<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.59014"
                        y3="0.02495"
                        z3="-1.86019"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.25378"
                        y3="3.29727"
                        z3="1.72906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.16938"
                        y3="3.01373"
                        z3="-1.45102"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.24215"
                        y3="1.3315"
                        z3="2.64498"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.01772"
                        y3="2.66448"
                        z3="-0.36687"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.66296"
                        y3="-2.71066"
                        z3="0.42357"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.62765"
                        y3="-1.59101"
                        z3="0.26388"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.36635"
                        y3="-1.81972"
                        z3="-0.78732"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.72563"
                        y3="-1.72815"
                        z3="-0.95594"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.13828"
                        y3="2.09379"
                        z3="1.70495"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.84338"
                        y3="2.48345"
                        z3="-0.60207"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.12133"
                        y3="1.42563"
                        z3="0.31514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.06663"
                        y3="0.2399"
                        z3="0.52126"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.24744"
                        y3="1.09627"
                        z3="-0.29991"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.19128"
                        y3="-0.68099"
                        z3="-0.70275"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11905"
                        y3="0.17099"
                        z3="0.54714"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.22638"
                        y3="-1.77413"
                        z3="-0.3980"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.40727"
                        y3="-1.12899"
                        z3="-0.15526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.49158"
                        y3="-3.85144"
                        z3="0.78804"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.06964"
                        y3="-2.86782"
                        z3="-0.27807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0753"
                        y3="0.61826"
                        z3="0.81822"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.71853"
                        y3="-0.37235"
                        z3="1.39146"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.79729"
                        y3="2.04334"
                        z3="-0.51729"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.07255"
                        y3="0.65504"
                        z3="-1.31686"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20234"
                        y3="-1.14077"
                        z3="-1.00516"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.65816"
                        y3="-0.0684"
                        z3="1.5379"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.07777"
                        y3="0.67485"
                        z3="0.81589"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56058"
                        y3="0.24253"
                        z3="-1.84404"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.92914"
                        y3="-4.29997"
                        z3="1.61393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.55744"
                        y3="-4.52218"
                        z3="-0.07461"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.48637"
                        y3="-3.51593"
                        z3="1.09964"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.10201"
                        y3="-2.93216"
                        z3="0.08353"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.01755"
                        y3="-2.84918"
                        z3="-1.37186"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.4412"
                        y3="-3.66561"
                        z3="0.12915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C9H14N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.10429999999985</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/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/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-10954.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=000254490.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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="34">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 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="34">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 6 6 7 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 28 10 11 10 11 17 19 18 20 17 18 12 12 13 14 15 21 22 16 23 24 17 25 18 26 27 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4132 0.9947 1.2092 1.2067 1.2147 1.2113 1.3673 1.4563 1.3706 1.4558 1.2055 1.2103 1.5638 1.5753 1.5304 1.5363 1.5368 1.1175 1.1195 1.5275 1.1165 1.1223 1.536 1.1318 1.5054 1.1186 1.1159 1.0953 1.0947 1.0951 1.0958 1.0952 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">15 17 18 2 2 4 3 3 5 10 10 10 11 11 13 12 12 12 15 15 21 12 12 12 16 16 23 1 1 1 13 13 17 14 14 14 18 18 26 6 6 8 7 7 9 6 6 6 29 29 30 7 7 7 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 6 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">28 19 20 4 12 12 5 12 12 11 13 14 13 14 14 15 21 22 21 22 22 16 23 24 23 24 24 13 17 25 17 25 25 18 26 27 26 27 27 8 15 15 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.7979 116.9016 116.8818 126.9384 117.3108 115.7109 127.7663 116.6594 115.5742 107.8574 108.2942 107.4272 108.3952 108.6162 115.9854 114.0234 109.33 109.6553 109.9578 108.4578 105.0267 114.5972 109.5645 107.9521 109.9243 110.6863 103.5221 112.0789 109.1361 103.3389 108.8503 112.6674 110.656 111.9369 112.6851 110.504 107.8977 109.7417 103.7276 123.906 109.2073 126.8781 122.4749 108.5952 128.9283 102.552 108.4803 110.3703 111.9736 112.1715 110.9333 102.3977 110.0252 109.0595 112.0486 112.0549 110.9027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">28 28 28 19 19 17 17 17 20 20 18 18 18 2 2 2 4 4 4 3 3 3 5 5 5 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 12 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 1 1 13 13 25 25 14 14 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 15 15 17 17 19 19 19 18 18 20 20 20 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">13 17 25 8 15 29 30 31 9 16 32 33 34 11 13 14 11 13 14 10 13 14 10 13 14 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 1 17 25 1 17 25 1 17 25 18 26 27 18 26 27 18 26 27 6 8 6 8 6 8 7 9 7 9 7 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-76.2537 44.3973 162.1732 2.792 -178.2085 -166.625 74.7812 -46.9499 -1.3044 178.2663 171.9444 52.6558 -69.1934 -26.9929 -144.103 89.921 155.1423 38.0321 -87.9439 104.0962 -138.8591 -12.0427 -75.9896 41.0551 167.8715 -168.4202 68.0497 -46.5986 74.8161 -48.714 -163.3623 -47.6194 -171.1494 74.2023 58.4904 -65.5958 -177.6813 174.9064 50.8202 -61.2653 -62.7748 173.139 61.0535 -55.776 -176.5925 60.2778 67.4137 -53.4028 -176.5326 -178.2558 60.9277 -62.202 117.311 -4.5213 -120.0471 -118.7944 119.3734 3.8476 -5.0464 -126.8786 117.5956 160.8412 -20.1969 -76.5513 102.4106 47.7751 -133.263 150.1745 -30.2911 -85.2857 94.2487 27.1002 -153.3654</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9726 LenP2D= 31290.</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= 228 RedAO= T EigKep= 1.70D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 37 out of a maximum of 173</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="96">0.00064 0.00088 0.00111 0.00163 0.00362 0.00562 0.00644 0.00843 0.00900 0.01003 0.01360 0.02098 0.02138 0.03482 0.03573 0.03773 0.04236 0.04526 0.04644 0.04843 0.04969 0.05225 0.05484 0.05693 0.06088 0.06316 0.06777 0.07906 0.08551 0.08964 0.09185 0.10084 0.10185 0.10196 0.10636 0.10668 0.12330 0.12564 0.13551 0.14472 0.15957 0.16002 0.16008 0.16021 0.16145 0.16312 0.16482 0.16746 0.18002 0.18399 0.18916 0.23141 0.23864 0.24226 0.24537 0.24848 0.25036 0.25066 0.25179 0.25932 0.25986 0.26966 0.27561 0.27811 0.28745 0.29012 0.30034 0.30789 0.31127 0.31491 0.31726 0.31874 0.31903 0.32019 0.32612 0.33604 0.34054 0.34195 0.34223 0.34225 0.34266 0.34325 0.35713 0.37440 0.37998 0.43383 0.45821 0.47928 0.49265 0.51124 0.68391 0.83847 0.95373 0.99275 1.00665 1.02357</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.50588867D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00246697 0.00000244 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">2.75403 1.88383 2.42493 2.40262 2.41766 2.42082 2.60412 2.81372 2.62498 2.80900 2.37275 2.37054 2.99621 3.03442 2.89555 2.90620 2.93431 2.08576 2.08235 2.92022 2.08264 2.08397 2.89253 2.08898 2.87496 2.08590 2.09389 2.07504 2.08296 2.08295 2.07539 2.08363 2.08347 1.89206 2.02536 2.02556 2.19188 2.02282 2.06810 2.20035 2.06914 2.01288 1.76411 1.90042 1.88538 1.89299 1.90359 2.08954 1.96340 1.87928 1.91048 1.93497 1.89774 1.87593 2.02172 1.86922 1.87871 1.89080 1.93130 1.86521 1.93659 1.90879 1.89753 1.92447 1.89974 1.89605 2.01539 1.96988 1.87333 1.90608 1.85244 1.83353 2.17489 1.96158 2.14670 2.14743 1.92634 2.20882 1.82591 1.91646 1.91976 1.94346 1.94445 1.91226 1.82608 1.92220 1.92040 1.94270 1.94248 1.90880 -1.99986 0.12688 2.19462 0.00750 -3.13937 -3.11511 1.08076 -1.02496 0.01591 -3.09101 -3.13751 1.05625 -1.04926 -1.05928 -3.05033 0.93810 2.11023 0.11918 -2.17557 1.90115 -2.38542 -0.08254 -1.19966 0.79696 3.09984 -3.06820 1.07783 -0.95640 1.30973 -0.82742 -2.86165 -0.88862 -3.02578 1.22318 0.88045 -1.23090 3.05200 2.78356 0.67220 -1.32809 -1.30627 2.86556 0.86527 -0.78391 -2.90147 1.30347 1.32152 -0.79604 -2.87429 -2.90299 1.26264 -0.81561 1.35425 -0.85562 -2.86748 -2.82922 1.24409 -0.76777 -0.78983 -2.99970 1.27162 3.10961 -0.03717 -1.03955 2.09686 1.04094 -2.10583 -2.82059 0.35719 -0.57877 2.59901 1.38955 -1.71586</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00010 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">-0.00019 0.00000 -0.00001 0.00000 -0.00003 0.00012 -0.00018 0.00003 0.00002 -0.00001 0.00011 -0.00003 -0.00001 -0.00048 0.00011 0.00014 -0.00017 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00008 0.00009 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00013 0.00017 -0.00004 0.00014 0.00000 -0.00013 0.00006 0.00005 -0.00009 -0.00004 -0.00008 -0.00002 -0.00002 0.00010 0.00006 0.00021 -0.00012 -0.00007 -0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00014 0.00021 0.00000 -0.00026 0.00005 -0.00003 -0.00001 -0.00002 0.00008 -0.00006 0.00001 0.00012 -0.00014 -0.00004 -0.00006 0.00010 -0.00006 0.00000 -0.00007 0.00006 0.00003 0.00003 -0.00003 -0.00004 0.00005 -0.00003 0.00002 0.00003 -0.00148 -0.00127 -0.00154 0.00012 0.00013 -0.00105 -0.00109 -0.00109 0.00003 0.00010 0.00123 0.00131 0.00126 0.00152 0.00139 0.00159 0.00178 0.00165 0.00186 0.00090 0.00099 0.00096 0.00077 0.00086 0.00083 0.00011 0.00022 0.00020 -0.00007 0.00003 0.00002 -0.00013 -0.00003 -0.00004 -0.00062 -0.00060 -0.00051 -0.00050 -0.00048 -0.00039 -0.00044 -0.00042 -0.00033 0.00024 0.00019 0.00039 0.00010 0.00005 0.00024 0.00023 0.00017 0.00037 -0.00019 -0.00017 -0.00008 -0.00025 -0.00023 -0.00013 -0.00026 -0.00024 -0.00015 0.00027 0.00028 0.00032 0.00033 0.00028 0.00029 -0.00113 -0.00104 -0.00115 -0.00107 -0.00119 -0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00006 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00002 -0.00010 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00012 0.00004 0.00001 0.00006 -0.00002 0.00000 -0.00002 0.00008 -0.00006 0.00004 0.00010 -0.00003 0.00001 -0.00008 0.00003 -0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00016 0.00008 0.00006 0.00008 -0.00008 0.00005 -0.00004 -0.00010 0.00001 0.00001 -0.00002 0.00002 -0.00008 0.00006 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00006 -0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00011 -0.00007 -0.00003 -0.00047 -0.00048 -0.00048 -0.00004 -0.00007 0.00100 0.00106 0.00105 0.00101 0.00097 0.00098 0.00128 0.00124 0.00125 -0.00039 -0.00037 -0.00026 -0.00032 -0.00031 -0.00020 0.00031 0.00022 0.00019 0.00028 0.00019 0.00017 0.00019 0.00010 0.00007 -0.00061 -0.00054 -0.00048 -0.00066 -0.00059 -0.00053 -0.00055 -0.00048 -0.00042 0.00039 0.00036 0.00037 0.00042 0.00039 0.00041 0.00048 0.00045 0.00046 -0.00077 -0.00097 -0.00085 -0.00081 -0.00101 -0.00089 -0.00089 -0.00109 -0.00097 0.00024 0.00028 0.00030 0.00034 0.00014 0.00018 -0.00094 -0.00096 -0.00073 -0.00076 -0.00084 -0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">-0.00013 0.00001 -0.00001 0.00001 -0.00004 0.00016 -0.00021 0.00004 0.00002 -0.00002 0.00010 -0.00004 -0.00007 -0.00051 0.00018 0.00015 -0.00015 0.00003 -0.00005 -0.00009 0.00004 0.00000 0.00009 0.00006 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00008 0.00003 0.00001 -0.00005 0.00003 -0.00015 0.00022 -0.00007 0.00014 0.00001 -0.00025 0.00009 0.00006 -0.00003 -0.00006 -0.00009 -0.00005 0.00007 0.00004 0.00010 0.00031 -0.00016 -0.00006 -0.00013 0.00004 -0.00004 0.00001 -0.00004 0.00019 0.00020 -0.00017 -0.00018 0.00010 0.00005 -0.00010 0.00003 0.00004 -0.00015 0.00002 0.00013 -0.00015 -0.00002 -0.00015 0.00016 -0.00004 0.00001 -0.00007 0.00006 0.00001 0.00002 -0.00002 -0.00007 0.00011 -0.00007 0.00003 0.00002 -0.00151 -0.00128 -0.00142 0.00005 0.00010 -0.00152 -0.00157 -0.00156 -0.00001 0.00004 0.00224 0.00237 0.00232 0.00253 0.00236 0.00257 0.00307 0.00289 0.00311 0.00052 0.00062 0.00070 0.00045 0.00055 0.00063 0.00042 0.00044 0.00039 0.00021 0.00022 0.00018 0.00006 0.00007 0.00003 -0.00123 -0.00115 -0.00100 -0.00116 -0.00107 -0.00092 -0.00099 -0.00091 -0.00076 0.00063 0.00055 0.00076 0.00052 0.00044 0.00065 0.00070 0.00062 0.00083 -0.00096 -0.00114 -0.00092 -0.00106 -0.00124 -0.00102 -0.00115 -0.00133 -0.00111 0.00051 0.00056 0.00062 0.00067 0.00042 0.00047 -0.00206 -0.00201 -0.00189 -0.00183 -0.00203 -0.00197</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">2.75390 1.88385 2.42492 2.40263 2.41762 2.42097 2.60391 2.81376 2.62499 2.80898 2.37285 2.37050 2.99614 3.03391 2.89573 2.90635 2.93416 2.08579 2.08230 2.92013 2.08268 2.08396 2.89262 2.08903 2.87491 2.08591 2.09390 2.07503 2.08294 2.08294 2.07539 2.08364 2.08346 1.89212 2.02544 2.02559 2.19189 2.02277 2.06813 2.20021 2.06936 2.01281 1.76425 1.90042 1.88513 1.89309 1.90365 2.08951 1.96334 1.87919 1.91044 1.93504 1.89777 1.87603 2.02203 1.86906 1.87865 1.89068 1.93135 1.86517 1.93660 1.90874 1.89772 1.92466 1.89957 1.89587 2.01549 1.96992 1.87323 1.90611 1.85247 1.83338 2.17491 1.96171 2.14655 2.14742 1.92620 2.20898 1.82587 1.91647 1.91969 1.94352 1.94447 1.91229 1.82606 1.92213 1.92051 1.94264 1.94251 1.90883 -2.00137 0.12560 2.19320 0.00755 -3.13928 -3.11663 1.07919 -1.02653 0.01589 -3.09098 -3.13527 1.05862 -1.04695 -1.05675 -3.04797 0.94067 2.11330 0.12208 -2.17246 1.90166 -2.38480 -0.08184 -1.19921 0.79751 3.10047 -3.06778 1.07827 -0.95601 1.30994 -0.82720 -2.86147 -0.88856 -3.02570 1.22321 0.87922 -1.23205 3.05100 2.78240 0.67113 -1.32901 -1.30726 2.86466 0.86452 -0.78328 -2.90092 1.30423 1.32204 -0.79560 -2.87364 -2.90229 1.26326 -0.81478 1.35329 -0.85676 -2.86841 -2.83028 1.24286 -0.76879 -0.79099 -3.00104 1.27050 3.11012 -0.03661 -1.03893 2.09753 1.04136 -2.10536 -2.82265 0.35518 -0.58065 2.59718 1.38752 -1.71783</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000095 0.000012 0.008902 0.002466</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">-1.270723e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 6 6 7 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 28 10 11 10 11 17 19 18 20 17 18 12 12 13 14 15 21 22 16 23 24 17 25 18 26 27 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4574 0.9969 1.2832 1.2714 1.2794 1.281 1.378 1.489 1.3891 1.4865 1.2556 1.2544 1.5855 1.6057 1.5323 1.5379 1.5528 1.1037 1.1019 1.5453 1.1021 1.1028 1.5307 1.1054 1.5214 1.1038 1.108 1.0981 1.1023 1.1022 1.0982 1.1026 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">15 17 18 2 2 4 3 3 5 10 10 10 11 11 13 12 12 12 15 15 21 12 12 12 16 16 23 1 1 1 13 13 17 14 14 14 18 18 26 6 6 8 7 7 9 6 6 6 29 29 30 7 7 7 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 6 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">28 19 20 4 12 12 5 12 12 11 13 14 13 14 14 15 21 22 21 22 22 16 23 24 23 24 24 13 17 25 17 25 25 18 26 27 26 27 27 8 15 15 9 16 16 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">108.407 116.0444 116.0558 125.5855 115.8992 118.4936 126.0709 118.5527 115.3295 101.0759 108.8859 108.0243 108.4606 109.068 119.7218 112.4944 107.6746 109.4627 110.8659 108.7322 107.4831 115.8361 107.0984 107.6423 108.335 110.6556 106.8686 110.9585 109.3655 108.7206 110.2638 108.8472 108.6357 115.4734 112.8656 107.334 109.2101 106.1369 105.0538 124.6118 112.3905 122.997 123.0387 110.3714 126.5562 104.6168 109.8048 109.9944 111.3522 111.4089 109.5646 104.6267 110.1341 110.0308 111.3087 111.2961 109.3664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">28 28 28 19 19 17 17 17 20 20 18 18 18 2 2 2 4 4 4 3 3 3 5 5 5 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 12 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 1 1 13 13 25 25 14 14 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 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 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">15 15 15 17 17 19 19 19 18 18 20 20 20 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">13 17 25 8 15 29 30 31 9 16 32 33 34 11 13 14 11 13 14 10 13 14 10 13 14 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 1 17 25 1 17 25 1 17 25 18 26 27 18 26 27 18 26 27 6 8 6 8 6 8 7 9 7 9 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-114.5838 7.2697 125.7426 0.4297 -179.8728 -178.4829 61.9232 -58.7262 0.9114 -177.102 -179.7662 60.5185 -60.1184 -60.6924 -174.771 53.7492 120.9073 6.8288 -124.6511 108.9277 -136.6745 -4.7293 -68.7353 45.6625 177.6076 -175.7947 61.7552 -54.7977 75.0422 -47.4079 -163.9607 -50.914 -173.3641 70.083 50.4463 -70.5253 174.8665 159.4861 38.5144 -76.0938 -74.8437 164.1847 49.5765 -44.9146 -166.2417 74.6834 75.7175 -45.6097 -164.6846 -166.3291 72.3437 -46.7311 77.5929 -49.0233 -164.2947 -162.1024 71.2814 -43.9901 -45.2542 -171.8704 72.8582 178.1675 -2.1295 -59.5619 120.1412 59.6417 -120.6552 -161.6079 20.4654 -33.161 148.9122 79.6153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.590135"
                                 y3="0.02495"
                                 z3="-1.860194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.253782"
                                 y3="3.297265"
                                 z3="1.729064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.169376"
                                 y3="3.013727"
                                 z3="-1.451015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.242148"
                                 y3="1.331495"
                                 z3="2.644975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.017719"
                                 y3="2.664479"
                                 z3="-0.366869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.662956"
                                 y3="-2.710662"
                                 z3="0.423567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.627652"
                                 y3="-1.591009"
                                 z3="0.263881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.366351"
                                 y3="-1.819719"
                                 z3="-0.787323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.725626"
                                 y3="-1.728152"
                                 z3="-0.955937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.138278"
                                 y3="2.093794"
                                 z3="1.704948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.843378"
                                 y3="2.483448"
                                 z3="-0.602072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.121328"
                                 y3="1.425634"
                                 z3="0.315143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.066632"
                                 y3="0.239902"
                                 z3="0.521258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.247439"
                                 y3="1.096273"
                                 z3="-0.299905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.191283"
                                 y3="-0.68099"
                                 z3="-0.70275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.11905"
                                 y3="0.170992"
                                 z3="0.547139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.226384"
                                 y3="-1.77413"
                                 z3="-0.398002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.407268"
                                 y3="-1.128986"
                                 z3="-0.155257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.491578"
                                 y3="-3.85144"
                                 z3="0.788036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.069644"
                                 y3="-2.86782"
                                 z3="-0.278073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.075295"
                                 y3="0.618257"
                                 z3="0.818219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.718533"
                                 y3="-0.372352"
                                 z3="1.391462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.79729"
                                 y3="2.043343"
                                 z3="-0.517288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.072553"
                                 y3="0.655038"
                                 z3="-1.31686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.202337"
                                 y3="-1.140767"
                                 z3="-1.005162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.658157"
                                 y3="-0.068402"
                                 z3="1.537896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.077772"
                                 y3="0.674849"
                                 z3="0.815887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.560576"
                                 y3="0.242529"
                                 z3="-1.844043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.929143"
                                 y3="-4.299974"
                                 z3="1.613925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.557441"
                                 y3="-4.522182"
                                 z3="-0.074606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.486371"
                                 y3="-3.515932"
                                 z3="1.099637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.102011"
                                 y3="-2.932163"
                                 z3="0.083529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.017552"
                                 y3="-2.849183"
                                 z3="-1.371864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.441195"
                                 y3="-3.665612"
