<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186385</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.05271"
                        y3="-0.92209"
                        z3="1.76443"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.97714"
                        y3="-0.08647"
                        z3="-0.17276"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.3081"
                        y3="2.40236"
                        z3="1.80045"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.85189"
                        y3="2.50493"
                        z3="1.20904"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.70938"
                        y3="-1.51053"
                        z3="0.10928"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.23347"
                        y3="-1.41361"
                        z3="-2.26121"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.73463"
                        y3="0.37878"
                        z3="-0.31268"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.3487"
                        y3="-0.63114"
                        z3="-1.85345"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.08321"
                        y3="0.95648"
                        z3="-0.29934"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81611"
                        y3="0.13939"
                        z3="1.24971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.50777"
                        y3="1.27088"
                        z3="0.75113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.89565"
                        y3="1.39154"
                        z3="1.29682"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.06212"
                        y3="0.2705"
                        z3="-0.78042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.51487"
                        y3="2.01037"
                        z3="1.2768"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90685"
                        y3="1.8901"
                        z3="0.77901"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.79533"
                        y3="-1.9482"
                        z3="2.48992"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.96491"
                        y3="-0.94872"
                        z3="-0.65245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.41783"
                        y3="-1.43792"
                        z3="-2.54795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.16531"
                        y3="-1.44795"
                        z3="3.85059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.87177"
                        y3="-0.98512"
                        z3="-2.12881"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.01768"
                        y3="-2.28389"
                        z3="-3.6238"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.15279"
                        y3="-1.97016"
                        z3="4.57255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80242"
                        y3="0.28037"
                        z3="1.7343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.04255"
                        y3="-0.21379"
                        z3="-0.68861"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.35185"
                        y3="2.72977"
                        z3="2.08254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.03624"
                        y3="-2.75666"
                        z3="2.53469"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.66138"
                        y3="-2.27365"
                        z3="1.87841"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.34997"
                        y3="-0.65078"
                        z3="-2.11572"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.54211"
                        y3="-0.62735"
                        z3="4.21534"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65844"
                        y3="-1.61974"
                        z3="-2.56496"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.94919"
                        y3="0.01965"
                        z3="-2.57526"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.88796"
                        y3="-1.38555"
                        z3="-2.45818"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.23658"
                        y3="-2.89339"
                        z3="-4.11269"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.49649"
                        y3="-1.68796"
                        z3="-4.41665"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.77266"
                        y3="-2.98838"
                        z3="-3.24032"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.40512"
                        y3="-1.62214"
                        z3="5.56585"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.78626"
                        y3="-2.78036"
                        z3="4.23669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1555999999998</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/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/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-23839.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=000186385.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">000186385</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 14 14 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 16 10 17 12 15 17 18 11 13 24 13 18 28 13 15 12 23 12 14 15 25 19 26 27 20 21 22 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4052 1.4597 1.4493 1.3962 1.2023 1.2067 1.2042 1.2188 1.4068 1.4116 1.0471 1.4306 1.4141 1.0352 1.3208 1.4372 1.5548 1.1079 1.5106 1.3555 1.4832 1.0924 1.4962 1.1099 1.109 1.4797 1.4943 1.3301 1.0931 1.1008 1.1022 1.1121 1.1048 1.1014 1.1015 1.0823 1.0819</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">10 10 11 11 13 13 13 18 13 1 1 1 2 2 12 7 7 12 3 3 10 7 7 8 11 11 15 4 4 9 1 1 1 19 19 26 2 2 5 6 6 8 16 16 22 17 17 17 30 30 31 18 18 18 33 33 34 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">16 17 13 24 24 18 28 28 15 2 12 23 12 23 23 12 14 14 10 11 11 8 9 9 15 25 25 9 14 14 19 26 27 26 27 27 5 20 20 8 21 21 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">115.8927 120.8033 116.7989 120.708 122.384 126.5901 113.3124 120.0945 121.0496 107.5883 106.0001 114.8066 102.7699 110.5007 114.2861 118.2713 121.2919 120.4365 119.1239 122.4918 118.3424 119.0301 124.5035 116.4654 121.5256 122.3054 116.1682 120.1507 125.0362 114.8131 110.0458 100.6112 109.2401 112.0856 113.9836 110.034 120.5423 108.2677 131.19 120.8467 124.8022 114.3511 123.09 114.4242 122.4741 111.3768 112.1652 111.1029 108.3513 107.8945 105.6892 110.3107 112.736 112.7404 106.6966 106.6067 107.3796 123.0242 124.0718 112.904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">16 16 16 10 10 10 17 17 17 10 10 13 13 24 24 11 11 24 24 18 18 28 28 13 13 28 28 15 15 13 13 1 1 2 2 23 23 7 7 14 14 7 7 12 12 11 11 25 25 1 1 26 26 27 27 2 2 2 5 5 5 6 6 6 8 8 8 16 16 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">10 10 10 16 16 16 10 10 10 17 17 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 13 13 15 15 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 12 23 19 26 27 1 12 23 5 20 12 14 12 14 8 9 8 9 7 9 7 9 6 21 6 21 7 8 4 14 3 11 3 11 3 11 3 10 3 10 15 25 15 25 4 9 4 9 22 29 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">102.7861 -147.8165 -20.667 76.0685 -165.5357 -49.7794 -82.2054 166.1817 43.8392 -0.7083 179.3407 178.7535 -1.451 2.4615 -177.743 -179.4881 0.8788 -3.2634 177.1035 -1.5167 178.1455 179.1299 -1.2079 -0.1968 179.8622 179.1169 -0.8241 -0.3536 -179.9953 -179.749 0.3235 129.4786 -48.2272 -117.7339 64.5603 2.0171 -175.6887 151.1747 -31.2014 -28.6226 149.0013 1.5222 -178.1245 -178.6867 1.6665 179.1624 -0.9141 -1.1703 178.7532 -159.3226 21.8919 89.6021 -89.1834 -36.2122 145.0023 177.5897 55.9521 -62.0957 -2.3541 -123.9917 117.9605 0.7411 -118.4196 119.7907 -179.3206 61.5187 -60.271 -178.5793 1.4388 0.1099 -179.8719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11471 LenP2D= 36129.</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= 250 RedAO= T EigKep= 1.82D-03 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 22 out of a maximum of 178</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="105">0.00096 0.00248 0.00378 0.00454 0.00842 0.00951 0.01156 0.01319 0.01382 0.01409 0.01467 0.01639 0.01677 0.01763 0.01802 0.01818 0.02018 0.02203 0.02718 0.03055 0.03176 0.03291 0.03559 0.04037 0.05339 0.05641 0.06480 0.06966 0.07245 0.07293 0.07433 0.07533 0.07791 0.09978 0.10301 0.12165 0.14296 0.14631 0.15852 0.15972 0.15996 0.15999 0.16010 0.16020 0.16098 0.16160 0.16271 0.16357 0.16468 0.20008 0.21116 0.21627 0.22787 0.23174 0.23602 0.23752 0.24435 0.24870 0.24963 0.25008 0.25044 0.25099 0.25517 0.26304 0.26472 0.28001 0.30742 0.31081 0.32362 0.32567 0.32773 0.32825 0.32944 0.33140 0.33274 0.33431 0.33532 0.33552 0.33593 0.34144 0.34465 0.34535 0.34678 0.35394 0.35714 0.35966 0.37402 0.38747 0.40235 0.40734 0.41626 0.42049 0.43072 0.43838 0.45333 0.48479 0.51660 0.59286 0.59843 0.64511 0.77274 0.97045 1.02019 1.03330 1.10255</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26287923D-07.</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">0.00154197 0.00000253 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000225 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.69580 2.85864 2.84356 2.68213 2.37556 2.38950 2.35798 2.40217 2.64692 2.60816 1.96180 2.67787 2.63441 1.93656 2.50270 2.71175 2.91162 2.08764 2.84169 2.60909 2.79695 2.06426 2.84780 2.08287 2.08459 2.84638 2.87103 2.56585 2.07659 2.07714 2.08701 2.08670 2.07683 2.08876 2.08839 2.07074 2.07276 2.02462 2.06424 2.06161 2.13225 2.08812 2.23875 1.94749 2.09634 2.08001 1.94178 1.86059 1.97745 1.83277 1.90588 1.93981 2.08863 2.08536 2.10880 2.08918 2.12026 2.07180 2.06084 2.20033 2.02201 2.11757 2.08909 2.07647 2.11781 2.14413 2.02125 1.95310 1.77800 1.90119 1.95538 1.94307 1.92629 2.13453 1.91902 2.22958 2.12730 2.15092 2.00496 2.14728 2.03185 2.10400 1.91702 1.92019 1.90653 1.91395 1.93350 1.87220 1.90134 1.93808 1.93907 1.90065 1.90107 1.88293 2.12026 2.11711 2.04581 1.71377 -2.58057 -0.44143 1.09662 -3.09479 -1.05936 -1.54422 2.73279 0.65128 0.01114 -3.14086 3.10024 -0.01134 -0.09435 3.07726 3.13483 -0.00485 0.04485 -3.09483 -0.07062 3.06925 3.10891 -0.03440 0.01014 -3.12799 3.11095 -0.02718 0.02149 -3.11823 3.11979 -0.02079 2.04893 -1.02654 -2.17233 1.03539 -0.11367 3.09404 2.86717 -0.34177 -0.30484 2.76940 0.01018 3.14056 -3.10105 0.02934 -3.13485 0.00571 0.01787 -3.12475 -2.02338 1.10762 2.27537 -0.87681 0.10882 -3.04336 -3.08248 1.09225 -0.95853 0.04798 -2.06047 2.17193 0.02150 -2.07166 2.11579 -3.12361 1.06641 -1.02932 -3.12831 0.01292 0.02429 -3.11766</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00006 0.00007 -0.00016 0.00006 0.00002 -0.00003 -0.00007 -0.00007 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00013 -0.00004 -0.00005 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">0.00005 0.00006 -0.00009 0.00005 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00009 -0.00010 0.00000 0.00002 -0.00001 0.00011 -0.00004 -0.00007 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 0.00013 -0.00004 -0.00007 0.00004 0.00003 0.00003 0.00004 -0.00007 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00006 -0.00008 0.00003 -0.00004 0.00008 -0.00002 0.00003 -0.00002 0.00006 0.00000 -0.00006 -0.00003 0.00006 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00092 0.00085 0.00078 -0.00062 -0.00059 -0.00056 0.00044 0.00049 0.00050 -0.00009 -0.00055 -0.00005 0.00007 0.00011 0.00023 0.00009 -0.00004 -0.00007 -0.00020 0.00000 0.00012 -0.00008 0.00004 -0.00008 -0.00014 0.00000 -0.00006 0.00002 -0.00011 -0.00005 -0.00002 0.00011 0.00008 0.00006 0.00002 0.00017 0.00013 0.00053 0.00057 0.00041 0.00045 -0.00008 -0.00010 0.00004 0.00002 0.00008 0.00005 0.00010 0.00007 -0.00055 -0.00044 -0.00054 -0.00043 -0.00064 -0.00053 0.00054 0.00059 0.00055 0.00005 0.00010 0.00007 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00005 0.00014 -0.00001 0.00002 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00016 0.00018 -0.00004 0.00004 -0.00003 -0.00008 -0.00003 -0.00011 -0.00004 0.00004 -0.00002 -0.00007 0.00001 0.00002 -0.00005 0.00002 0.00011 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00024 0.00008 0.00000 -0.00007 0.00008 -0.00020 0.00014 0.00007 0.00000 -0.00010 -0.00008 -0.00001 0.00021 -0.00006 0.00005 0.00004 -0.00001 -0.00002 -0.00010 -0.00008 0.00018 -0.00020 0.00000 0.00021 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00034 -0.00014 -0.00011 -0.00014 0.00000 0.00003 -0.00004 -0.00001 0.00004 -0.00009 0.00012 -0.00003 -0.00010 0.00011 -0.00001 -0.00006 -0.00016 0.00027 -0.00027 0.00008 0.00016 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00009 0.00007 0.00007 -0.00064 -0.00072 -0.00079 -0.00025 -0.00023 -0.00037 0.00015 -0.00036 -0.00004 -0.00038 0.00009 -0.00026 -0.00027 0.00020 -0.00039 0.00009 0.00038 -0.00004 0.00005 -0.00038 -0.00028 -0.00042 0.00007 -0.00006 -0.00004 0.00043 -0.00011 0.00005 0.00079 0.00072 0.00075 0.00067 0.00083 0.00075 -0.00122 -0.00115 -0.00087 -0.00080 0.00041 0.00035 0.00006 0.00000 -0.00008 -0.00024 -0.00002 -0.00018 -0.00084 -0.00063 -0.00079 -0.00058 -0.00073 -0.00053 0.00356 0.00404 0.00379 0.00302 0.00350 0.00325 0.00013 0.00015 0.00014 0.00027 0.00028 0.00028 0.00005 0.00076 -0.00017 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00011 0.00024 -0.00013 0.00010 0.00000 -0.00007 0.00001 -0.00011 -0.00006 0.00005 -0.00003 -0.00006 0.00004 0.00001 -0.00007 0.00004 0.00006 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00034 -0.00003 0.00000 -0.00005 0.00007 -0.00009 0.00010 0.00000 0.00004 -0.00012 -0.00009 -0.00003 0.00018 0.00008 0.00000 -0.00003 0.00003 0.00001 -0.00007 -0.00003 0.00011 -0.00015 -0.00003 0.00019 -0.00002 0.00001 0.00001 -0.00005 0.00007 -0.00002 0.00041 -0.00020 -0.00019 -0.00011 -0.00004 0.00012 -0.00005 0.00003 0.00002 -0.00004 0.00012 -0.00008 -0.00013 0.00016 -0.00003 -0.00009 -0.00020 0.00030 -0.00029 0.00009 0.00018 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00083 0.00092 0.00084 -0.00126 -0.00131 -0.00135 0.00019 0.00026 0.00013 0.00006 -0.00091 -0.00008 -0.00031 0.00020 -0.00002 -0.00019 0.00016 -0.00046 -0.00012 0.00039 0.00007 -0.00003 -0.00034 -0.00037 -0.00056 0.00008 -0.00011 -0.00002 0.00032 -0.00015 0.00003 0.00090 0.00079 0.00080 0.00069 0.00100 0.00089 -0.00069 -0.00058 -0.00046 -0.00035 0.00033 0.00025 0.00010 0.00002 0.00000 -0.00019 0.00008 -0.00010 -0.00139 -0.00107 -0.00133 -0.00101 -0.00137 -0.00106 0.00410 0.00463 0.00434 0.00307 0.00360 0.00331 0.00012 0.00012 0.00013 0.00031 0.00031 0.00033 0.00019 0.00075 -0.00014 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.69569 2.85888 2.84343 2.68223 2.37557 2.38943 2.35799 2.40207 2.64686 2.60821 1.96177 2.67781 2.63445 1.93658 2.50263 2.71179 2.91168 2.08762 2.84172 2.60908 2.79693 2.06425 2.84782 2.08283 2.08458 2.84632 2.87106 2.56585 2.07657 2.07716 2.08705 2.08664 2.07682 2.08875 2.08839 2.07073 2.07272 2.02496 2.06421 2.06161 2.13219 2.08819 2.23866 1.94759 2.09634 2.08004 1.94165 1.86050 1.97743 1.83295 1.90595 1.93981 2.08859 2.08539 2.10881 2.08911 2.12022 2.07191 2.06069 2.20030 2.02220 2.11755 2.08910 2.07648 2.11776 2.14419 2.02123 1.95351 1.77780 1.90100 1.95527 1.94303 1.92641 2.13448 1.91904 2.22960 2.12726 2.15104 2.00488 2.14715 2.03201 2.10397 1.91693 1.92000 1.90683 1.91366 1.93359 1.87238 1.90138 1.93803 1.93907 1.90066 1.90106 1.88295 2.12022 2.11718 2.04579 1.71459 -2.57965 -0.44059 1.09536 -3.09610 -1.06071 -1.54403 2.73306 0.65141 0.01120 3.14142 3.10016 -0.01165 -0.09414 3.07724 3.13464 -0.00469 0.04439 -3.09495 -0.07024 3.06933 3.10888 -0.03474 0.00977 -3.12855 3.11102 -0.02729 0.02147 -3.11791 3.11963 -0.02076 2.04984 -1.02575 -2.17152 1.03608 -0.11268 3.09493 2.86648 -0.34235 -0.30531 2.76905 0.01051 3.14081 -3.10094 0.02936 -3.13486 0.00552 0.01795 -3.12486 -2.02477 1.10655 2.27404 -0.87782 0.10745 -3.04442 -3.07838 1.09689 -0.95419 0.05105 -2.05686 2.17525 0.02162 -2.07155 2.11593 -3.12330 1.06672 -1.02899 -3.12813 0.01367 0.02415 -3.11724</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">0.000156 0.000026 0.009857 0.001542</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">-3.756507e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 14 14 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 16 10 17 12 15 17 18 11 13 24 13 18 28 13 15 12 23 12 14 15 25 19 26 27 20 21 22 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4266 1.5127 1.5047 1.4193 1.2571 1.2645 1.2478 1.2712 1.4007 1.3802 1.0381 1.4171 1.3941 1.0248 1.3244 1.435 1.5408 1.1047 1.5038 1.3807 1.4801 1.0924 1.507 1.1022 1.1031 1.5062 1.5193 1.3578 1.0989 1.0992 1.1044 1.1042 1.099 1.1053 1.1051 1.0958 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">10 10 11 11 13 13 13 18 13 1 1 1 2 2 12 7 7 12 3 3 10 7 7 8 11 11 15 4 4 9 1 1 1 19 19 26 2 2 5 6 6 8 16 16 22 17 17 17 30 30 31 18 18 18 33 33 34 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">16 17 13 24 24 18 28 28 15 2 12 23 12 23 23 12 14 14 10 11 11 8 9 9 15 25 25 9 14 14 19 26 27 26 27 27 5 20 20 8 21 21 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.0022 118.2721 118.1214 122.1689 119.6407 128.271 111.583 120.1112 119.1756 111.2555 106.6042 113.2997 105.0103 109.1988 111.1429 119.6695 119.4826 120.8252 119.7012 121.4817 118.7051 118.0775 126.0696 115.8528 121.3276 119.6963 118.9731 121.3414 122.8493 115.8093 111.9043 101.8718 108.9302 112.0351 111.3295 110.3685 122.2996 109.9517 127.7456 121.8851 123.2386 114.876 123.0303 116.4163 120.5506 109.8371 110.0191 109.2361 109.6612 110.7815 107.2692 108.9385 111.0439 111.1008 108.8995 108.9233 107.8842 121.4821 121.3015 117.2164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 16 16 10 10 10 17 17 17 10 10 13 13 24 24 11 11 24 24 18 18 28 28 13 13 28 28 15 15 13 13 1 1 2 2 23 23 7 7 14 14 7 7 12 12 11 11 25 25 1 1 26 26 27 27 2 2 2 5 5 5 6 6 6 8 8 8 16 16 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">10 10 10 16 16 16 10 10 10 17 17 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 13 13 15 15 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 12 23 19 26 27 1 12 23 5 20 12 14 12 14 8 9 8 9 7 9 7 9 6 21 6 21 7 8 4 14 3 11 3 11 3 11 3 10 3 10 15 25 15 25 4 9 4 9 22 29 22 29 22 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">98.1916 -147.8557 -25.2923 62.8316 -177.3184 -60.6967 -88.4772 156.5776 37.3158 0.6382 180.0418 177.6308 -0.6496 -5.4056 176.314 179.6124 -0.2781 2.5696 -177.3209 -4.0464 175.8553 178.1274 -1.971 0.581 -179.2206 178.2442 -1.5573 1.2314 -178.6612 178.7507 -1.1912 117.3951 -58.8165 -124.4651 59.3233 -6.513 177.2754 164.277 -19.5818 -17.4662 158.675 0.5832 179.941 -177.6768 1.6809 -179.6138 0.3271 1.0238 -179.0352 -115.9312 63.4621 130.3692 -50.2375 6.2348 -174.372 -176.6132 62.5816 -54.9199 2.7493 -118.0559 124.4426 1.2319 -118.6976 121.2261 -178.9696 61.1009 -58.9754 -179.2391 0.7401 1.3918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.052707"
                                 y3="-0.922088"
                                 z3="1.764428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.977144"
                                 y3="-0.086474"
                                 z3="-0.172755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.308101"
                                 y3="2.402363"
                                 z3="1.800448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.851894"
                                 y3="2.504932"
                                 z3="1.209041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.709379"
                                 y3="-1.510529"
                                 z3="0.109284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.233467"
                                 y3="-1.413612"
                                 z3="-2.261211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.73463"
                                 y3="0.378784"
                                 z3="-0.312677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.348702"
                                 y3="-0.631142"
                                 z3="-1.853452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.083214"
                                 y3="0.956482"
                                 z3="-0.299342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.816113"
                                 y3="0.139388"
                                 z3="1.249705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.507767"
                                 y3="1.270881"
                                 z3="0.751128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.895654"
                                 y3="1.391536"
                                 z3="1.296821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.062118"
                                 y3="0.270503"
                                 z3="-0.780418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.514871"
                                 y3="2.010375"
                                 z3="1.276802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.906851"
                                 y3="1.8901"
                                 z3="0.779014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.795331"
                                 y3="-1.948195"
                                 z3="2.489923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.96491"
                                 y3="-0.948719"
                                 z3="-0.652454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.417828"
                                 y3="-1.437923"
                                 z3="-2.547946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.16531"
                                 y3="-1.447945"
                                 z3="3.85059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.871766"
                                 y3="-0.985119"
                                 z3="-2.128806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.017676"
                                 y3="-2.28389"
                                 z3="-3.623798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.152787"
                                 y3="-1.970164"
                                 z3="4.57255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.802416"
                                 y3="0.280373"
                                 z3="1.7343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.042552"
                                 y3="-0.213788"
                                 z3="-0.688613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.351851"
                                 y3="2.729769"
                                 z3="2.082543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.036238"
                                 y3="-2.756659"
                                 z3="2.534693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.661384"
                                 y3="-2.273652"
                                 z3="1.878405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.349969"
                                 y3="-0.65078"
                                 z3="-2.115725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.542106"
                                 y3="-0.627347"
                                 z3="4.215339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.658436"
                                 y3="-1.619737"
