.93445 -0.87349 -0.85281 -0.76903 -0.72233 -0.71473 -0.69891 -0.68391 -0.65788 -0.65340 -0.62464 -0.58971 -0.58740 -0.56198 -0.55974 -0.53811 -0.53134 -0.51503 -0.48467 -0.48267 -0.47428 -0.47331 -0.46186 -0.45779 -0.45356 -0.44822 -0.44025 -0.42965 -0.42837 -0.42401 -0.42217 -0.41407 -0.40976 -0.40581 -0.40239 -0.39630 -0.38890 -0.38254 -0.37953 -0.37170 -0.36441 -0.36112 -0.35674 -0.35275 -0.34863 -0.34683 -0.34076 -0.33601 -0.33108 -0.32827 -0.32504 -0.31484 -0.30688 -0.29438 -0.29196 -0.29069 -0.28615 -0.27965 -0.27398 -0.27144 -0.26649 -0.25016 -0.23802 -0.23057 -0.19984 -0.19318 -0.17307 -0.16918</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.07913 -0.06553 -0.05425 -0.04681 -0.02855 -0.01284 0.01364 0.02495 0.03436 0.04073 0.04718 0.06665 0.07817 0.08811 0.09351 0.09574 0.10482 0.10920 0.11334 0.12042 0.12227 0.12379 0.12555 0.12881 0.13251 0.14373 0.14657 0.15009 0.15098 0.15593 0.16027 0.16333 0.16807 0.17594 0.17940 0.18304 0.18547 0.18722 0.20092 0.20288 0.20414 0.21274 0.22026 0.22584 0.23222 0.24208 0.24392 0.24926 0.25350 0.25709 0.26969 0.27621 0.28784 0.29091 0.29838 0.30482 0.31281 0.32315 0.32678 0.32856 0.33093 0.33739 0.34654 0.35156 0.35451 0.35846 0.36333 0.36447 0.36894 0.37887 0.38157 0.38369 0.38897 0.39558 0.40429 0.40854 0.41256 0.42110 0.43143 0.43680 0.44110 0.44583 0.44720 0.45663 0.46357 0.46981 0.47492 0.48287 0.48955 0.49590 0.49829 0.50898 0.52929 0.53096 0.54380 0.54887 0.56134 0.57400 0.58269 0.59511 0.59691 0.60276 0.60586 0.61169 0.61405 0.61823 0.63131 0.63938 0.64231 0.64354 0.65063 0.65420 0.67443 0.68955 0.70326 0.71083 0.73183 0.74095 0.75209 0.75950 0.76114 0.76238 0.78132 0.78848 0.80275 0.80559 0.81786 0.82419 0.83346 0.83770 0.84555 0.85663 0.85925 0.86598 0.87253 0.87406 0.88793 0.89631 0.90578 0.90889 0.92995 0.93288 0.94365 0.95244 0.95884 0.96814 0.97469 0.98636 1.00989 1.02172 1.02533 1.03175 1.03801 1.05349 1.06128 1.09111 1.10169 1.11383 1.11831 1.14167 1.15249 1.15741 1.17687 1.18626 1.21156 1.23258 1.23748 1.24601 1.27759 1.30969 1.34882 1.36357 1.39339 1.43429 1.48007 1.50139 1.53489 1.54938 1.56129 1.57956 1.59206 1.67273 1.67924 1.69007 1.71648 1.76300 1.81377 22.33634 22.35579 22.37089 22.38088 22.39787 22.54278 22.56723 22.59376 22.59618 22.60395 22.62614 22.63575 22.67399 22.69883 22.74574 22.81322 31.50491 31.53453 41.42411 41.43827 41.44768 41.45296 41.49852 41.51463 41.52040 41.53804 41.54605 41.57657</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.448945 -0.513287 -0.418823 -0.416268 -0.396190 -0.409390 -0.223284 -0.231878 -0.273731 -0.234124 -0.124524 -0.146889 -0.504426 -0.571049 0.347777 0.436913 -0.090465 -0.011396 -0.356809 -0.475017 -0.435054 -0.417121 -0.448662 -0.425743 0.190236 0.185206 0.257682 0.194705 0.250605 0.241684 0.222927 0.245688 0.281341 0.230794 0.231071 0.288573 0.233762 0.285647 0.251809 0.286521 0.240212 0.297575 0.393929 0.443574 0.378935 0.379835 0.391274 0.384798</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O O O O O N N 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="28">-0.055016 -0.069713 -0.039888 -0.036433 -0.004916 -0.024591 -0.223284 -0.231878 -0.273731 -0.234124 -0.124524 -0.146889 -0.012137 -0.102435 0.347777 0.436913 -0.090465 -0.011396 -0.075467 -0.244223 0.084591 0.102288 0.089669 0.112044 0.190236 0.185206 0.257682 0.194705</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">1.71515981e+00 7.73996819e-01 -3.92201895e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94114369e+02 -2.81823909e+00 1.84236646e+02 3.50450399e+00 -3.56067845e+00 1.93272942e+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">-7.8738 -3.1776 -0.0007 -0.0004 -0.0001 2.5152 6.3092 12.4809 15.9484</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">3.3268 12.3554 15.4753 23.5679 31.5191 35.2344 37.0152 44.4776 47.4812 55.0024 74.6855 83.2070 96.5482 110.7374 135.5909 152.5982 158.5038 164.1094 198.6738 213.1078 241.1552 272.2307 280.0977 285.4611 292.3360 298.4031 307.5520 320.5902 323.1344 339.4229 354.3926 424.3942 449.6769 467.5320 478.1981 484.5274 492.2564 499.3284 504.0554 516.7428 535.0941 555.7954 571.0528 579.4654 584.6207 603.1344 618.6060 622.0252 625.5141 631.1714 638.3084 642.8644 649.9894 693.7496 714.1128 748.5510 780.3970 810.1586 823.6508 831.1216 860.5600 861.3960 884.1343 889.1273 930.2511 944.2439 960.6753 971.1102 973.0916 979.3812 981.2552 992.1810 1030.2421 1045.8240 1048.3515 1049.5305 1072.3483 1132.4354 1138.4263 1160.4709 1172.7570 1177.6345 1198.0685 1221.2642 1228.3612 1238.3132 1242.4361 1244.5255 1248.7334 1252.2795 1259.3033 1269.7908 1283.1713 1289.2013 1293.3211 1310.0681 1345.8312 1373.6662 1377.1546 1380.3915 1382.7965 1383.2262 1387.0804 1413.4088 1426.7760 1430.7699 1441.3966 1445.5985 1462.5053 1474.3237 1479.2599 1505.3332 1594.2809 1637.5898 1650.7881 1670.2644 1673.4915 1680.3474 2846.9627 2869.8815 2871.8070 2895.2391 2904.9411 2929.5563 3002.1327 3036.1739 3037.6914 3038.9813 3053.5574 3063.0146 3120.2193 3162.2904 3194.0341 3451.6005 3515.8615 3516.1874 3519.0916 3520.5985</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">8.0161 7.7219 6.6420 7.4420 7.0746 9.8861 7.0473 11.0532 10.5220 6.6833 5.1490 10.8567 5.7375 5.7616 7.2281 5.0552 3.6542 4.1815 4.0089 4.5170 3.3676 3.2409 3.0398 4.8276 4.0280 5.1544 3.7886 4.5551 3.6621 3.7238 5.3271 3.6916 2.9273 4.6470 3.2325 2.3497 2.1546 2.1580 2.3632 4.4101 4.7417 3.5031 3.9600 1.2099 4.0879 3.8596 2.5635 4.2345 2.2774 1.4734 1.6214 2.1096 1.8387 1.4538 4.4876 2.9426 5.3213 1.7084 3.5037 3.3309 3.9744 4.0075 4.1157 3.9888 3.8142 1.5941 1.9987 2.4396 2.1192 2.2663 2.2501 2.1175 2.6470 2.4531 2.3904 2.3862 2.3099 2.2393 2.3252 1.4725 1.4140 1.6637 2.1110 1.6137 1.4227 1.5389 1.4005 1.4837 1.4008 1.6575 1.7549 1.6856 1.8155 1.9644 1.8766 1.9787 1.5761 1.6369 1.5149 1.7521 1.5842 1.6068 1.5686 4.0902 1.1440 1.0937 1.1264 1.1421 2.5376 1.1078 1.2654 3.1187 7.9213 6.6943 8.1302 8.2557 8.3022 8.3566 1.0710 1.0708 1.0706 1.0695 1.0705 1.0692 1.0899 1.0849 1.0850 1.0894 1.0848 1.0869 1.0891 1.0949 1.0723 1.0638 1.0642 1.0641 1.0642 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0007 0.0009 0.0024 0.0041 0.0072 0.0057 0.0129 0.0140 0.0119 0.0169 0.0443 0.0315 0.0416 0.0783 0.0694 0.0541 0.0664 0.0932 0.1209 0.1154 0.1415 0.1405 0.2318 0.2028 0.2704 0.2111 0.2758 0.2253 0.2528 0.3942 0.3917 0.3488 0.5985 0.4355 0.3250 0.3076 0.3170 0.3538 0.6938 0.7999 0.6376 0.7608 0.2394 0.8232 0.8272 0.5780 0.9653 0.5250 0.3458 0.3892 0.5137 0.4577 0.4122 1.3483 0.9715 1.9094 0.6606 1.4004 1.3556 1.7341 1.7520 1.8955 1.8579 1.9447 0.8374 1.0868 1.3555 1.1823 1.2807 1.2765 1.2282 1.6553 1.5808 1.5479 1.5486 1.5650 1.6920 1.7755 1.1684 1.1458 1.3594 1.7853 1.4180 1.2648 1.3904 1.2738 1.3539 1.2869 1.5315 1.6397 1.6013 1.7612 1.9237 1.8494 2.0008 1.6819 1.8198 1.6928 1.9671 1.7848 1.8113 1.7781 4.8143 1.3721 1.3192 1.3789 1.4062 3.1979 1.4187 1.6314 4.1638 11.8625 10.5770 13.0537 13.5698 13.6991 13.9020 5.1143 5.1963 5.2020 5.2820 5.3223 5.4065 5.7877 5.8927 5.8988 5.9277 5.9596 6.0083 6.2472 6.4507 6.4452 7.4671 7.7506 7.7511 7.7648 7.7708</array>
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                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 8 8 8 8 8 8 8 8 7 7 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</array>