                                 z3="0.12915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.10429999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.195272 0.000000 3.334482 3.220615 0.000000 5.035958 2.168705 4.447065 0.000000 3.062672 3.154849 2.171110 3.994377 0.000000 3.564329 6.439984 6.205922 4.990301 5.444519 0.000000 5.860744 6.117596 6.209822 5.066782 7.097692 5.410144 0.000000 2.776472 6.754339 5.832953 5.893393 4.701449 2.271913 7.076257 0.000000 3.858150 5.884758 5.130453 4.952647 5.801279 3.788251 2.263729 5.095591 0.000000 4.469649 1.209242 3.301671 1.214718 3.044081 5.288589 5.275432 5.814587 4.920087 0.000000 2.860897 2.701898 1.206722 3.612295 1.211268 5.357464 6.110743 4.991689 4.945966 2.537286 0.000000 2.975130 2.375475 2.375639 2.359893 2.365624 4.415577 4.812236 4.719949 3.869528 1.563775 1.575313 0.000000 2.447769 3.542564 3.519806 2.722986 2.751710 3.011806 5.045273 3.353078 3.721834 2.507956 2.518970 1.530374 0.000000 3.410874 3.154114 2.647461 3.120618 3.622846 4.846294 3.633834 5.479749 2.938778 2.498944 2.527266 1.536322 2.600501 0.000000 1.413192 4.881439 3.905781 4.160779 3.462366 2.368678 4.998464 2.456578 3.109503 3.906938 3.185097 2.572698 1.536807 3.044390 0.000000 4.424323 3.827500 4.160608 3.044740 4.915867 4.756340 2.336827 5.986096 2.453725 2.993517 3.929901 2.578225 3.186532 1.527526 3.639560 0.000000 2.404061 6.032800 5.316361 4.999827 4.443620 1.367304 5.894180 1.205477 3.991464 4.997485 4.481219 3.895937 2.499278 4.507359 1.535988 4.853822 0.000000 4.496400 5.270661 5.047787 4.310802 5.832295 4.404936 1.370576 5.849042 1.210258 4.358324 4.880166 3.625073 3.794668 2.513544 3.667427 1.505448 4.684642 0.000000 4.780389 7.715343 7.585281 6.146893 6.634421 1.456306 6.544407 2.715672 5.033349 6.565263 6.691769 5.804242 4.340590 6.296327 3.736972 6.123388 2.406705 5.683331 0.000000 6.550139 7.523143 7.344228 6.389693 8.226190 5.777517 1.455788 7.526744 2.693095 6.633674 7.271783 6.029088 6.056253 4.866143 5.713137 3.704075 6.391440 2.408759 6.719653 0.000000 2.785909 3.664877 3.810542 3.035834 2.365327 3.377495 6.140989 3.191914 4.806274 2.804176 2.648355 2.173230 1.117470 3.538257 2.186977 4.226826 2.688036 4.908552 4.489142 7.149466 0.000000 3.389809 3.811228 4.454972 2.323208 3.741919 2.701194 4.652514 3.721950 3.649985 2.629501 3.485019 2.178961 1.119501 2.980374 2.168980 3.009980 2.727779 3.568679 3.951185 5.651668 1.775026 0.000000 4.165568 3.000139 2.383541 3.595150 3.868169 5.954752 4.143545 6.454406 3.797594 2.773662 2.678434 2.180734 3.540201 1.116482 4.048204 2.177667 5.547728 3.250663 7.405858 5.416672 4.337207 3.975962 0.000000 2.789647 4.114536 2.669045 4.104059 3.806589 4.673332 3.751266 5.109667 2.497271 3.474797 2.743136 2.163932 2.850812 1.122262 2.699455 2.191791 4.198588 2.512673 6.118984 4.740481 3.803796 3.405661 1.758394 0.000000 2.003986 5.232606 4.178480 4.430931 4.264144 2.576673 4.059803 3.243365 2.016057 4.233568 3.702479 2.887245 2.232311 2.757460 1.131752 3.085318 2.206028 2.744543 3.975416 4.664889 3.150691 2.569188 3.791449 2.224279 0.000000 4.701822 3.651921 4.666153 2.278249 4.960729 4.387831 2.796490 5.806844 2.996419 2.648213 4.165223 2.625611 2.924565 2.214197 3.676284 1.118629 4.663354 2.133723 5.665154 4.117008 3.863690 2.400517 2.950018 3.002654 3.328445 0.000000 5.419699 3.960540 4.599257 3.437661 5.596568 5.838673 2.396078 7.093650 3.277510 3.382966 4.545003 3.323953 4.177567 2.184653 4.729629 1.115906 5.967001 2.155578 7.176749 3.838107 5.153378 3.979931 2.299949 2.927440 4.167949 1.757562 0.000000 0.994664 5.478970 3.681283 5.402998 2.888352 3.830028 6.789652 2.453324 4.800400 4.827663 3.084312 3.465798 2.797593 4.196930 2.007586 5.255642 2.503923 5.423332 4.867564 7.489082 2.732089 3.773552 4.898388 3.694281 2.859811 5.415893 6.249248 0.000000 5.557823 7.905470 8.122860 6.122990 7.241201 2.003427 6.327644 3.739415 5.155172 6.720326 7.218334 6.143095 4.748507 6.547740 4.359870 6.124985 3.242852 5.655938 1.095266 6.451059 4.984326 4.115979 7.659376 6.492444 4.452198 5.548036 7.103163 5.743743 0.000000 4.980001 8.502938 8.024169 7.035578 7.212823 2.080837 6.852862 2.909572 5.189221 7.362394 7.231534 6.439182 5.025436 6.789323 4.125010 6.654473 2.786750 6.014035 1.094707 6.833489 5.239629 4.769908 7.890866 6.443885 4.224502 6.340945 7.717366 5.082656 1.815288 0.000000 4.989404 7.797729 7.755303 6.307731 6.519590 2.104845 7.417084 2.540111 5.881025 6.706229 6.773019 6.029761 4.505102 6.755746 4.068528 6.731969 2.619993 6.481300 1.095114 7.707885 4.377425 4.198593 7.838180 6.634775 4.566888 6.208357 7.793018 4.862960 1.817738 1.803967 0.000000 7.570165 8.063429 8.092957 6.953996 9.067294 6.777128 2.001238 8.585399 3.732306 7.247613 8.071341 6.806417 6.950234 5.588653 6.729901 4.329268 7.434937 3.251170 7.681406 1.095754 8.041080 6.491691 6.003151 5.573655 5.703548 4.709187 4.200527 8.515248 7.324626 7.824345 8.667962 0.000000 6.320226 7.846053 7.204883 6.918579 8.236199 5.959105 2.100163 7.478202 2.585078 6.996325 7.256595 6.184689 6.243019 4.938547 5.681614 4.050721 6.410217 2.651834 6.930978 1.095189 7.344548 6.016740 5.440283 4.577730 4.567343 4.665425 4.253027 7.283777 6.810500 6.907412 7.928539 1.816895 0.000000 6.549200 7.823106 7.755431 6.444715 8.373520 5.201055 2.087318 7.112660 2.806126 6.823720 7.530152 6.216667 5.977231 5.260437 5.573139 4.079499 5.998087 2.753972 5.972140 1.094190 7.018405 5.453653 5.975991 5.135117 4.575678 4.254845 4.409454 7.428884 5.607807 6.062909 6.996815 1.816133 1.803271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3256401 0.2960019 0.1971307</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.82171 -18.78788 -18.78387 -18.77329 -14.25088 -14.23969 -10.05116 -10.04148 -10.03067 -9.97655 -9.96320 -9.96111 -9.94370 -9.94100 -9.93894 -1.21244 -1.19694 -1.05452 -1.05122 -1.04570 -1.03465 -0.97338 -0.97237 -0.95804 -0.83116 -0.74916 -0.72588 -0.68694 -0.67831 -0.65638 -0.61889 -0.61058 -0.54344 -0.53917 -0.53574 -0.52871 -0.51769 -0.51358 -0.49876 -0.48388 -0.47991 -0.47748 -0.46703 -0.45689 -0.45025 -0.44892 -0.43546 -0.42538 -0.41674 -0.41346 -0.40432 -0.39792 -0.38484 -0.37780 -0.37041 -0.36776 -0.35032 -0.33379 -0.32452 -0.32438 -0.31236 -0.30045 -0.29568 -0.28869 -0.28219 -0.28069 -0.27757 -0.27020 -0.26598 -0.26347 -0.25063 -0.23761</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.13796 -0.12722 -0.05963 -0.05427 0.02016 0.02727 0.03620 0.04188 0.04880 0.06580 0.07707 0.08348 0.08830 0.09983 0.10492 0.11673 0.12963 0.13304 0.14549 0.14641 0.15403 0.16019 0.16257 0.16874 0.17228 0.18567 0.19035 0.19196 0.19765 0.20138 0.21454 0.21989 0.22752 0.22997 0.23331 0.24862 0.26306 0.26749 0.27481 0.27873 0.27984 0.29908 0.30406 0.30444 0.31478 0.31775 0.33656 0.34455 0.34830 0.35871 0.37126 0.37588 0.39154 0.40542 0.41703 0.42583 0.43396 0.44854 0.46218 0.47234 0.48952 0.49611 0.51636 0.53099 0.53469 0.54171 0.55573 0.55982 0.56646 0.58501 0.59754 0.60854 0.62519 0.63874 0.65087 0.66853 0.67855 0.68262 0.70135 0.71304 0.72733 0.72920 0.74302 0.74858 0.76480 0.77766 0.78635 0.79089 0.80442 0.81569 0.82132 0.83578 0.84516 0.85020 0.86587 0.88703 0.90746 0.92236 0.93985 0.94548 0.96581 0.99537 1.01478 1.02669 1.03425 1.04779 1.04848 1.05488 1.07804 1.09394 1.10226 1.11920 1.14779 1.19333 1.22181 1.25395 1.27984 1.29462 1.36899 1.38744 1.41594 1.48563 1.60995 1.63322 1.64843 1.67844 1.70590 1.73213 1.75735 1.76140 1.84568 22.36183 22.41108 22.49426 22.49739 22.50941 22.59354 22.61968 22.64447 22.65497 31.24701 31.31263 41.44656 41.47308 41.48034 41.48975 41.51600 41.53409 41.53934 41.55274 41.59394</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="228">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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13226 0.85952 0.93959 0.90349 1.07341 1.26351 1.13381 0.28198 0.46433 0.38040 1.13263 0.85887 0.98687 0.90938 1.04061 0.93399 1.36836 0.33387 0.15754 0.41682 1.13261 0.85888 0.98616 0.91429 1.22035 1.10972 1.01761 0.32858 0.31891 0.25075 1.13261 0.85889 0.98328 0.91655 1.05865 1.19413 1.09576 0.34330 0.32142 0.26281 1.13260 0.85888 0.98366 0.91223 0.93985 1.19340 1.21674 0.17456 0.37333 0.38633 1.13235 0.85932 0.95009 0.87277 1.20783 1.04852 1.18615 0.40316 0.21221 0.37693 1.13236 0.85930 0.95219 0.87289 1.11058 1.09731 1.23136 0.27953 0.27690 0.43613 1.13246 0.85921 0.97541 0.83112 1.08341 1.22728 1.09998 0.20096 0.41972 0.36396 1.13244 0.85923 0.97134 0.83975 1.17596 1.18798 1.05358 0.35501 0.35622 0.29072 1.15955 0.83053 0.90594 0.54081 0.97946 0.97503 1.01411 0.29142 0.04965 0.15153 1.15954 0.83053 0.90479 0.53596 0.97696 1.00007 0.99040 0.05273 0.22885 0.17647 1.17458 0.81357 0.75528 0.54128 0.90602 0.83119 0.74128 0.00306 0.01979 -0.03727 1.17422 0.81415 0.71939 0.66842 0.90858 0.86872 0.91581 0.20197 0.11820 0.16126 1.17421 0.81420 0.71678 0.68538 0.84218 0.93440 0.91205 0.07728 0.19415 0.16104 1.17434 0.81391 0.73780 0.60646 0.95170 0.84768 0.78546 0.18856 0.05380 0.04245 1.17417 0.81416 0.71855 0.68532 0.93569 0.86033 0.91174 0.18715 0.09888 0.14550 1.17455 0.81378 0.80626 0.23658 0.88134 0.83826 0.75765 0.09251 0.09302 0.14857 1.17457 0.81394 0.80986 0.20471 0.79040 0.88452 0.79753 0.06889 0.07083 0.12601 1.17433 0.81430 0.75389 0.66791 0.90613 0.78230 0.96078 0.14534 0.09984 0.19648 1.17433 0.81431 0.75401 0.66863 0.94866 0.74733 0.95326 0.19059 0.08029 0.17517 0.50150 0.22123 0.49776 0.22062 0.50268 0.20948 0.49742 0.20619 0.49086 0.16194 0.49691 0.22994 0.50207 0.22237 0.47529 0.16316 0.51463 0.25020 0.51371 0.24162 0.51168 0.24167 0.51408 0.24716 0.51208 0.24210 0.51400 0.24518</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1072 -5.4802 1.9499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5947</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.7010 -114.9552 -127.3573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3643 -7.6564 -5.5537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.9701 1.7159 -10.6861 -0.3643 -7.6564 -5.5537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">78.9578 -98.3358 -27.6982 15.6389 -28.4581 -1.4792 -2.3749 -8.9418 7.0639 13.0108</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2938.7800 -3086.3799 -1004.0340 -120.4211 -170.8587 123.7293 -158.8139 -97.7619 -135.1884 -865.1609 -638.9182 -728.9244 -57.6351 -80.8062 13.2620</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.789854"
                                 y3="0.290991"
                                 z3="-1.695205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.079834"
                                 y3="2.915717"
                                 z3="1.734146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.771921"
                                 y3="3.197206"
                                 z3="-0.990603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.36868"
                                 y3="1.005933"
                                 z3="2.754491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.118491"
                                 y3="2.414989"
                                 z3="0.667828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.732615"
                                 y3="-2.821224"
                                 z3="0.247021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.537467"
                                 y3="-1.378218"
                                 z3="0.547984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.398923"
                                 y3="-1.79178"
                                 z3="-1.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.795067"
                                 y3="-1.604509"
                                 z3="-0.973865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.515429"
                                 y3="1.763284"
                                 z3="1.73387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.060688"
                                 y3="2.387098"
                                 z3="-0.05421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.001141"
                                 y3="1.244361"
                                 z3="0.326703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.755313"
                                 y3="-0.072557"
                                 z3="0.529981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.178273"
                                 y3="1.30285"
                                 z3="-0.661252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.207815"
                                 y3="-0.710886"
                                 z3="-0.811239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491618"
                                 y3="0.643188"
                                 z3="-0.183792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.233807"
                                 y3="-1.816909"
                                 z3="-0.552447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.527012"
                                 y3="-0.875753"
                                 z3="-0.261983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.66414"
                                 y3="-3.942917"
                                 z3="0.548768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.728539"
                                 y3="-2.851979"
                                 z3="0.515115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.623567"
                                 y3="0.136397"
                                 z3="1.178605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.109027"
                                 y3="-0.788784"
                                 z3="1.06251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.378714"
                                 y3="2.367457"
                                 z3="-0.863798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.840498"
                                 y3="0.854576"
                                 z3="-1.610514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.327264"
                                 y3="-1.155585"
                                 z3="-1.310106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.787343"
                                 y3="0.961617"
                                 z3="0.830872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.302598"