                                 z3="-2.564962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.949192"
                                 y3="0.019652"
                                 z3="-2.575258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.88796"
                                 y3="-1.385549"
                                 z3="-2.458177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.236583"
                                 y3="-2.893386"
                                 z3="-4.112689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.496485"
                                 y3="-1.687958"
                                 z3="-4.416654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.772658"
                                 y3="-2.988375"
                                 z3="-3.240315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.405116"
                                 y3="-1.622143"
                                 z3="5.565848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.786263"
                                 y3="-2.780364"
                                 z3="4.236693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.303370 0.000000 3.334441 3.245837 0.000000 6.008996 6.527054 5.194789 0.000000 3.184913 2.260114 4.892535 8.631700 0.000000 4.254599 3.318094 5.782315 6.363226 4.601595 0.000000 3.033349 2.754952 3.568322 4.068595 4.847347 2.694556 0.000000 4.974263 4.672724 5.993776 4.633941 6.428530 2.291887 2.449320 0.000000 4.989390 5.168269 5.077730 2.294294 7.238262 4.193725 2.418628 2.339939 0.000000 1.405155 1.449254 2.383789 6.141967 2.758123 4.351910 3.000773 5.250617 5.202941 0.000000 2.875929 2.978381 2.383002 3.593849 5.092399 4.044246 1.406764 3.713566 2.799154 2.632351 0.000000 2.365624 2.348146 1.202299 4.877148 4.212989 4.669407 2.504791 4.953917 4.309107 1.554780 1.510606 0.000000 4.195313 4.100283 4.750166 3.486247 6.105229 2.893606 1.411641 1.430558 1.320848 4.379414 2.400499 3.784184 0.000000 3.928050 4.323443 2.897763 2.389739 6.407234 5.087555 2.407760 4.179878 2.460614 3.820573 1.355523 2.488773 2.749325 0.000000 4.955557 5.354075 4.367100 1.206668 7.469091 5.225367 2.862588 3.687556 1.437219 5.058946 2.477865 3.869849 2.401769 1.483195 0.000000 1.459702 3.254061 4.431718 7.304940 3.085867 5.193753 4.435099 6.145937 6.325927 2.428287 4.323207 3.658786 5.522469 5.300884 6.306365 0.000000 3.081971 1.396159 4.471185 7.865220 1.204205 3.610241 3.945163 5.456897 6.350928 2.474251 4.353866 3.682158 5.174349 5.704972 6.677243 3.498771 0.000000 4.996619 4.358186 6.409915 5.965378 5.775326 1.218819 2.960340 1.414123 3.682785 5.231485 4.364598 5.304740 2.541256 5.150619 4.935746 5.997074 4.800063 0.000000 2.422082 4.251625 4.445533 7.668752 4.047893 6.565777 5.392530 7.319806 7.109867 3.066948 4.913656 4.024477 6.501573 5.668165 6.804700 1.496178 4.600651 7.333501 0.000000 4.297699 2.331104 5.418406 8.278242 2.446773 3.137453 4.262000 5.239695 6.525223 3.713927 4.980442 4.613938 5.266683 6.309813 7.079175 4.839306 1.479735 4.333743 6.038747 0.000000 6.349389 5.718122 7.902165 7.046524 6.879909 2.407785 4.438419 2.444438 4.763128 6.657420 5.835769 6.797701 3.822526 6.535243 6.131686 7.213134 5.952960 1.494301 8.605966 5.275268 0.000000 3.659829 5.239117 5.496036 8.966897 4.521261 7.647010 6.670458 8.564629 8.437316 4.156706 6.205425 5.208270 7.801929 6.963740 8.124763 2.486062 5.327224 8.477928 1.330056 6.779193 9.695991 0.000000 2.123276 2.110097 2.596188 7.035936 2.582748 5.296251 4.087847 6.343252 6.263662 1.107927 3.592359 2.249847 5.476093 4.673455 6.008288 2.559629 2.689548 6.253050 2.805650 4.065694 7.649702 3.639140 0.000000 2.745817 2.006231 3.826393 5.114610 3.970365 1.997205 1.047130 2.692421 3.360279 2.650911 2.140081 2.691987 2.161620 3.351913 3.908868 4.022871 3.013571 2.662393 5.160776 3.267041 4.140673 6.359108 3.705611 0.000000 4.383966 4.909155 2.694832 2.657776 6.891294 6.106274 3.412502 5.270815 3.437374 4.176085 2.147905 2.731210 3.840445 1.092393 2.195964 5.652792 6.296500 6.230204 5.740183 7.026720 7.625118 6.970026 4.835158 4.276470 0.000000 1.989781 3.917329 5.218097 7.303118 3.818525 5.139710 4.590696 5.935609 6.228086 3.262896 4.667562 4.331237 5.454675 5.551131 6.342139 1.109883 4.140813 5.796096 2.172354 5.315613 6.890349 3.041581 3.603273 4.224134 6.000692 0.000000 2.104176 3.075580 4.868528 8.105905 2.193271 5.124085 4.834167 6.459532 6.940948 2.632966 4.886511 4.109701 5.987782 6.012979 7.039228 1.109020 2.872773 6.077088 2.194857 4.214536 7.222738 2.755358 2.561972 4.206055 6.417316 1.817996 0.000000 5.874755 5.698395 6.808503 4.611346 7.451458 3.211801 3.339309 1.035233 2.440020 6.216019 4.470989 5.817374 2.071320 4.685997 3.877104 7.026336 6.489039 2.130629 8.163987 6.230725 2.591590 9.421233 7.317211 3.706320 5.748569 6.730522 7.397510 0.000000 2.516614 4.442654 3.881443 6.924178 4.726179 6.761403 5.167084 7.208927 6.654656 3.075378 4.450394 3.607151 6.225283 4.993765 6.159471 2.187652 5.081639 7.426996 1.093072 6.491854 8.767454 2.127217 2.927096 5.144749 4.918743 2.759428 3.069913 8.000957 0.000000 5.100996 3.301559 6.384212 9.362748 2.676960 3.909177 5.325965 6.129378 7.564376 4.586977 6.058826 5.622641 6.283498 7.395943 8.161135 5.397306 2.142179 5.079547 6.589252 1.100828 5.812098 7.163976 4.777744 4.309524 8.100647 5.845938 4.600568 7.089318 7.171902 0.000000 4.828706 2.593870 5.245693 8.170208 3.182154 3.504595 4.338063 5.386299 6.515164 3.991058 4.957921 4.592611 5.328940 6.223279 7.003068 5.555167 2.152943 4.603926 6.637758 1.102215 5.574542 7.422397 4.319932 3.473108 6.894840 6.122001 5.017688 6.351384 6.964963 1.786261 0.000000 4.329300 2.630343 5.728909 7.844122 3.150404 2.130736 3.820212 4.345587 5.904087 4.009861 4.805806 4.774608 4.600054 6.087826 6.648270 4.980848 2.147388 3.307421 6.315169 1.112072 4.173689 7.167474 4.603085 2.812456 6.931836 5.247297 4.493646 5.300289 6.725348 1.789087 1.764798 0.000000 6.608129 5.807743 8.335800 8.018884 6.648300 2.573702 5.039756 3.385071 5.724783 6.875459 6.444300 7.222866 4.668590 7.291840 7.042747 7.326689 5.779922 2.144678 8.779293 4.945281 1.104810 9.775085 7.782900 4.532188 8.367440 7.026528 7.174359 3.671995 9.067089 5.289504 5.326368 3.843664 0.000000 7.168619 6.370933 8.358107 7.146041 7.682991 3.137268 4.921197 2.776455 4.928445 7.351552 6.278192 7.323502 4.152885 6.859787 6.321856 8.135614 6.674018 2.172116 9.494065 5.877614 1.101369 10.620720 8.353856 4.745332 7.941414 7.870418 8.159315 2.664291 9.588869 6.427789 5.996838 4.811491 1.769973 0.000000 6.629511 6.355436 8.433383 7.151080 7.444504 3.144203 4.905342 2.767612 4.930280 7.141428 6.261199 7.295597 4.144424 6.853749 6.322383 7.401630 6.616412 2.172289 8.777094 6.091634 1.101524 9.858423 8.155548 4.704777 7.940320 6.921857 7.499396 2.657507 8.931877 6.609708 6.498469 4.990206 1.769064 1.775142 0.000000 4.524898 6.109742 5.896809 9.416937 5.466180 8.633981 7.463127 9.441108 9.118563 4.925141 6.845566 5.796917 8.587657 7.469764 8.665481 3.486980 6.270132 9.440783 2.123576 7.739377 10.690845 1.082326 4.320136 7.239377 7.328116 4.010812 3.817701 10.275275 2.506851 8.134756 8.317510 8.169622 10.809047 11.596705 10.843431 0.000000 4.127664 5.474777 6.239971 9.769466 4.319016 7.762023 7.149507 8.907683 9.040428 4.618283 6.855687 5.865426 8.287506 7.733961 8.863778 2.776242 5.285197 8.655405 2.133519 6.676735 9.783635 1.081904 4.074069 6.697860 7.835952 3.234193 2.661509 9.788470 3.110013 6.901152 7.412385 7.097207 9.744431 10.749265 9.948284 1.803719 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3252158 0.2150317 0.1555341</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">1.13232 0.85939 0.94298 0.88921 1.15923 1.03985 1.24663 0.35912 0.21374 0.39567 1.13233 0.85933 0.94225 0.88900 1.18575 1.19607 1.07313 0.37542 0.40844 0.23891 1.13247 0.85916 0.97848 0.84788 1.27145 1.14385 0.98280 0.36970 0.23598 0.29790 1.13244 0.85922 0.97455 0.83038 1.16775 1.08778 1.15480 0.28229 0.32283 0.36302 1.13244 0.85922 0.97357 0.83834 1.10730 1.08699 1.22152 0.32326 0.34589 0.32317 1.13237 0.85932 0.96428 0.84732 1.08059 1.16773 1.18531 0.18563 0.41598 0.40913 1.15913 0.83109 0.82371 0.77646 0.99588 1.07238 1.04654 0.17155 0.32030 0.27154 1.15920 0.83109 0.82892 0.73710 0.99993 1.06605 1.04055 0.17707 0.29564 0.27746 1.15970 0.83036 0.88185 0.72930 1.09187 0.90795 0.94638 0.22556 0.12130 0.15704 1.17451 0.81386 0.76303 0.60274 0.94333 0.83020 0.73563 0.23210 0.02868 0.03455 1.17438 0.81393 0.76804 0.31339 0.93442 0.83303 0.81574 -0.09001 0.03259 0.00681 1.17455 0.81369 0.79486 0.34695 0.89264 0.87381 0.72898 0.09491 0.04769 0.15195 1.17441 0.81438 0.78058 0.19614 0.86142 0.83811 0.82944 0.20384 0.07575 0.06043 1.17433 0.81399 0.75276 0.57256 0.90080 0.85479 0.87837 0.02178 0.20082 0.23503 1.17445 0.81406 0.79067 0.26543 0.90788 0.80674 0.81523 0.15643 0.13399 0.15173 1.17438 0.81405 0.75115 0.65096 0.93013 0.80388 0.87395 0.19873 0.10546 0.07086 1.17463 0.81397 0.81808 0.18848 0.76544 0.74928 0.94369 0.09868 0.11434 0.00516 1.17453 0.81412 0.80054 0.21475 0.86141 0.80147 0.83405 0.04920 0.10587 0.08623 1.17445 0.81416 0.76454 0.42635 0.87184 0.85937 0.86992 0.09703 0.15541 0.01489 1.17410 0.81429 0.72124 0.74133 0.97196 0.94753 0.85335 0.22984 0.21950 0.13132 1.17413 0.81431 0.72463 0.72166 0.94460 0.91668 0.90150 0.24012 0.19169 0.17194 1.17441 0.81428 0.75526 0.57722 0.86116 0.85481 0.92017 0.17278 0.22146 0.21653 0.50576 0.19408 0.45139 0.09607 0.50536 0.21566 0.51032 0.25571 0.50577 0.23026 0.47846 0.16266 0.51306 0.24112 0.50518 0.25527 0.50175 0.24356 0.49045 0.19890 0.50241 0.23244 0.50377 0.23962 0.50373 0.23977 0.51792 0.25459 0.51811 0.25455</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7568 -6.1422 -4.6360</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1743</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.0210 -134.6786 -106.9639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.2156 15.6877 -0.3397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.1332 -4.7908 22.9240 18.2156 15.6877 -0.3397</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.4819 13.3522 -131.1503 -7.8005 -60.5829 -94.9424 -19.9285 -21.1706 -64.1622 -20.8762</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4682.8936 -1948.5686 -3193.6591 988.6762 -494.2166 675.7535 -236.6320 -455.7649 -130.1788 -1144.7383 -1078.3855 -868.4076 -128.5527 -151.1657 205.6070</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="0.798885"
                                 y3="-1.10107"
                                 z3="1.924188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.839201"
                                 y3="-0.201728"
                                 z3="-0.066956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.061233"
                                 y3="2.198458"
                                 z3="2.225281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.885799"
                                 y3="2.904506"
                                 z3="0.82916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.771048"
                                 y3="-1.442833"
                                 z3="0.370946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.234961"
                                 y3="-1.529694"
                                 z3="-2.12226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.864003"
                                 y3="0.347447"
                                 z3="-0.255148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.342132"
                                 y3="-0.556029"
                                 z3="-1.914333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.121656"
                                 y3="1.144488"
                                 z3="-0.536156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.574565"
                                 y3="-0.02298"