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                        y3="1.61074"
                        z3="-1.317242"/>
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                        z3="-0.46938"/>
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                        x3="-4.866803"
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                        y3="-2.670471"
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                        x3="4.692361"
                        y3="1.90269"
                        z3="-0.803161"/>
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                        id="a10"
                        x3="4.512608"
                        y3="-1.943713"
                        z3="-1.272458"/>
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                        y3="-0.018805"
                        z3="-0.330528"/>
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                        x3="3.562013"
                        y3="-0.125708"
                        z3="0.766077"/>
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                        id="a40"
                        x3="5.572458"
                        y3="-0.757831"
                        z3="0.575128"/>
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                        id="a41"
                        x3="3.386596"
                        y3="-2.097313"
                        z3="1.675018"/>
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                        id="a42"
                        x3="2.019482"
                        y3="-1.535547"
                        z3="0.694336"/>
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                        id="a43"
                        x3="0.510862"
                        y3="1.891286"
                        z3="-2.601648"/>
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                        y3="1.521185"
                        z3="-1.018838"/>
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                        id="a45"
                        x3="-7.21657"
                        y3="1.939999"
                        z3="1.419933"/>
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                        y3="-4.461433"
                        z3="-0.62662"/>
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                        y3="2.290987"
                        z3="-0.483405"/>
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                        id="a48"
                        x3="3.421407"
                        y3="-4.088938"
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               <bondArray>
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                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a44" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.1785999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20N2O10/c19-11(20)5-17(6-12(21)22)3-9-1-2-10(16(28)15(9)27)4-18(7-13(23)24)8-14(25)26/h1-2,19,21,23,25,27-28H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,13,14,21,22,23,24,15,16,25,26,27,28,17,18,11,12,3,7,4,8,5,9,6,10,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,21,23,25)(20,22,24,26)(27,28)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,22.1,24.1,26.1/rA:48OOOOOOO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s13;s14;s1s15;s2s16s17;s15;s16s19;s11;s11;s12;s12;s3s7s21;s4s8s22;s5s9s23;s6s10s24;s13;s13;s14;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