                                 y3="1.00466"
                                 z3="-0.846662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.754773"
                                 y3="0.075612"
                                 z3="-1.822943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.091852"
                                 y3="-4.60855"
                                 z3="1.208439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.949911"
                                 y3="-4.452736"
                                 z3="-0.385781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.567124"
                                 y3="-3.558354"
                                 z3="1.050446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.555022"
                                 y3="-3.04012"
                                 z3="1.213453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.984758"
                                 y3="-3.17879"
                                 z3="-0.506303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.805691"
                                 y3="-3.359785"
                                 z3="0.840766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.10429999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.185050 0.000000 3.158913 3.306432 0.000000 4.997019 2.279061 4.486466 0.000000 3.194259 3.408380 2.274975 3.539155 0.000000 3.668979 6.560023 6.219015 5.034876 5.267248 0.000000 6.016519 5.087713 6.470902 4.538069 6.811215 5.472349 0.000000 2.717207 7.057197 5.638437 6.022234 4.710042 2.332633 7.123377 0.000000 4.118848 5.317643 5.444830 4.769657 5.845294 3.926257 2.324476 5.197568 0.000000 4.386403 1.283220 3.337088 1.279368 2.915253 5.318096 4.517530 5.961824 4.506810 0.000000 2.760111 2.838924 1.271414 3.440858 1.281040 5.260118 5.973548 4.884950 4.993399 2.463842 0.000000 2.864383 2.436782 2.479219 2.466999 2.445318 4.420547 4.408229 4.753069 3.609114 1.585526 1.605748 0.000000 2.480705 3.707771 3.606079 2.715685 2.839919 2.930931 4.486986 3.513719 3.333597 2.536622 2.546456 1.532259 0.000000 3.301922 2.889458 2.738669 3.522911 3.724508 5.128959 3.770435 5.536788 2.988461 2.527444 2.560671 1.537893 2.655097 0.000000 1.457369 4.986439 3.936414 4.259957 3.576040 2.418441 4.981016 2.452098 3.137246 3.945715 3.192530 2.565049 1.552769 3.125867 0.000000 4.554054 3.291809 4.221923 3.643070 5.011750 5.480136 2.390686 6.428566 2.482245 2.972770 3.959405 2.612372 3.400636 1.545315 3.989111 0.000000 2.438490 6.213412 5.241225 5.067269 4.405829 1.378039 5.891605 1.255606 4.056419 5.059974 4.392963 3.890922 2.529893 4.624611 1.530660 5.340190 0.000000 4.695822 4.522621 5.291771 4.159117 5.768382 4.710452 1.389078 6.044014 1.254434 3.872262 4.853963 3.349844 3.470733 2.593227 3.778597 1.521365 4.861640 0.000000 4.870910 7.903374 7.545297 6.209213 6.382387 1.488954 6.711007 2.761829 5.260331 6.638890 6.557722 5.836170 4.315513 6.614102 3.796909 6.939080 2.432646 6.083820 0.000000 6.724316 6.462816 7.688560 5.584527 7.870961 5.467816 1.486459 7.367544 2.740721 5.754137 7.121007 5.541569 5.275446 5.015008 5.541758 3.772882 6.144967 2.439880 6.485184 0.000000 2.882765 3.916839 3.846988 2.684875 2.387011 3.102783 5.415535 3.420927 4.398970 2.744155 2.627226 2.143128 1.103739 3.549084 2.202321 4.364368 2.680362 4.508553 4.256793 6.165683 0.000000 3.405302 3.948141 4.532418 2.512372 3.802352 2.726146 3.729489 4.020626 2.904790 2.711775 3.498421 2.165000 1.101931 3.000572 2.173554 3.219809 2.860038 2.951364 4.091587 4.391278 1.778558 0.000000 3.878501 2.671934 2.308635 3.995739 3.818191 6.151155 4.547903 6.336357 3.995245 2.803242 2.570312 2.139240 3.528508 1.102084 4.021081 2.161958 5.536802 3.492733 7.626325 5.887749 4.261776 3.985711 0.000000 2.691384 3.936031 2.910687 4.393038 4.047387 4.856218 4.113165 5.032379 2.713600 3.480851 2.895723 2.146919 2.826289 1.102787 2.699092 2.192354 4.208050 2.767111 6.321464 5.157289 3.790327 3.278305 1.770896 0.000000 2.092857 5.274742 4.387093 4.655904 4.457546 2.678434 4.293974 3.150256 2.195195 4.300665 3.829594 2.923480 2.177635 2.954920 1.105439 3.528493 2.155529 3.053483 4.084803 4.760118 3.089224 2.410700 3.939718 2.344069 0.000000 5.270819 2.747726 4.580829 3.090664 5.119188 5.922904 2.473366 7.019692 3.290394 2.572872 4.197941 2.845532 3.702765 2.220807 4.631964 1.103809 5.903027 2.153609 7.338440 3.940693 4.500893 3.392127 2.613911 3.124425 4.332102 0.000000 5.211757 3.905559 4.629220 4.645017 5.802665 6.417702 2.770976 7.263639 3.016056 3.873366 4.645146 3.511960 4.418392 2.153150 4.825783 1.108038 6.220900 2.116444 7.875766 4.112119 5.396544 4.301228 2.357719 2.582234 4.249392 1.755409 0.000000 0.996882 5.951747 3.790625 5.619106 3.475842 3.704216 6.879477 2.132398 4.923899 5.117947 3.367686 3.685379 3.091285 4.280711 2.008781 5.525719 2.338205 5.589181 4.667097 7.488032 3.208210 4.009113 4.822679 3.684818 2.769774 6.208284 6.205481 0.000000 5.703320 8.182332 8.216315 6.321939 7.044364 2.061046 6.523840 3.821999 5.375393 6.904655 7.183082 6.278108 4.777224 7.009573 4.477991 7.108253 3.303654 6.117992 1.098065 6.119084 4.768092 4.306216 8.062486 6.811088 4.623831 7.414571 8.051811 5.618728 0.000000 5.056013 8.661815 7.976908 7.118386 6.997641 2.131685 7.239521 2.772052 5.565344 7.425659 7.103691 6.455482 4.984059 7.088340 4.149380 7.457847 2.736451 6.542692 1.102253 6.926452 5.026593 4.857233 8.092004 6.635867 4.313219 7.981952 8.312007 4.754939 1.817163 0.000000 5.051213 7.998454 7.590562 6.263150 6.158389 2.134075 7.448536 2.726718 6.055447 6.741969 6.546059 6.026806 4.508652 7.005713 4.140083 7.475604 2.716548 6.786554 1.102248 7.349302 4.176725 4.430474 7.952414 6.780987 4.673564 7.801129 8.462458 4.703402 1.817773 1.801004 0.000000 7.733954 6.915205 8.493434 6.022525 8.636649 6.365240 2.059172 8.355299 3.802985 6.297765 7.911882 6.315135 6.121538 5.811915 6.537202 4.447100 7.120594 3.312736 7.305693 1.098248 6.947406 5.181183 6.606497 6.077923 5.810038 4.391464 4.708810 8.506503 6.829417 7.802375 8.140295 0.000000 6.840980 7.113453 7.969558 6.420335 8.361734 5.777863 2.133928 7.530354 2.737101 6.440397 7.525956 6.010604 5.761149 5.290129 5.757287 4.115944 6.366113 2.736548 6.775316 1.102610 6.729242 4.993233 6.138413 5.231987 4.830424 4.512738 4.252345 7.599075 6.473774 7.051745 7.720004 1.817139 0.000000 6.393617 6.569523 7.690731 5.353584 7.591145 4.608557 2.132563 6.664651 2.719419 5.682321 6.984019 5.415525 4.856254 5.161852 5.084684 4.143930 5.451426 2.732056 5.508571 1.102526 5.652942 3.892916 6.143541 5.256576 4.393194 4.321452 4.705604 7.058048 5.067596 5.985475 6.379355 1.816932 1.799321 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3261914 0.3050817 0.1969854</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= 220 220 220 221 222 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9739 LenP2D= 31291.</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= 228 RedAO= T EigKep= 1.59D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34.</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">-1135.67054655129</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.64188113500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028665416282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.34354169039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.298339444611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.66281262593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.319270935539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.21410077894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551288153006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.29305180111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.921048977824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.21656020658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.923508405464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.31507298760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098512781019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.31827207270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003199085098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32811040996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009838337268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32846951126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359101296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32851825632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048745062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32852153721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003280893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842644849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095088727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842091103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005537457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842808544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007174407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842839090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842846226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.32842856997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1136.32842857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.133195956260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.189337132663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.158415373061e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   402653184 MDV=    61701208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701208 LenY=    61648783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22248629e+00 -2.15608255e+00 7.67130405e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 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">-0.010336470 0.021003485 -0.026830197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010508435 0.099560631 0.000852347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051824136 0.045684202 -0.070006532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008957695 -0.058362091 0.076392150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095809903 0.017805968 0.018518272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016318432 0.001373065 0.005962617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010017184 0.008312439 0.011117256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065153276 0.003199491 -0.026739647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039087495 -0.028548999 -0.044381353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020590002 -0.028449854 -0.066704649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038183518 -0.048973443 0.048379114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002777061 -0.019343077 -0.009083925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594462 -0.010045243 0.020102789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750888 0.011068652 -0.017947412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011148274 -0.015055744 -0.000975171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005379283 0.005662684 0.014048282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062875007 0.005758620 0.018955375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035216442 0.026332895 0.039129969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002496961 -0.004570856 0.006371031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007500003 -0.002106021 0.001794882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006079743 0.000669516 -0.003593873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088823 0.006150737 -0.008018084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006624316 -0.004715947 0.004365960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711076 0.002910623 0.011082098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015378266 0.002719095 0.012388702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513886 -0.000319135 -0.006671392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005618444 -0.006723882 -0.003427069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001167919 -0.002065120 0.000446231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003149580 -0.006041035 0.002117576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000383 -0.005611474 -0.001921809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005206522 -0.001272851 0.001361455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002482644 -0.006096694 -0.001918342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258473 -0.003005563 -0.004718894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284607 -0.006905074 -0.000447757</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.099560631</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026758259</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">-1136.37148438967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150079336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016403689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150069957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150067432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150094276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150095864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150096051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150096104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150096107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37150096107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1136.37150096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.131639767953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.159578518916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144870554775e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   402653184 MDV=    61701208</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701208 LenY=    61648783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.838088 -18.834749 -18.832209 -18.831623 -18.825178 -18.821206 -18.792556 -18.787607 -18.774894 -14.233459 -14.225814 -10.055547 -10.055081 -10.039415 -9.985499 -9.972405 -9.969227 -9.947320 -9.941072 -9.939413 -1.144888 -1.130933 -1.041028 -1.034681 -0.990010 -0.982595 -0.967743 -0.956229 -0.943181 -0.820754 -0.745945 -0.727085 -0.684206 -0.678756 -0.644299 -0.621394 -0.616497 -0.540172 -0.533480 -0.522927 -0.517218 -0.508873 -0.495338 -0.484999 -0.476495 -0.467036 -0.461535 -0.457632 -0.454600 -0.446943 -0.444042 -0.435101 -0.425829 -0.420989 -0.410317 -0.403449 -0.400870 -0.384929 -0.372098 -0.366953 -0.355085 -0.354253 -0.340482 -0.331683 -0.325363 -0.304801 -0.299042 -0.288583 -0.286844 -0.282809 -0.281798 -0.271819 -0.266993 -0.262672 -0.258501 -0.255636 -0.236459 -0.155838 -0.140540 -0.074572 -0.071514 -0.001874 0.009251 0.014304 0.022636 0.042137 0.066365 0.074889 0.084367 0.099289 0.108035 0.113351 0.116197 0.121046 0.130477 0.133148 0.134010 0.136702 0.142743 0.151348 0.152258 0.155273 0.157065 0.170924 0.175072 0.185696 0.190578 0.192186 0.210844 0.215943 0.220647 0.225468 0.231504 0.238383 0.243577 0.251395 0.253283 0.273567 0.284881 0.291173 0.300515 0.305084 0.313865 0.326329 0.336880 0.346539 0.347806 0.365744 0.371923 0.385123 0.400568 0.413494 0.416454 0.435976 0.437525 0.452707 0.457468 0.473501 0.486897 0.498121 0.516373 0.528224 0.531154 0.542498 0.551798 0.566731 0.582490 0.603295 0.611047 0.624206 0.638859 0.664604 0.668352 0.674328 0.676206 0.689907 0.707378 0.715924 0.723404 0.750624 0.758694 0.765403 0.781180 0.787383 0.805795 0.810968 0.815268 0.828924 0.836341 0.850379 0.854439 0.871649 0.883365 0.900591 0.901630 0.925009 0.951466 0.989919 0.998583 1.008883 1.020731 1.030342 1.038132 1.057487 1.064037 1.071117 1.093142 1.106474 1.114599 1.129397 1.173953 1.200463 1.235749 1.252784 1.266380 1.346541 1.365045 1.430936 1.491024 1.567018 1.613684 1.651184 1.665052 1.685469 1.704431 1.732698 1.775200 1.810099 22.362103 22.387365 22.482023 22.483272 22.492878 22.586258 22.612584 22.631607 22.656919 31.247702 31.311684 41.421030 41.460942 41.474506 41.481504 41.492994 41.513173 41.535910 41.542571 41.563904</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.115842 29.116169 29.115799 29.116228 29.115948 29.116129 29.117246 29.116740 29.117878 22.047165 22.047469 15.957281 15.955482 15.958000 15.957400 15.958363 15.958412 15.955602 15.955740 15.954734 2.485924 2.572909 2.484233 2.493163 2.832911 2.839661 2.682500 2.823385 2.672319 1.665107 1.537350 1.723904 1.625347 1.749211 2.366004 1.729893 1.807659 1.931805 2.061552 2.204619 1.978201 1.702111 1.755796 1.449360 2.075883 1.730852 2.181415 2.408965 1.441475 1.872511 1.581277 1.953970 1.586067 1.555489 1.340544 1.467941 1.568430 1.511793 1.460707 1.427139 1.522990 1.465684 1.547380 2.122256 2.136991 2.314437 2.483850 2.450574 2.323230 2.313234 2.345586 2.475805 2.471074 2.434825 2.574058 2.422571 2.322329 2.825043 2.848964 2.308507 2.295641 2.642627 2.957813 2.176997 2.109789 1.868668 1.438155 1.416866 1.364051 1.852104 1.559024 1.698391 1.785314 2.016581 2.061851 2.190131 1.963772 2.384061 1.537260 1.382095 1.925594 1.382791 1.297533 1.588707 2.073269 1.880840 2.088504 2.001157 1.700981 1.620365 2.628210 1.386807 1.583652 2.117555 1.806484 1.901324 2.082804 2.377012 1.792055 1.820765 2.075913 1.762438 1.969814 2.453857 2.142513 2.102003 1.838634 2.316730 1.778635 2.101275 2.292415 2.226260 1.920739 2.142391 2.067542 2.142988 2.609520 2.499831 2.753067 2.613897 2.241016 2.311243 2.374140 2.350473 2.288185 2.060715 2.329582 2.480049 2.387910 2.393121 2.586266 2.336603 2.458285 2.435021 2.523671 2.512182 2.474167 2.539670 2.466391 2.669537 2.507000 2.392171 2.553010 2.633959 2.596894 2.792361 2.710899 2.723163 2.899618 2.833871 2.664986 2.771211 2.829724 2.823663 2.820870 2.834881 2.885915 2.933282 2.728180 2.773193 2.605892 2.527231 2.648979 2.783745 2.707489 2.919886 2.881080 2.825529 2.790406 2.842681 2.836726 2.949660 3.246222 3.197662 3.346520 3.152767 3.567301 3.061451 3.492055 4.734004 5.058605 5.071143 5.125147 5.241526 5.273588 5.360003 5.183762 5.331093 57.410082 57.406648 57.400982 57.391821 57.405208 57.405334 57.394571 57.373783 57.389610 80.073345 80.066627 105.852347 105.845926 105.849030 105.849154 105.844160 105.839822 105.839812 105.842918 105.837171</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.131639767953D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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                           <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">18  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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13231 0.85949 0.94001 0.92062 1.05895 1.16800 1.22238 0.27796 0.43879 0.45313 1.13278 0.85876 0.99462 0.93314 1.00711 0.91037 1.36299 0.32403 0.21022 0.43983 1.13277 0.85877 0.99577 0.93426 1.27438 1.04932 0.96062 0.40362 0.29557 0.25027 1.13278 0.85877 0.99552 0.93127 1.09283 1.13648 1.05239 0.36257 0.33245 0.26639 1.13277 0.85877 0.99357 0.93355 0.96981 1.24746 1.06756 0.24532 0.41079 0.32878 1.13240 0.85928 0.95298 0.88823 1.19068 1.03813 1.18866 0.39877 0.21625 0.38452 1.13242 0.85925 0.95418 0.89161 1.16496 1.04378 1.20353 0.35931 0.23644 0.40865 1.13255 0.85915 0.97669 0.86093 1.06090 1.23207 1.07915 0.22942 0.43892 0.37290 1.13252 0.85916 0.97299 0.86588 1.09655 1.22716 1.05780 0.34711 0.36094 0.33885 1.15974 0.83046 0.90202 0.63154 0.95571 0.94515 0.98401 0.27470 0.09481 0.14682 1.15975 0.83045 0.90498 0.61615 0.96394 0.97025 0.94532 0.13920 0.20002 0.13818 1.17468 0.81354 0.75953 0.54218 0.84242 0.83209 0.76502 -0.02524 -0.00229 -0.04330 1.17422 0.81413 0.72406 0.65972 0.92905 0.86297 0.90124 0.22407 0.11790 0.10088 1.17420 0.81420 0.72050 0.67937 0.83539 0.96162 0.89821 0.05387 0.19962 0.16616 1.17436 0.81395 0.73788 0.61127 0.92139 0.80771 0.84425 0.11751 0.05100 0.09367 1.17421 0.81416 0.72181 0.67555 0.89538 0.84680 0.95309 0.12742 0.09292 0.20876 1.17463 0.81384 0.80510 0.26647 0.86739 0.82815 0.74447 0.07865 0.09897 0.14529 1.17467 0.81396 0.80934 0.24535 0.76049 0.91679 0.74892 0.09240 0.04663 0.12494 1.17438 0.81431 0.75339 0.67860 0.87215 0.78622 0.96849 0.13791 0.11457 0.19392 1.17437 0.81432 0.75246 0.67649 0.97611 0.66848 0.98402 0.19978 0.05557 0.20050 0.50554 0.21091 0.50507 0.21594 0.50463 0.21100 0.50552 0.19588 0.50350 0.17354 0.50571 0.22468 0.50330 0.22982 0.46821 0.15311 0.51234 0.24811 0.50929 0.24123 0.50905 0.24063 0.51225 0.24580 0.50950 0.24558 0.50949 0.24517</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.471652 -0.173855 -0.155360 -0.161458 -0.188366 -0.249906 -0.254136 -0.242672 -0.258978 0.075040 0.131770 0.341367 -0.508245 -0.503152 -0.172997 -0.510105 0.177040 0.266497 -0.493938 -0.502098 0.283551 0.278994 0.284368 0.298600 0.322960 0.269604 0.266885 0.378680 0.239547 0.249481 0.250317 0.241948 0.244921 0.245348</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">1.23013930e+00 -2.65911133e+00 8.51920221e-02</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">3.1267 -6.7588 0.2165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.0164 -110.9794 -126.6421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3125 -6.4983 -9.3846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5296 4.5666 -11.0961 4.3125 -6.4983 -9.3846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.1123 -99.5864 -57.5867 3.8842 -38.4692 -6.6291 -3.5641 -4.9171 3.1539 -2.9780</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3091.1532 -2861.0575 -993.8990 -171.4757 -218.7924 44.7281 -192.4873 -180.3904 -142.5204 -844.1164 -658.3434 -685.0424 -132.2596 -88.6219 -27.9048</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">-1136.371501</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.187E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.43E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8545694,3.395122,-8.2496913,3.2062214,-4.831296,-6.9772575</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14N2O9)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2301393 -2.6591113 0.085192</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="-1.78985362"
                        y3="0.29099133"
                        z3="-1.69520502">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014656 0.000010957 -0.000009449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010303 0.000007428 -0.000016275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000480 0.000029968 -0.000014987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021080 0.000018832 -0.000035428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000075508 0.000007928 0.000052025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012804 0.000034662 -0.000012989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009913 0.000004297 -0.000008755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005085 0.000010257 -0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012305 -0.000000155 -0.000002982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016343 -0.000022951 0.000050625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000129041 -0.000066624 -0.000043719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000043133 0.000071710 -0.000042660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010759 -0.000061849 0.000003912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020000 -0.000032828 0.000031352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007110 0.000007659 -0.000006134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010222 -0.000012465 -0.000001193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012041 -0.000034579 0.000022099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007074 0.000005990 0.000005843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000452 -0.000012153 0.000005937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008127 0.000003633 0.000011463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007751 0.000005870 0.000002602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001637 0.000015480 0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002225 0.000005915 -0.000004646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003141 0.000002500 -0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006463 0.000008624 0.000015597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006787 -0.000000434 -0.000006009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003505 0.000001603 -0.000007231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010283 -0.000002853 -0.000004733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004415 0.000000371 0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006250 -0.000000002 0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001510 0.000006767 0.000008081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000941 -0.000005608 0.000002724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001521 -0.000001819 -0.000002773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001391 -0.000006135 0.000000184</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07983448"
                        y3="2.91571718"
                        z3="1.73414645"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77192072"
                        y3="3.19720565"
                        z3="-0.99060339"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.36867966"
                        y3="1.00593326"
                        z3="2.75449079"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.11849143"
                        y3="2.41498863"
                        z3="0.66782778"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.73261451"