                                 z3="1.403513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.627927"
                                 y3="1.253484"
                                 z3="0.786628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.695604"
                                 y3="1.238768"
                                 z3="1.500299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.107033"
                                 y3="0.355242"
                                 z3="-0.854901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.627999"
                                 y3="2.125397"
                                 z3="1.16856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.952207"
                                 y3="2.114681"
                                 z3="0.507501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.571689"
                                 y3="-2.195191"
                                 z3="2.627048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.98864"
                                 y3="-0.936428"
                                 z3="-0.458733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.442768"
                                 y3="-1.440167"
                                 z3="-2.508362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.283609"
                                 y3="-1.682506"
                                 z3="3.852344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.071493"
                                 y3="-0.998413"
                                 z3="-1.961413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.018385"
                                 y3="-2.271585"
                                 z3="-3.642223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.636077"
                                 y3="-1.670738"
                                 z3="3.971869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.534881"
                                 y3="0.11896"
                                 z3="1.930839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.125027"
                                 y3="-0.287571"
                                 z3="-0.613474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.447997"
                                 y3="2.832794"
                                 z3="1.981233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.772093"
                                 y3="-2.909687"
                                 z3="2.881998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.278969"
                                 y3="-2.649337"
                                 z3="1.912647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.302593"
                                 y3="-0.486845"
                                 z3="-2.264925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.64791"
                                 y3="-1.299143"
                                 z3="4.662566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.927837"
                                 y3="-1.618256"
                                 z3="-2.262514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.185067"
                                 y3="0.018861"
                                 z3="-2.37608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.128798"
                                 y3="-1.411926"
                                 z3="-2.360997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.236791"
                                 y3="-2.942881"
                                 z3="-4.024704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.371807"
                                 y3="-1.626746"
                                 z3="-4.467459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.874226"
                                 y3="-2.878792"
                                 z3="-3.295601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.127137"
                                 y3="-1.303244"
                                 z3="4.879923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.282878"
                                 y3="-2.029695"
                                 z3="3.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.419861 0.000000 3.323608 3.408883 0.000000 6.260190 6.574750 5.188524 0.000000 3.370921 2.337548 4.903127 8.816837 0.000000 4.198368 3.207790 5.871997 6.457679 4.719293 0.000000 3.100468 2.764837 3.644900 4.104329 5.008073 2.721298 0.000000 4.989720 4.584962 6.025487 4.678137 6.586341 2.330542 2.398756 0.000000 5.144557 5.161642 5.121811 2.354924 7.417980 4.242637 2.410650 2.323529 0.000000 1.426555 1.504746 2.423551 6.222188 2.811888 4.239769 2.972370 5.160693 5.213424 0.000000 2.978886 2.988808 2.411631 3.652589 5.176282 4.045012 1.400689 3.675326 2.824946 2.619328 0.000000 2.380166 2.416430 1.257095 4.920809 4.233766 4.653307 2.511657 4.910077 4.327530 1.540762 1.503755 0.000000 4.276510 4.062492 4.787784 3.535366 6.267983 2.943439 1.380177 1.417069 1.324374 4.335625 2.385206 3.765948 0.000000 4.107411 4.354709 2.890323 2.412439 6.520595 5.111725 2.402444 4.147802 2.469666 3.863567 1.380670 2.509043 2.730808 0.000000 5.139917 5.352883 4.366405 1.264469 7.607675 5.251717 2.839955 3.656523 1.434994 5.085676 2.494364 3.880645 2.380353 1.480081 0.000000 1.512726 3.362011 4.441411 7.682674 3.239324 5.124725 4.550237 6.215223 6.571666 2.493100 4.485401 3.718758 5.671126 5.570698 6.597963 0.000000 3.240439 1.419324 4.554815 7.979308 1.247788 3.675717 4.066035 5.539008 6.455379 2.510369 4.407516 3.718508 5.271740 5.773752 6.748077 3.621364 0.000000 4.978704 4.273817 6.474333 5.998636 5.956030 1.271175 2.933856 1.394068 3.659057 5.139599 4.333206 5.274343 2.529561 5.125165 4.900080 6.002454 4.908372 0.000000 2.502051 4.213207 4.382171 8.260866 3.793421 6.485556 5.558746 7.478034 7.514500 3.041964 5.147397 4.072802 6.751911 6.083050 7.281509 1.506992 4.431600 7.375852 0.000000 4.502575 2.396292 5.638221 8.451272 2.475234 3.352726 4.495644 5.431875 6.706599 3.809854 5.129180 4.757445 5.465701 6.452918 7.216084 4.973496 1.506238 4.568682 5.906650 0.000000 6.347601 5.652239 7.993305 7.090304 7.092946 2.457904 4.434434 2.456328 4.747041 6.589762 5.828739 6.792190 3.831089 6.529125 6.109955 7.224834 6.081740 1.519286 8.661564 5.509352 0.000000 3.545021 4.658203 4.964984 9.348159 3.610651 7.221027 6.495495 8.463388 8.597368 3.682579 6.072773 4.818740 7.770818 7.069631 8.350852 2.518986 4.537468 8.236578 1.357790 5.997884 9.503071 0.000000 2.121838 2.139625 2.565667 7.085061 2.529935 5.178580 4.047611 6.247096 6.255731 1.104729 3.549608 2.195967 5.418813 4.683634 6.009736 2.601488 2.651376 6.161093 2.645864 4.084862 7.583268 2.929412 0.000000 2.820483 2.040648 3.955513 5.139451 4.181281 1.957393 1.038139 2.584542 3.322131 2.650822 2.141972 2.733347 2.097580 3.355143 3.875609 4.125390 3.184318 2.579829 5.262214 3.541183 4.085882 6.089698 3.703229 0.000000 4.530675 4.920272 2.599649 2.697275 6.936313 6.110762 3.394024 5.240137 3.462479 4.198225 2.143319 2.714266 3.823120 1.092360 2.224910 5.900526 6.312228 6.197959 6.149298 7.116769 7.615989 7.077587 4.819829 4.268423 0.000000 2.046757 4.143440 5.158297 7.727543 4.177412 5.287829 4.809097 6.184084 6.578859 3.341101 4.866480 4.373171 5.737032 5.835099 6.689762 1.102206 4.468480 6.010081 2.175367 5.691998 7.124563 3.305332 3.631091 4.460789 6.222239 0.000000 2.141941 3.178524 5.008168 8.368003 2.461462 4.884048 4.853692 6.354706 7.039637 2.766433 4.994995 4.218346 5.993649 6.214190 7.213564 1.103115 3.010172 5.904129 2.167304 4.285089 7.033244 2.653261 2.780160 4.211701 6.629385 1.810552 0.000000 5.894749 5.599143 6.812913 4.627608 7.609081 3.243185 3.268328 1.024786 2.383826 6.120398 4.415264 5.756756 2.031414 4.627839 3.817991 7.113963 6.560798 2.104051 8.369960 6.401781 2.594500 9.404485 7.214397 3.586631 5.699947 6.997431 7.299473 0.000000 2.873812 4.858940 4.303227 7.936473 4.790236 7.045014 5.762368 7.728406 7.466378 3.500772 5.168969 4.165071 6.875975 5.887881 7.076712 2.225319 5.306301 7.809891 1.098882 6.781897 9.129999 2.137277 3.203134 5.657136 5.817825 2.555647 3.127829 8.553213 0.000000 5.252265 3.345059 6.551719 9.542889 2.643949 4.166102 5.554749 6.368836 7.765849 4.639239 6.188630 5.724393 6.503516 7.526920 8.303181 5.458214 2.144902 5.379178 6.332384 1.099177 6.139055 6.241427 4.747889 4.573375 8.168282 6.171914 4.605851 7.318416 7.297714 0.000000 5.043849 2.681803 5.516687 8.282370 3.166398 3.762850 4.582717 5.576168 6.665366 4.108623 5.105481 4.765702 5.516653 6.337790 7.097439 5.704061 2.151135 4.854186 6.519244 1.104398 5.824533 6.584422 4.356869 3.762633 6.954831 6.484306 5.131615 6.508289 7.324106 1.801321 0.000000 4.497567 2.609802 5.933676 8.061269 3.187704 2.378702 4.060401 4.573979 6.118215 4.050664 4.960996 4.897942 4.830473 6.251716 6.817760 5.079810 2.141036 3.574716 6.221156 1.104235 4.424894 6.514911 4.574753 3.065573 7.047416 5.618980 4.451716 5.510445 7.040910 1.813508 1.778506 0.000000 6.551761 5.713092 8.412883 8.047930 6.830105 2.572947 5.017449 3.372315 5.694670 6.774591 6.413198 7.193470 4.656457 7.267082 7.004461 7.258954 5.881860 2.144731 8.719498 5.157465 1.099009 9.450311 7.685628 4.463539 8.335126 7.193001 6.906437 3.660119 9.300110 5.615455 5.571599 4.054496 0.000000 7.154214 6.255213 8.438645 7.132923 7.821679 3.174191 4.890244 2.768713 4.867972 7.253567 6.240374 7.296186 4.129039 6.811501 6.251829 8.136727 6.729103 2.176233 9.533894 6.025329 1.105323 10.359482 8.249927 4.657747 7.894717 8.095960 7.961229 2.648942 9.981123 6.674382 6.161229 4.973809 1.793462 0.000000 6.625575 6.309296 8.470327 7.175198 7.724326 3.187870 4.867646 2.754315 4.884929 7.073123 6.227853 7.259384 4.123661 6.820830 6.277295 7.437153 6.796602 2.176800 8.895362 6.377105 1.105129 9.831559 8.096951 4.633177 7.905778 7.173516 7.330342 2.639545 9.288565 6.994590 6.779156 5.296738 1.793570 1.786980 0.000000 4.455839 5.560540 5.358061 9.915694 4.525169 8.252863 7.348824 9.411253 9.373916 4.498903 6.775143 5.446017 8.631550 7.658420 8.995410 3.521552 5.471012 9.253612 2.144378 6.929010 10.551402 1.095789 3.640748 7.020677 7.522721 4.222402 3.745987 10.340031 2.488740 7.152157 7.435391 7.512396 10.523902 11.389227 10.878448 0.000000 3.812181 4.442879 5.397566 9.824243 2.897647 6.970242 6.619523 8.475353 8.864475 3.801860 6.366920 5.129584 7.915452 7.495136 8.750353 2.768412 3.997498 8.079824 2.143407 5.364732 9.276954 1.096855 3.031166 6.059606 7.607952 3.630206 2.441412 9.453637 3.119048 5.451667 6.006005 5.960301 9.107654 10.131922 9.677071 1.871696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3418901 0.2070301 0.1509117</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= 241 241 241 242 242 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11442 LenP2D= 35982.</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= 250 RedAO= T EigKep= 1.83D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-1118.02982376323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.17399128208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.855832481141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.10623628544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.932245003355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.38914609766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282909812224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.54290195967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153755862009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.57743545336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034533493685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58122676643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003791313070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58280843578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001581669354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58295825900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149823215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58296943395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011174953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58297429948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004865536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307773659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103437100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307813668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000400096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307798450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000152179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307954030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307964755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307965338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307965372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307965378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.58307965387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1118.58307965</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.114731662650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.332268401119e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.241361670379e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08460885e+00 -2.41652353e+00 -1.82393806e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012700878 0.000034598 0.003847919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010286603 0.016434093 -0.022027030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022912319 0.070347507 0.035462713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060980441 0.044400897 0.032795691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046884227 -0.036240433 0.035360128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067178465 -0.002868763 0.012878460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013381337 -0.004597187 -0.001309673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001524056 0.000382936 0.000902639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716345 -0.008218102 -0.008092687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010100218 0.006026673 -0.000864635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017198130 -0.015371730 -0.012686937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011310024 -0.060207785 -0.026512628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010976283 -0.000562160 0.001627714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019077430 0.013771582 0.007470921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057609468 -0.041079919 -0.030723102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007467981 -0.015437200 -0.002723870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029587181 0.027375155 -0.030269809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065519971 0.012790077 0.000032722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009655819 0.004776802 -0.009829459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001805085 -0.009993800 -0.024366457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001299511 -0.014524071 -0.016290432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017808491 -0.004813019 0.017841172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434903 0.002390591 0.001640762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009933345 0.006918057 0.000749273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004222699 -0.001335149 0.000696672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005556118 -0.001744053 0.002944526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430810 -0.001377475 0.005656209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008663701 0.002067148 0.004333913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151987 0.001776498 0.004101094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596489 0.000012912 0.002267802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000311159 0.002216312 0.002951315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003390084 0.002197052 0.005019846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489598 0.002657113 0.002899977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001858068 0.003608471 0.000230753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002509973 0.000573178 0.003150649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296359 0.005574324 0.009069059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004140124 -0.007961131 -0.008235208</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070347507</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020444580</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">-1118.61395599946</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396934164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013342180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396893760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396942962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000492022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396944946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396945680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396945770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396945769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61396945770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1118.61396946</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113653406379e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.300243894915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226058849851e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.829159 -18.806889 -18.793037 -18.789038 -18.785772 -18.730607 -14.081052 -14.073428 -14.008512 -10.057891 -10.054613 -10.048483 -10.033466 -10.027584 -10.001496 -9.991497 -9.966927 -9.936634 -9.933689 -9.924997 -9.919148 -9.916283 -1.035360 -1.003283 -0.994023 -0.977331 -0.959928 -0.944854 -0.930186 -0.888873 -0.834995 -0.753393 -0.739687 -0.716820 -0.711647 -0.682959 -0.640781 -0.632762 -0.616080 -0.574903 -0.567148 -0.548502 -0.522271 -0.507155 -0.505214 -0.496486 -0.483972 -0.466397 -0.458329 -0.452951 -0.445140 -0.434484 -0.430302 -0.421460 -0.410785 -0.410107 -0.404167 -0.402214 -0.390250 -0.385689 -0.382265 -0.376249 -0.373206 -0.361656 -0.353585 -0.348463 -0.344290 -0.337670 -0.328781 -0.315385 -0.312290 -0.288010 -0.266280 -0.258011 -0.256190 -0.255848 -0.251136 -0.241107 -0.237319 -0.219534 -0.196137 -0.132913 -0.093287 -0.073238 -0.057738 -0.040848 -0.033638 0.032209 0.035246 0.063807 0.073330 0.077884 0.082491 0.088332 0.096735 0.102267 0.106890 0.108996 0.112679 0.114520 0.125320 0.128462 0.135426 0.139007 0.144649 0.146398 0.149738 0.156403 0.159033 0.167394 0.172544 0.175891 0.186430 0.194343 0.205805 0.210231 0.213683 0.223349 0.229937 0.232578 0.235940 0.240001 0.251151 0.258247 0.259218 0.265903 0.271274 0.278333 0.279709 0.282513 0.289707 0.293989 0.298388 0.311467 0.318431 0.328717 0.334776 0.342542 0.344158 0.350541 0.354722 0.361011 0.368725 0.372855 0.378622 0.381167 0.391806 0.404923 0.411804 0.431144 0.440976 0.448765 0.457831 0.469081 0.478799 0.480932 0.492752 0.510000 0.513995 0.525664 0.532629 0.537205 0.546511 0.557292 0.559271 0.583244 0.612943 0.613904 0.641512 0.654618 0.663164 0.677312 0.694002 0.704606 0.713409 0.726672 0.733362 0.749273 0.758228 0.777270 0.785037 0.800494 0.808208 0.810571 0.831879 0.842201 0.847763 0.866886 0.880321 0.884401 0.898217 0.910986 0.929395 0.940365 0.951443 0.966825 0.972168 0.999322 1.005472 1.012133 1.020384 1.028471 1.056434 1.063215 1.078117 1.096334 1.097515 1.116318 1.150570 1.169763 1.191338 1.201419 1.204198 1.211321 1.259557 1.298734 1.311828 1.327414 1.362814 1.400891 1.440234 1.458741 1.607604 1.630929 1.662316 1.691618 1.714233 1.818217 22.311433 22.348238 22.370933 22.388310 22.410263 22.472321 22.523546 22.557960 22.577207 22.579481 22.606114 22.662054 22.687288 31.417748 31.488631 31.527334 41.469530 41.498983 41.502699 41.516046 41.529159 41.572613</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115277 29.116968 29.116662 29.116800 29.117082 29.117329 22.043916 22.043005 22.044967 15.958443 15.958814 15.957507 15.958279 15.954511 15.957368 15.954631 15.958305 15.954690 15.952926 15.956530 15.954226 15.956752 2.431127 2.341225 2.575563 2.654224 2.121230 2.813369 2.533766 2.086229 2.167775 1.764073 1.613262 1.651041 1.593421 1.639640 1.671140 1.768036 1.727455 1.804288 1.559359 1.839109 1.475675 1.690810 1.629342 1.613580 1.461236 1.676498 1.815511 1.179789 1.757797 1.292734 1.430402 1.197338 1.796598 1.332093 1.526500 1.858721 1.297737 1.987283 1.585786 1.509185 1.393778 1.543477 1.659593 1.805881 2.245975 1.637258 1.551590 1.848129 2.149624 2.230193 1.946900 2.200496 2.319822 2.024122 1.693313 2.008052 2.452613 1.990398 2.390554 2.035797 2.074737 2.176211 1.580677 2.168579 2.087153 2.071146 1.694128 2.204582 1.404782 1.847596 2.087190 1.801410 1.657886 1.405905 1.644982 1.550219 1.497665 1.521893 1.405937 1.540709 1.635967 1.507024 1.653914 1.702060 1.305933 1.608085 1.355631 1.615306 1.511156 1.595203 1.964286 2.029531 1.888743 1.196998 0.899614 1.878116 1.278407 1.534713 1.879493 1.371475 1.610249 1.468267 1.559179 1.475681 1.761259 2.067855 1.703119 1.593629 1.627308 1.521357 1.608146 1.477948 1.325307 1.599898 1.674171 2.188215 1.841331 2.224049 2.041923 2.014370 1.993884 2.033138 2.171524 2.090184 2.014450 1.987130 2.433356 2.431588 2.396494 1.828477 3.032831 2.356039 2.457237 2.355533 2.519400 2.455419 2.438130 2.066930 2.632087 2.405895 3.390357 2.431580 2.175993 2.354879 2.456435 2.577412 2.404530 2.481677 2.321564 2.346328 2.430158 2.509298 2.419937 2.586413 2.645430 2.620305 2.620111 2.410725 2.591599 2.580747 2.795043 2.836497 2.833834 2.642635 2.593973 2.850224 2.783588 2.882342 2.838383 2.777353 2.726864 2.916169 2.790326 2.867013 2.922581 2.974738 2.787764 2.899145 2.653243 2.702001 2.860540 2.754871 2.778990 2.830984 2.965671 2.729922 2.833382 2.727990 2.807765 3.017265 2.746448 2.646431 2.798437 2.950116 3.567836 2.955122 3.180419 3.417603 3.949844 3.908025 5.067650 5.073101 5.225628 5.093979 5.185874 5.181030 57.408436 57.404310 57.404316 57.398015 57.402337 57.409229 57.395299 57.391228 57.387870 57.386816 57.388192 57.393672 57.393487 80.074033 80.073271 80.071085 105.848345 105.846129 105.844387 105.843483 105.846962 105.843331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.113653406379D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10093.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 15:11:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.238136 -0.300611 -0.119667 -0.175057 -0.211714 -0.247671 -0.468589 -0.413004 -0.051329 -0.158630 0.397684 0.079970 0.165514 -0.405235 -0.016623 -0.373544 0.328255 0.257825 -0.047958 -0.804452 -0.801265 -0.568072 0.300157 0.452539 0.278987 0.233962 0.263975 0.358878 0.245822 0.239554 0.254698 0.310655 0.265152 0.256616 0.256492 0.227483 0.227338</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               </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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.241371 -0.309484 -0.163789 -0.219720 -0.245326 -0.290265 -0.453341 -0.390714 -0.043662 -0.134492 0.372445 0.114606 0.166781 -0.370409 -0.011357 -0.355484 0.328178 0.244023 -0.058861 -0.769359 -0.777037 -0.536213 0.300983 0.461711 0.286522 0.226718 0.238922 0.363616 0.235057 0.243762 0.250530 0.296650 0.268617 0.250984 0.251024 0.225373 0.244385</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20483470e+00 -2.59857016e+00 -1.68948084e+00</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0624 -6.6049 -4.2942</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4524</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.567E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.423E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.6518007,-6.2791182,17.9309189,16.48313,9.2694235,-1.1845193</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2048347 -2.5985702 -1.6894808</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018056 0.000003205 0.000084271</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000788 -0.000014089 0.000005819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003295 -0.000012775 0.000009152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000013705 -0.000001687 -0.000005658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000582 0.000010891 0.000015395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000047 0.000000038 -0.000030652</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004428 -0.000011189 -0.000009481</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003075 -0.000000729 0.000000565</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000024282 -0.000001152 0.000005968</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000022814 0.000038075 0.000001269</array>