                        y3="-2.82122423"
                        z3="0.24702129"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.53746745"
                        y3="-1.37821807"
                        z3="0.54798376"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.39892326"
                        y3="-1.79178035"
                        z3="-1.01980014"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.79506701"
                        y3="-1.60450919"
                        z3="-0.97386475"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.51542935"
                        y3="1.76328448"
                        z3="1.73386983"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.0606879"
                        y3="2.38709794"
                        z3="-0.05420974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00114148"
                        y3="1.24436059"
                        z3="0.32670332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75531323"
                        y3="-0.07255736"
                        z3="0.52998133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17827267"
                        y3="1.30285034"
                        z3="-0.66125233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.20781496"
                        y3="-0.71088616"
                        z3="-0.81123878"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.49161773"
                        y3="0.64318837"
                        z3="-0.18379207"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.23380689"
                        y3="-1.81690946"
                        z3="-0.55244743"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.52701214"
                        y3="-0.87575321"
                        z3="-0.26198274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66413958"
                        y3="-3.94291665"
                        z3="0.54876756"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.72853876"
                        y3="-2.85197867"
                        z3="0.51511506"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62356699"
                        y3="0.1363973"
                        z3="1.17860517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.10902713"
                        y3="-0.78878416"
                        z3="1.06250962"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.37871446"
                        y3="2.36745717"
                        z3="-0.86379788"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.84049772"
                        y3="0.85457579"
                        z3="-1.61051379"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.32726389"
                        y3="-1.1555848"
                        z3="-1.31010606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.78734345"
                        y3="0.96161689"
                        z3="0.83087227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.30259828"
                        y3="1.00465976"
                        z3="-0.84666199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75477272"
                        y3="0.07561181"
                        z3="-1.82294277"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09185249"
                        y3="-4.60854961"
                        z3="1.20843944"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.94991142"
                        y3="-4.45273557"
                        z3="-0.38578077"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.56712434"
                        y3="-3.55835419"
                        z3="1.05044581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55502233"
                        y3="-3.04012046"
                        z3="1.21345344"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.98475834"
                        y3="-3.17878954"
                        z3="-0.50630324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.80569077"
                        y3="-3.35978481"
                        z3="0.84076596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.10429999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254490</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14N2O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.78985"
                        y3="0.29099"
                        z3="-1.69521"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07983"
                        y3="2.91572"
                        z3="1.73415"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.77192"
                        y3="3.19721"
                        z3="-0.9906"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.36868"
                        y3="1.00593"
                        z3="2.75449"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.11849"
                        y3="2.41499"
                        z3="0.66783"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.73262"
                        y3="-2.82122"
                        z3="0.24702"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.53747"
                        y3="-1.37822"
                        z3="0.54798"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.39892"
                        y3="-1.79178"
                        z3="-1.0198"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.79507"
                        y3="-1.60451"
                        z3="-0.97387"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.51543"
                        y3="1.76328"
                        z3="1.73387"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.06069"
                        y3="2.3871"
                        z3="-0.05421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00114"
                        y3="1.24436"
                        z3="0.3267"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75531"
                        y3="-0.07256"
                        z3="0.52998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.17827"
                        y3="1.30285"
                        z3="-0.66125"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.20782"
                        y3="-0.71089"
                        z3="-0.81124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.49162"
                        y3="0.64319"
                        z3="-0.18379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.23381"
                        y3="-1.81691"
                        z3="-0.55245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.52701"
                        y3="-0.87575"
                        z3="-0.26198"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66414"
                        y3="-3.94292"
                        z3="0.54877"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.72854"
                        y3="-2.85198"
                        z3="0.51512"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62357"
                        y3="0.1364"
                        z3="1.17861"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.10903"
                        y3="-0.78878"
                        z3="1.06251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.37871"
                        y3="2.36746"
                        z3="-0.8638"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8405"
                        y3="0.85458"
                        z3="-1.61051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.32726"
                        y3="-1.15559"
                        z3="-1.31011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.78734"
                        y3="0.96162"
                        z3="0.83087"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3026"
                        y3="1.00466"
                        z3="-0.84666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75477"
                        y3="0.07561"
                        z3="-1.82294"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.09185"
                        y3="-4.60855"
                        z3="1.20844"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.94991"
                        y3="-4.45274"
                        z3="-0.38578"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.56712"
                        y3="-3.55835"
                        z3="1.05045"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.55502"
                        y3="-3.04012"
                        z3="1.21345"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.98476"
                        y3="-3.17879"
                        z3="-0.5063"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.80569"
                        y3="-3.35979"
                        z3="0.84077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C9H14N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.10429999999985</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/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/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-12570.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=000254490-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254490</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 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="34">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 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="34">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000077 0.123005 0.029490</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.261000e-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">1746.6967381596</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.789854"
                                 y3="0.290991"
                                 z3="-1.695205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.079834"
                                 y3="2.915717"
                                 z3="1.734146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.771921"
                                 y3="3.197206"
                                 z3="-0.990603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.36868"
                                 y3="1.005933"
                                 z3="2.754491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.118491"
                                 y3="2.414989"
                                 z3="0.667828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.732615"
                                 y3="-2.821224"
                                 z3="0.247021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.537467"
                                 y3="-1.378218"
                                 z3="0.547984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.398923"
                                 y3="-1.79178"
                                 z3="-1.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.795067"
                                 y3="-1.604509"
                                 z3="-0.973865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.515429"
                                 y3="1.763284"
                                 z3="1.73387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.060688"
                                 y3="2.387098"
                                 z3="-0.05421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.001141"
                                 y3="1.244361"
                                 z3="0.326703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.755313"
                                 y3="-0.072557"
                                 z3="0.529981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.178273"
                                 y3="1.30285"
                                 z3="-0.661252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.207815"
                                 y3="-0.710886"
                                 z3="-0.811239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491618"
                                 y3="0.643188"
                                 z3="-0.183792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.233807"
                                 y3="-1.816909"
                                 z3="-0.552447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.527012"
                                 y3="-0.875753"
                                 z3="-0.261983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.66414"
                                 y3="-3.942917"
                                 z3="0.548768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.728539"
                                 y3="-2.851979"
                                 z3="0.515115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.623567"