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                        id="a2"
                        x3="1.83920136"
                        y3="-0.20172844"
                        z3="-0.06695634"/>
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                        id="a3"
                        x3="1.06123305"
                        y3="2.19845821"
                        z3="2.22528061"/>
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                        x3="-3.88579892"
                        y3="2.90450557"
                        z3="0.82916032"/>
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                        y3="-1.52969352"
                        z3="-2.12225993"/>
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                        x3="-3.1216556"
                        y3="1.14448762"
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                        x3="1.57456502"
                        y3="-0.02298031"
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                        y3="1.23876831"
                        z3="1.50029929"/>
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                        x3="-2.10703301"
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                        z3="-0.85490084"/>
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                        z3="1.16856005"/>
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                        y3="-0.99841335"
                        z3="-1.96141285"/>
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                        id="a23"
                        x3="2.53488062"
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                        x3="-0.12502711"
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                        y3="-1.29914308"
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                        z3="-2.37607983"/>
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                        y3="-1.41192553"
                        z3="-2.36099726"/>
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                        z3="-4.02470434"/>
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                        id="a34"
                        x3="-2.37180699"
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                        x3="4.12713705"
                        y3="-1.30324439"
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                        id="a37"
                        x3="4.28287782"
                        y3="-2.0296951"
                        z3="3.16199954"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1555999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186385</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15N3O6)]</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>
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                        id="a1"
                        x3="0.79889"
                        y3="-1.10107"
                        z3="1.92419"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.8392"
                        y3="-0.20173"
                        z3="-0.06696"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.06123"
                        y3="2.19846"
                        z3="2.22528"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.8858"
                        y3="2.90451"
                        z3="0.82916"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.77105"
                        y3="-1.44283"
                        z3="0.37095"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.23496"
                        y3="-1.52969"
                        z3="-2.12226"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.8640"
                        y3="0.34745"
                        z3="-0.25515"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.34213"
                        y3="-0.55603"
                        z3="-1.91433"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.12166"
                        y3="1.14449"
                        z3="-0.53616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57457"
                        y3="-0.02298"
                        z3="1.40351"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.62793"
                        y3="1.25348"
                        z3="0.78663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6956"
                        y3="1.23877"
                        z3="1.5003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.10703"
                        y3="0.35524"
                        z3="-0.8549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6280"
                        y3="2.1254"
                        z3="1.16856"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95221"
                        y3="2.11468"
                        z3="0.5075"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.57169"
                        y3="-2.19519"
                        z3="2.62705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.98864"
                        y3="-0.93643"
                        z3="-0.45873"/>
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                        id="a18"
                        x3="-1.44277"
                        y3="-1.44017"
                        z3="-2.50836"/>
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                        id="a19"
                        x3="2.28361"
                        y3="-1.68251"
                        z3="3.85234"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07149"
                        y3="-0.99841"
                        z3="-1.96141"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.01838"
                        y3="-2.27158"
                        z3="-3.64222"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.63608"
                        y3="-1.67074"
                        z3="3.97187"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53488"
                        y3="0.11896"
                        z3="1.93084"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.12503"
                        y3="-0.28757"
                        z3="-0.61347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4480"
                        y3="2.83279"
                        z3="1.98123"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.77209"
                        y3="-2.90969"
                        z3="2.8820"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.27897"
                        y3="-2.64934"
                        z3="1.91265"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30259"
                        y3="-0.48685"
                        z3="-2.26492"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.64791"
                        y3="-1.29914"
                        z3="4.66257"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.92784"
                        y3="-1.61826"
                        z3="-2.26251"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.18507"
                        y3="0.01886"
                        z3="-2.37608"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1288"
                        y3="-1.41193"
                        z3="-2.3610"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.23679"
                        y3="-2.94288"
                        z3="-4.0247"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.37181"
                        y3="-1.62675"
                        z3="-4.46746"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.87423"
                        y3="-2.87879"
                        z3="-3.2956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.12714"
                        y3="-1.30324"
                        z3="4.87992"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.28288"
                        y3="-2.02969"
                        z3="3.1620"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1555999999998</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/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/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-24958.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=000186385-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">000186385</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000237 0.000061 0.033984 0.012986</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">-3.276040e-06</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">1841.9176019723</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.798885"
                                 y3="-1.10107"
                                 z3="1.924188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.839201"
                                 y3="-0.201728"
                                 z3="-0.066956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.061233"
                                 y3="2.198458"
                                 z3="2.225281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.885799"
                                 y3="2.904506"
                                 z3="0.82916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.771048"
                                 y3="-1.442833"
                                 z3="0.370946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.234961"
                                 y3="-1.529694"
                                 z3="-2.12226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.864003"
                                 y3="0.347447"
                                 z3="-0.255148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.342132"
                                 y3="-0.556029"
                                 z3="-1.914333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.121656"
                                 y3="1.144488"
                                 z3="-0.536156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.574565"
                                 y3="-0.02298"
                                 z3="1.403513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.627927"
                                 y3="1.253484"
                                 z3="0.786628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.695604"
                                 y3="1.238768"
                                 z3="1.500299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.107033"
                                 y3="0.355242"
                                 z3="-0.854901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.627999"