                                 y3="0.136397"
                                 z3="1.178605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.109027"
                                 y3="-0.788784"
                                 z3="1.06251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.378714"
                                 y3="2.367457"
                                 z3="-0.863798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.840498"
                                 y3="0.854576"
                                 z3="-1.610514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.327264"
                                 y3="-1.155585"
                                 z3="-1.310106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.787343"
                                 y3="0.961617"
                                 z3="0.830872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.302598"
                                 y3="1.00466"
                                 z3="-0.846662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.754773"
                                 y3="0.075612"
                                 z3="-1.822943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.091852"
                                 y3="-4.60855"
                                 z3="1.208439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.949911"
                                 y3="-4.452736"
                                 z3="-0.385781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.567124"
                                 y3="-3.558354"
                                 z3="1.050446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.555022"
                                 y3="-3.04012"
                                 z3="1.213453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.984758"
                                 y3="-3.17879"
                                 z3="-0.506303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.805691"
                                 y3="-3.359785"
                                 z3="0.840766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.10429999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 5.185050 0.000000 3.158914 3.306432 0.000000 4.997020 2.279061 4.486466 0.000000 3.194260 3.408379 2.274974 3.539155 0.000000 3.668978 6.560023 6.219015 5.034876 5.267248 0.000000 6.016519 5.087712 6.470903 4.538068 6.811214 5.472350 0.000000 2.717206 7.057196 5.638437 6.022234 4.710042 2.332632 7.123376 0.000000 4.118848 5.317643 5.444830 4.769657 5.845294 3.926258 2.324476 5.197568 0.000000 4.386403 1.283221 3.337088 1.279368 2.915253 5.318095 4.517530 5.961823 4.506810 0.000000 2.760111 2.838924 1.271414 3.440859 1.281040 5.260118 5.973548 4.884949 4.993398 2.463842 0.000000 2.864383 2.436782 2.479218 2.467000 2.445317 4.420548 4.408230 4.753068 3.609115 1.585526 1.605747 0.000000 2.480705 3.707770 3.606078 2.715685 2.839919 2.930931 4.486985 3.513719 3.333597 2.536621 2.546456 1.532259 0.000000 3.301923 2.889457 2.738670 3.522911 3.724508 5.128958 3.770434 5.536787 2.988461 2.527444 2.560672 1.537893 2.655096 0.000000 1.457368 4.986439 3.936414 4.259957 3.576040 2.418441 4.981016 2.452098 3.137246 3.945715 3.192529 2.565049 1.552769 3.125867 0.000000 4.554055 3.291809 4.221924 3.643070 5.011750 5.480136 2.390686 6.428565 2.482245 2.972771 3.959405 2.612372 3.400636 1.545315 3.989112 0.000000 2.438490 6.213411 5.241225 5.067269 4.405829 1.378039 5.891604 1.255606 4.056419 5.059973 4.392963 3.890922 2.529893 4.624611 1.530660 5.340190 0.000000 4.695822 4.522621 5.291771 4.159117 5.768382 4.710453 1.389078 6.044013 1.254434 3.872262 4.853963 3.349845 3.470733 2.593226 3.778597 1.521364 4.861640 0.000000 4.870910 7.903374 7.545297 6.209213 6.382388 1.488954 6.711007 2.761829 5.260332 6.638890 6.557723 5.836171 4.315514 6.614103 3.796910 6.939081 2.432647 6.083820 0.000000 6.724317 6.462816 7.688561 5.584527 7.870961 5.467817 1.486459 7.367544 2.740722 5.754137 7.121008 5.541570 5.275447 5.015007 5.541758 3.772882 6.144968 2.439881 6.485185 0.000000 2.882765 3.916838 3.846988 2.684876 2.387012 3.102783 5.415534 3.420927 4.398970 2.744155 2.627227 2.143128 1.103739 3.549084 2.202321 4.364368 2.680362 4.508553 4.256793 6.165683 0.000000 3.405303 3.948140 4.532419 2.512372 3.802352 2.726146 3.729489 4.020626 2.904790 2.711774 3.498421 2.165001 1.101932 3.000572 2.173554 3.219809 2.860038 2.951364 4.091587 4.391279 1.778558 0.000000 3.878501 2.671934 2.308635 3.995739 3.818191 6.151154 4.547903 6.336356 3.995244 2.803242 2.570311 2.139239 3.528507 1.102084 4.021081 2.161959 5.536801 3.492733 7.626325 5.887749 4.261775 3.985711 0.000000 2.691385 3.936030 2.910687 4.393039 4.047388 4.856218 4.113165 5.032379 2.713600 3.480851 2.895723 2.146919 2.826289 1.102787 2.699092 2.192354 4.208051 2.767111 6.321465 5.157289 3.790327 3.278306 1.770895 0.000000 2.092858 5.274741 4.387094 4.655905 4.457546 2.678434 4.293974 3.150256 2.195195 4.300665 3.829594 2.923480 2.177635 2.954921 1.105439 3.528493 2.155528 3.053483 4.084804 4.760118 3.089223 2.410701 3.939718 2.344069 0.000000 5.270819 2.747726 4.580828 3.090664 5.119188 5.922904 2.473366 7.019692 3.290394 2.572872 4.197941 2.845532 3.702764 2.220806 4.631963 1.103809 5.903027 2.153609 7.338440 3.940694 4.500893 3.392126 2.613911 3.124425 4.332102 0.000000 5.211757 3.905559 4.629220 4.645017 5.802664 6.417702 2.770976 7.263638 3.016056 3.873366 4.645146 3.511960 4.418392 2.153149 4.825783 1.108038 6.220900 2.116444 7.875767 4.112119 5.396544 4.301228 2.357719 2.582234 4.249393 1.755409 0.000000 0.996882 5.951747 3.790625 5.619106 3.475842 3.704216 6.879477 2.132398 4.923899 5.117947 3.367686 3.685378 3.091285 4.280711 2.008782 5.525720 2.338205 5.589181 4.667098 7.488033 3.208210 4.009114 4.822678 3.684818 2.769774 6.208284 6.205481 0.000000 5.703319 8.182332 8.216315 6.321939 7.044364 2.061046 6.523839 3.821999 5.375393 6.904655 7.183082 6.278108 4.777225 7.009573 4.477991 7.108253 3.303654 6.117991 1.098065 6.119084 4.768092 4.306217 8.062485 6.811088 4.623830 7.414571 8.051811 5.618729 0.000000 5.056013 8.661815 7.976908 7.118386 6.997642 2.131685 7.239520 2.772053 5.565344 7.425659 7.103691 6.455483 4.984059 7.088340 4.149380 7.457847 2.736451 6.542692 1.102253 6.926452 5.026593 4.857233 8.092004 6.635867 4.313219 7.981951 8.312006 4.754939 1.817163 0.000000 5.051212 7.998454 7.590562 6.263149 6.158389 2.134075 7.448535 2.726718 6.055447 6.741968 6.546059 6.026806 4.508652 7.005712 4.140083 7.475604 2.716548 6.786554 1.102248 7.349302 4.176724 4.430474 7.952413 6.780987 4.673564 7.801128 8.462458 4.703402 1.817774 1.801005 0.000000 7.733954 6.915204 8.493434 6.022525 8.636648 6.365240 2.059171 8.355298 3.802984 6.297764 7.911881 6.315135 6.121538 5.811914 6.537201 4.447099 7.120593 3.312736 7.305693 1.098247 6.947405 5.181182 6.606496 6.077922 5.810038 4.391464 4.708809 8.506503 6.829417 7.802375 8.140294 0.000000 6.840980 7.113453 7.969559 6.420335 8.361734 5.777863 2.133928 7.530353 2.737101 6.440397 7.525957 6.010605 5.761149 5.290129 5.757287 4.115944 6.366113 2.736548 6.775316 1.102610 6.729241 4.993233 6.138414 5.231988 4.830424 4.512739 4.252345 7.599076 6.473773 7.051744 7.720004 1.817138 0.000000 6.393618 6.569523 7.690732 5.353584 7.591146 4.608558 2.132563 6.664652 2.719419 5.682321 6.984020 5.415526 4.856254 5.161852 5.084685 4.143930 5.451426 2.732056 5.508571 1.102526 5.652942 3.892916 6.143542 5.256576 4.393194 4.321452 4.705604 7.058049 5.067596 5.985475 6.379355 1.816932 1.799320 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14N2O9</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.427371"
                                 y3="-1.442693"
                                 z3="-1.566022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.000195"
                                 y3="-1.611777"
                                 z3="1.127083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.28434"
                                 y3="-3.042684"
                                 z3="-1.3103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.44793"
                                 y3="-0.563113"
                                 z3="2.425118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.063811"
                                 y3="-3.259205"
                                 z3="0.597299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.981382"
                                 y3="1.038279"
                                 z3="0.64559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.985313"
                                 y3="3.250181"
                                 z3="0.024269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.832266"
                                 y3="-0.832137"
                                 z3="-0.458363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.248498"
                                 y3="2.301464"
                                 z3="-1.194992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.851733"
                                 y3="-1.074274"
                                 z3="1.324009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.724608"
                                 y3="-2.581598"
                                 z3="-0.265985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.888071"
                                 y3="-1.019104"
                                 z3="0.066152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.473284"
                                 y3="-0.471969"
                                 z3="0.507938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.646667"
                                 y3="-0.337458"
                                 z3="-1.084937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.452696"
                                 y3="-0.284141"
                                 z3="-0.682258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.319935"
                                 y3="1.010703"
                                 z3="-0.742637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.878044"
                                 y3="-0.069777"
                                 z3="-0.167137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.386023"
                                 y3="2.209733"
                                 z3="-0.674197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.336969"
                                 y3="1.325109"
                                 z3="1.190656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.206141"
                                 y3="4.513157"
                                 z3="0.109957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.889782"
                                 y3="-1.171545"
                                 z3="1.253165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.333614"
                                 y3="0.499944"
                                 z3="1.008069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.427359"
                                 y3="-1.039829"
                                 z3="-1.41928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.942329"
                                 y3="-0.218295"
                                 z3="-1.925085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.147383"
                                 y3="0.608431"
                                 z3="-1.258534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.922834"
                                 y3="0.966751"
                                 z3="0.180929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.04596"
                                 y3="1.231531"
                                 z3="-1.550022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.31912"
                                 y3="-1.886714"
                                 z3="-1.528586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.199667"
                                 y3="2.213133"
                                 z3="1.821774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.037476"
                                 y3="1.525059"
                                 z3="0.363449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.696367"
                                 y3="0.46506"
                                 z3="1.778958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.841589"
                                 y3="5.191935"
                                 z3="0.694434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.0172"
                                 y3="4.911849"
                                 z3="-0.900535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.244143"
                                 y3="4.329774"
                                 z3="0.616411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H14N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.10429999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3261914 0.3050818 0.1969854</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= 11026 NPrTT= 57078 LenC2= 9739 LenP2D= 31291.</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= 228 RedAO= T EigKep= 1.59D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 221 221 221 222 222 MxSgAt= 34 MxSgA2= 34.</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">-1135.64379478216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.52493614256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118858639603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.25603146151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.268904681051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.39941898448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.143387522973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.25544708390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.856028099417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.65316900858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.602278075316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.04886777617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.395698767585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.25124880074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202381024571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.22921032418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022038476562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.35827128982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129060965643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.36533284445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007061554632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37035242383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005019579380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37135624718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001003823344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37146177204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105524859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37147180397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010031935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37148263191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010827935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37149279501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010163108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157826745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085472434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157504772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003219728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157856993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003522207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157890779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157905357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157910100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157910803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157911132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157911133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1136.37157911137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1136.37157911</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.131639508500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.159578133627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144870307857e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   402653184 MDV=    61700832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61700832 LenY=    61648407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652612 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=346789207.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.63D+02 7.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 5.72D+02 7.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 9.87D-01 9.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 6.62D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D-07 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.66D-12 2.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.91D-15 7.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 508 with 105 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 143.58 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">154.538 2.701 151.602 6.490 17.652 124.610</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">300.393 6.822 257.572 46.959 59.373 294.247</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">PT2715.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T07:28:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.83809 -18.83475 -18.83221 -18.83161 -18.82518 -18.82121 -18.79256 -18.78761 -18.77488 -14.23346 -14.22581 -10.05556 -10.05510 -10.03942 -9.98551 -9.97240 -9.96923 -9.94733 -9.94107 -9.93942 -1.14489 -1.13094 -1.04103 -1.03468 -0.99001 -0.98260 -0.96774 -0.95623 -0.94318 -0.82076 -0.74595 -0.72709 -0.68421 -0.67876 -0.64430 -0.62140 -0.61650 -0.54017 -0.53348 -0.52293 -0.51722 -0.50888 -0.49534 -0.48500 -0.47650 -0.46704 -0.46154 -0.45764 -0.45460 -0.44695 -0.44405 -0.43510 -0.42583 -0.42099 -0.41032 -0.40345 -0.40087 -0.38493 -0.37210 -0.36695 -0.35509 -0.35425 -0.34048 -0.33168 -0.32536 -0.30480 -0.29904 -0.28858 -0.28685 -0.28281 -0.28180 -0.27182 -0.26700 -0.26268 -0.25851 -0.25564 -0.23645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.15584 -0.14054 -0.07458 -0.07152 -0.00187 0.00924 0.01430 0.02263 0.04213 0.06635 0.07487 0.08436 0.09929 0.10803 0.11336 0.11619 0.12105 0.13046 0.13313 0.13401 0.13670 0.14275 0.15134 0.15225 0.15527 0.15706 0.17092 0.17506 0.18568 0.19056 0.19218 0.21084 0.21593 0.22064 0.22546 0.23149 0.23838 0.24357 0.25138 0.25327 0.27356 0.28488 0.29112 0.30048 0.30508 0.31386 0.32633 0.33687 0.34650 0.34783 0.36574 0.37191 0.38511 0.40058 0.41348 0.41639 0.43597 0.43749 0.45269 0.45747 0.47349 0.48687 0.49810 0.51634 0.52821 0.53115 0.54250 0.55179 0.56674 0.58248 0.60330 0.61106 0.62422 0.63884 0.66460 0.66834 0.67433 0.67620 0.68991 0.70738 0.71592 0.72340 0.75062 0.75864 0.76540 0.78119 0.78737 0.80579 0.81095 0.81527 0.82895 0.83633 0.85036 0.85441 0.87165 0.88334 0.90059 0.90160 0.92500 0.95147 0.98990 0.99856 1.00887 1.02072 1.03034 1.03812 1.05748 1.06404 1.07112 1.09314 1.10647 1.11461 1.12939 1.17393 1.20046 1.23574 1.25277 1.26639 1.34654 1.36502 1.43096 1.49103 1.56702 1.61365 1.65117 1.66505 1.68546 1.70444 1.73269 1.77519 1.81009 22.36209 22.38735 22.48202 22.48327 22.49287 22.58625 22.61257 22.63160 22.65691 31.24770 31.31168 41.42103 41.46094 41.47450 41.48150 41.49299 41.51317 41.53590 41.54258 41.56390</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.471658 -0.173888 -0.155348 -0.161459 -0.188357 -0.249872 -0.254095 -0.242586 -0.258882 0.075041 0.131689 0.341631 -0.508415 -0.503100 -0.173021 -0.510297 0.176777 0.266343 -0.493861 -0.502096 0.283568 0.279052 0.284349 0.298600 0.323059 0.269656 0.266948 0.378678 0.239535 0.249473 0.250293 0.241953 0.244943 0.245346</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.092980 -0.173888 -0.155348 -0.161459 -0.188357 -0.249872 -0.254095 -0.242586 -0.258882 0.075041 0.131689 0.341631 0.054205 0.079849 0.150038 0.026307 0.176777 0.266343 0.245441 0.230146</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.06028874e-01 2.83963052e+00 1.66887740e-01</array>
                  </module>
               </property>
               <property>
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                               dictRef="g:1716.lowfreq"
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               <property>
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                        id="a4"
                        x3="0.36868"
                        y3="1.005933"
                        z3="2.754491"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.118491"
                        y3="2.414989"
                        z3="0.667828"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.732615"
                        y3="-2.821224"
                        z3="0.247021"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.537467"
                        y3="-1.378218"
                        z3="0.547984"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.398923"
                        y3="-1.79178"
                        z3="-1.0198"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.795067"
                        y3="-1.604509"
                        z3="-0.973865"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.515429"
                        y3="1.763284"
                        z3="1.73387"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.060688"
                        y3="2.387098"
                        z3="-0.05421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.001141"
                        y3="1.244361"
                        z3="0.326703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.755313"
                        y3="-0.072557"
                        z3="0.529981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.178273"
                        y3="1.30285"
                        z3="-0.661252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.207815"
                        y3="-0.710886"
                        z3="-0.811239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.491618"
                        y3="0.643188"
                        z3="-0.183792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.233807"
                        y3="-1.816909"
                        z3="-0.552447"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.527012"
                        y3="-0.875753"
                        z3="-0.261983"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.66414"
                        y3="-3.942917"
                        z3="0.548768"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.728539"
                        y3="-2.851979"
                        z3="0.515115"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.623567"
                        y3="0.136397"
                        z3="1.178605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.109027"
                        y3="-0.788784"
                        z3="1.06251"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.378714"
                        y3="2.367457"
                        z3="-0.863798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.840498"
                        y3="0.854576"
                        z3="-1.610514"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.327264"
                        y3="-1.155585"
                        z3="-1.310106"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.787343"
                        y3="0.961617"
                        z3="0.830872"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.302598"
                        y3="1.00466"
                        z3="-0.846662"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.754773"
                        y3="0.075612"
                        z3="-1.822943"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.091852"
                        y3="-4.60855"
                        z3="1.208439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.949911"
                        y3="-4.452736"
                        z3="-0.385781"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.567124"
                        y3="-3.558354"
                        z3="1.050446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.555022"
                        y3="-3.04012"
                        z3="1.213453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.984758"
                        y3="-3.17879"
                        z3="-0.506303"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.805691"
                        y3="-3.359785"
                        z3="0.840766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.10429999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14N2O9/c1-19-7(13)3-4-9(10(15)16,11(17)18)5-6(12)8(14)20-2/h6,12H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,16,14,13,15,18,17,12,10,11,1,9,8,2,4,3,5,7,6/E:(10,11)(15,16,17,18)/CRV:7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1OOO1O1NNCCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s2s4;s3s5;s10s11;s12;s12;s1s13;s14;s6s8s15;s7s9s16;s6;s7;s13;s13;s14;s14;s15;s16;s16;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