                                 y3="2.125397"
                                 z3="1.16856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.952207"
                                 y3="2.114681"
                                 z3="0.507501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.571689"
                                 y3="-2.195191"
                                 z3="2.627048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.98864"
                                 y3="-0.936428"
                                 z3="-0.458733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.442768"
                                 y3="-1.440167"
                                 z3="-2.508362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.283609"
                                 y3="-1.682506"
                                 z3="3.852344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.071493"
                                 y3="-0.998413"
                                 z3="-1.961413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.018385"
                                 y3="-2.271585"
                                 z3="-3.642223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.636077"
                                 y3="-1.670738"
                                 z3="3.971869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.534881"
                                 y3="0.11896"
                                 z3="1.930839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.125027"
                                 y3="-0.287571"
                                 z3="-0.613474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.447997"
                                 y3="2.832794"
                                 z3="1.981233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.772093"
                                 y3="-2.909687"
                                 z3="2.881998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.278969"
                                 y3="-2.649337"
                                 z3="1.912647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.302593"
                                 y3="-0.486845"
                                 z3="-2.264925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.64791"
                                 y3="-1.299143"
                                 z3="4.662566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.927837"
                                 y3="-1.618256"
                                 z3="-2.262514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.185067"
                                 y3="0.018861"
                                 z3="-2.37608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.128798"
                                 y3="-1.411926"
                                 z3="-2.360997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.236791"
                                 y3="-2.942881"
                                 z3="-4.024704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.371807"
                                 y3="-1.626746"
                                 z3="-4.467459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.874226"
                                 y3="-2.878792"
                                 z3="-3.295601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.127137"
                                 y3="-1.303244"
                                 z3="4.879923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.282878"
                                 y3="-2.029695"
                                 z3="3.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.419861 0.000000 3.323608 3.408882 0.000000 6.260191 6.574750 5.188524 0.000000 3.370922 2.337548 4.903127 8.816837 0.000000 4.198368 3.207790 5.871997 6.457680 4.719293 0.000000 3.100468 2.764837 3.644901 4.104330 5.008073 2.721297 0.000000 4.989720 4.584962 6.025487 4.678137 6.586341 2.330542 2.398756 0.000000 5.144557 5.161642 5.121811 2.354924 7.417980 4.242639 2.410651 2.323529 0.000000 1.426555 1.504747 2.423551 6.222189 2.811888 4.239770 2.972370 5.160694 5.213424 0.000000 2.978886 2.988807 2.411630 3.652590 5.176282 4.045013 1.400690 3.675327 2.824946 2.619328 0.000000 2.380166 2.416429 1.257095 4.920809 4.233766 4.653307 2.511657 4.910076 4.327530 1.540762 1.503754 0.000000 4.276510 4.062491 4.787784 3.535367 6.267983 2.943440 1.380177 1.417068 1.324374 4.335626 2.385207 3.765947 0.000000 4.107411 4.354709 2.890323 2.412439 6.520595 5.111726 2.402445 4.147802 2.469666 3.863566 1.380670 2.509042 2.730809 0.000000 5.139917 5.352882 4.366404 1.264469 7.607674 5.251718 2.839955 3.656523 1.434994 5.085676 2.494364 3.880644 2.380354 1.480081 0.000000 1.512726 3.362011 4.441411 7.682674 3.239324 5.124724 4.550237 6.215222 6.571667 2.493100 4.485400 3.718758 5.671126 5.570698 6.597963 0.000000 3.240439 1.419325 4.554815 7.979308 1.247788 3.675716 4.066035 5.539008 6.455379 2.510370 4.407516 3.718508 5.271740 5.773752 6.748077 3.621364 0.000000 4.978704 4.273817 6.474333 5.998636 5.956030 1.271176 2.933855 1.394068 3.659058 5.139600 4.333207 5.274343 2.529560 5.125165 4.900080 6.002454 4.908371 0.000000 2.502051 4.213207 4.382171 8.260867 3.793422 6.485556 5.558746 7.478034 7.514500 3.041964 5.147397 4.072802 6.751912 6.083050 7.281509 1.506992 4.431601 7.375852 0.000000 4.502575 2.396293 5.638221 8.451271 2.475234 3.352726 4.495643 5.431874 6.706599 3.809854 5.129179 4.757444 5.465701 6.452918 7.216083 4.973496 1.506238 4.568682 5.906650 0.000000 6.347602 5.652240 7.993306 7.090305 7.092946 2.457904 4.434434 2.456328 4.747043 6.589762 5.828740 6.792190 3.831089 6.529126 6.109956 7.224834 6.081739 1.519287 8.661565 5.509351 0.000000 3.545022 4.658204 4.964984 9.348160 3.610652 7.221027 6.495496 8.463388 8.597368 3.682579 6.072772 4.818741 7.770818 7.069631 8.350852 2.518986 4.537468 8.236578 1.357790 5.997884 9.503071 0.000000 2.121839 2.139625 2.565667 7.085061 2.529935 5.178581 4.047611 6.247096 6.255732 1.104729 3.549608 2.195968 5.418814 4.683634 6.009736 2.601488 2.651376 6.161094 2.645864 4.084862 7.583268 2.929412 0.000000 2.820483 2.040648 3.955513 5.139451 4.181281 1.957394 1.038138 2.584542 3.322131 2.650822 2.141972 2.733346 2.097580 3.355143 3.875609 4.125390 3.184318 2.579829 5.262214 3.541183 4.085883 6.089698 3.703229 0.000000 4.530675 4.920272 2.599649 2.697275 6.936313 6.110762 3.394024 5.240137 3.462479 4.198224 2.143319 2.714266 3.823120 1.092359 2.224909 5.900527 6.312228 6.197958 6.149299 7.116769 7.615989 7.077587 4.819829 4.268423 0.000000 2.046757 4.143440 5.158297 7.727544 4.177412 5.287829 4.809097 6.184084 6.578860 3.341101 4.866480 4.373171 5.737033 5.835099 6.689762 1.102206 4.468480 6.010081 2.175368 5.691998 7.124563 3.305332 3.631092 4.460789 6.222240 0.000000 2.141941 3.178524 5.008167 8.368003 2.461462 4.884047 4.853692 6.354706 7.039637 2.766433 4.994995 4.218345 5.993649 6.214189 7.213564 1.103115 3.010172 5.904129 2.167304 4.285089 7.033245 2.653261 2.780160 4.211701 6.629385 1.810552 0.000000 5.894749 5.599143 6.812913 4.627608 7.609082 3.243186 3.268328 1.024786 2.383826 6.120399 4.415264 5.756755 2.031414 4.627839 3.817991 7.113963 6.560798 2.104052 8.369960 6.401781 2.594501 9.404485 7.214398 3.586632 5.699946 6.997431 7.299474 0.000000 2.873811 4.858939 4.303227 7.936473 4.790236 7.045014 5.762367 7.728406 7.466378 3.500771 5.168968 4.165070 6.875975 5.887880 7.076711 2.225319 5.306300 7.809890 1.098881 6.781897 9.129999 2.137277 3.203134 5.657135 5.817825 2.555647 3.127829 8.553212 0.000000 5.252266 3.345060 6.551719 9.542889 2.643949 4.166101 5.554749 6.368836 7.765849 4.639240 6.188630 5.724393 6.503516 7.526920 8.303181 5.458214 2.144902 5.379178 6.332385 1.099178 6.139055 6.241427 4.747890 4.573375 8.168282 6.171914 4.605851 7.318416 7.297714 0.000000 5.043849 2.681803 5.516687 8.282370 3.166398 3.762850 4.582716 5.576167 6.665367 4.108624 5.105481 4.765702 5.516653 6.337789 7.097438 5.704060 2.151135 4.854186 6.519244 1.104398 5.824532 6.584422 4.356870 3.762632 6.954831 6.484306 5.131615 6.508289 7.324106 1.801321 0.000000 4.497567 2.609803 5.933676 8.061269 3.187703 2.378702 4.060400 4.573979 6.118216 4.050664 4.960997 4.897941 4.830473 6.251716 6.817760 5.079810 2.141036 3.574716 6.221156 1.104235 4.424893 6.514911 4.574754 3.065573 7.047416 5.618980 4.451715 5.510446 7.040910 1.813508 1.778506 0.000000 6.551760 5.713092 8.412883 8.047930 6.830105 2.572947 5.017448 3.372315 5.694670 6.774591 6.413198 7.193469 4.656457 7.267082 7.004461 7.258953 5.881859 2.144731 8.719498 5.157464 1.099008 9.450311 7.685628 4.463539 8.335125 7.193000 6.906437 3.660119 9.300109 5.615454 5.571598 4.054495 0.000000 7.154214 6.255213 8.438644 7.132923 7.821678 3.174191 4.890243 2.768712 4.867972 7.253567 6.240374 7.296185 4.129038 6.811500 6.251829 8.136727 6.729102 2.176232 9.533894 6.025329 1.105323 10.359482 8.249927 4.657747 7.894717 8.095960 7.961229 2.648942 9.981122 6.674382 6.161229 4.973809 1.793462 0.000000 6.625574 6.309296 8.470327 7.175198 7.724326 3.187870 4.867645 2.754315 4.884930 7.073123 6.227853 7.259383 4.123661 6.820830 6.277295 7.437153 6.796602 2.176800 8.895363 6.377104 1.105129 9.831559 8.096952 4.633177 7.905778 7.173516 7.330342 2.639546 9.288564 6.994589 6.779155 5.296738 1.793570 1.786979 0.000000 4.455839 5.560540 5.358060 9.915694 4.525169 8.252863 7.348824 9.411253 9.373916 4.498903 6.775142 5.446017 8.631550 7.658419 8.995410 3.521552 5.471012 9.253613 2.144377 6.929010 10.551403 1.095789 3.640747 7.020677 7.522721 4.222403 3.745987 10.340031 2.488740 7.152158 7.435391 7.512396 10.523902 11.389226 10.878448 0.000000 3.812182 4.442879 5.397566 9.824244 2.897647 6.970242 6.619523 8.475353 8.864475 3.801860 6.366919 5.129584 7.915452 7.495136 8.750353 2.768413 3.997498 8.079825 2.143407 5.364733 9.276954 1.096854 3.031166 6.059606 7.607952 3.630206 2.441412 9.453638 3.119048 5.451668 6.006005 5.960302 9.107654 10.131922 9.677072 1.871696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15N3O6</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="-1.579964"
                                 y3="-0.537522"
                                 z3="1.086222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.228741"
                                 y3="0.702599"
                                 z3="-0.961818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.078276"
                                 y3="-2.673286"
                                 z3="-1.410414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.900881"
                                 y3="-3.319256"
                                 z3="-0.102171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.374216"
                                 y3="1.614176"
                                 z3="-0.788336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.154317"
                                 y3="2.518183"
                                 z3="0.184743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.252542"
                                 y3="-0.183758"
                                 z3="-0.124009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.057661"
                                 y3="1.231833"
                                 z3="0.57719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.474674"
                                 y3="-1.032765"
                                 z3="0.266572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.684674"
                                 y3="-0.587459"
                                 z3="-0.335608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.782768"
                                 y3="-1.454655"
                                 z3="-0.479064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.670728"
                                 y3="-1.643925"
                                 z3="-0.814923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.581397"
                                 y3="-0.055833"
                                 z3="0.226231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.654646"
                                 y3="-2.525203"
                                 z3="-0.48134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.076162"
                                 y3="-2.360757"
                                 z3="-0.103335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.854677"
                                 y3="-0.21498"
                                 z3="1.834161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.183722"
                                 y3="1.737145"
                                 z3="-1.14129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.370419"
                                 y3="2.444367"
                                 z3="0.547423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.913141"
                                 y3="-1.266206"
                                 z3="1.620607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.530331"
                                 y3="2.934622"
                                 z3="-1.779948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.186979"
                                 y3="3.652433"
                                 z3="0.974082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.091712"
                                 y3="-1.013525"
                                 z3="0.995535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.703836"
                                 y3="-0.823369"
                                 z3="-0.690686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.648129"
                                 y3="0.659435"
                                 z3="-0.161982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.291795"
                                 y3="-3.518053"
                                 z3="-0.756725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.503931"
                                 y3="-0.187534"
                                 z3="2.878709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.210231"
                                 y3="0.781585"
                                 z3="1.522226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.045596"
                                 y3="1.207351"
                                 z3="0.848429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.682719"
                                 y3="-2.274474"
                                 z3="1.991878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.256326"
                                 y3="3.755757"
                                 z3="-1.862774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.153393"
                                 y3="2.669253"
                                 z3="-2.783537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.659976"
                                 y3="3.240876"
                                 z3="-1.173298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.549514"
                                 y3="4.546692"
                                 z3="0.932161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.055508"
                                 y3="3.800266"
                                 z3="0.306593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.567581"
                                 y3="3.531593"
                                 z3="2.004544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.849066"
                                 y3="-1.794587"
                                 z3="0.864725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.325109"
                                 y3="-0.017262"
                                 z3="0.600473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1555999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N3O6/c1-4-5-21-12(22-8(3)18)11(20)9-6-10(19)16-13(15-9)14-7(2)17/h4,6,12,14-15H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,16,14,18,17,11,15,12,10,13,8,7,9,6,5,4,3,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,16.2,17.1,18.1,19.1,20.1/rA:37OOO1O1O1O1NNN2CC3C3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s2;s7;s3s10s11;s7s8s9;s11;s4s9s14;s1;s2s5;s6s8;s16;s17;s18;s19;s10;s7;s14;s16;s16;s8;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3418901 0.2070301 0.1509117</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= 13203 NPrTT= 68403 LenC2= 11442 LenP2D= 35982.</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= 250 RedAO= T EigKep= 1.83D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-1118.05186489950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.07413033330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022265433805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.01138334748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062746985825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.64152352788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.369859819597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.64150822804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015299837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.50250767569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.139000552358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.91937998755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.416872311863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.59024733180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.329132655746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.17199737337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.581750041563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.88248061224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.289516761130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.53001509535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647534483112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.56447145905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034456363704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.60793558458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043464125525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61300471247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005069127892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61368031342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000675600953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61385485349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174540064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61388750658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032653093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389366041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006153831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389503298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001372571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389627482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001241840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389635562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389638968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389639213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389639230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389639249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.61389639246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1118.61389639</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113653741370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.300244475499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226059235764e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   402653184 MDV=   402523039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523039 LenY=   402460098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.37D+02 9.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.11D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.68D+00 9.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.55D-03 3.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.42D-07 3.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.17D-11 3.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.72D-15 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 with 114 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 190.72 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">234.178 -16.882 218.783 12.559 5.663 119.199</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">460.944 -97.592 414.597 46.635 16.021 201.045</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">PT4848.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  9 15:31:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.82914 -18.80688 -18.79303 -18.78904 -18.78577 -18.73061 -14.08105 -14.07342 -14.00852 -10.05789 -10.05461 -10.04848 -10.03346 -10.02757 -10.00149 -9.99148 -9.96693 -9.93663 -9.93368 -9.92500 -9.91915 -9.91628 -1.03536 -1.00328 -0.99402 -0.97733 -0.95993 -0.94485 -0.93019 -0.88887 -0.83500 -0.75339 -0.73968 -0.71682 -0.71165 -0.68295 -0.64078 -0.63276 -0.61608 -0.57490 -0.56714 -0.54850 -0.52227 -0.50715 -0.50521 -0.49648 -0.48397 -0.46640 -0.45833 -0.45295 -0.44514 -0.43448 -0.43030 -0.42145 -0.41078 -0.41010 -0.40416 -0.40221 -0.39025 -0.38568 -0.38226 -0.37624 -0.37320 -0.36165 -0.35358 -0.34846 -0.34429 -0.33767 -0.32878 -0.31538 -0.31228 -0.28801 -0.26628 -0.25801 -0.25619 -0.25585 -0.25113 -0.24111 -0.23731 -0.21953 -0.19614</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.13290 -0.09329 -0.07323 -0.05774 -0.04084 -0.03363 0.03222 0.03525 0.06381 0.07333 0.07788 0.08249 0.08834 0.09674 0.10226 0.10690 0.10899 0.11267 0.11453 0.12533 0.12847 0.13543 0.13901 0.14466 0.14639 0.14974 0.15641 0.15904 0.16740 0.17258 0.17590 0.18644 0.19434 0.20585 0.21026 0.21367 0.22337 0.22998 0.23260 0.23596 0.24004 0.25117 0.25826 0.25923 0.26595 0.27128 0.27835 0.27973 0.28252 0.28972 0.29402 0.29839 0.31147 0.31846 0.32871 0.33478 0.34257 0.34417 0.35059 0.35478 0.36100 0.36873 0.37287 0.37866 0.38115 0.39184 0.40491 0.41180 0.43118 0.44100 0.44879 0.45783 0.46907 0.47882 0.48095 0.49279 0.51000 0.51401 0.52570 0.53264 0.53722 0.54652 0.55728 0.55927 0.58324 0.61297 0.61390 0.64152 0.65460 0.66316 0.67728 0.69399 0.70460 0.71341 0.72666 0.73336 0.74928 0.75821 0.77731 0.78508 0.80051 0.80821 0.81057 0.83189 0.84222 0.84777 0.86691 0.88033 0.88444 0.89822 0.91097 0.92941 0.94037 0.95142 0.96683 0.97218 0.99935 1.00548 1.01214 1.02039 1.02849 1.05645 1.06321 1.07812 1.09633 1.09750 1.11631 1.15058 1.16977 1.19134 1.20142 1.20420 1.21130 1.25955 1.29877 1.31182 1.32739 1.36284 1.40089 1.44030 1.45884 1.60761 1.63095 1.66232 1.69162 1.71422 1.81820 22.31144 22.34824 22.37093 22.38831 22.41027 22.47233 22.52356 22.55797 22.57721 22.57949 22.60612 22.66206 22.68730 31.41775 31.48864 31.52733 41.46954 41.49899 41.50270 41.51605 41.52917 41.57261</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.241417 -0.309508 -0.163868 -0.219713 -0.245330 -0.290279 -0.453841 -0.390733 -0.043673 -0.134396 0.372799 0.114643 0.166939 -0.370519 -0.011259 -0.355603 0.328164 0.244014 -0.058939 -0.769307 -0.776980 -0.536219 0.301011 0.461761 0.286555 0.226716 0.238978 0.363621 0.235142 0.243757 0.250506 0.296627 0.268605 0.250965 0.251021 0.225362 0.244400</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.241417 -0.309508 -0.163868 -0.219713 -0.245330 -0.290279 0.007920 -0.027112 -0.043673 0.166615 0.372799 0.114643 0.166939 -0.083964 -0.011259 0.110091 0.328164 0.244014 0.176202 0.021583 -0.006390 -0.066456</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.53010920e-01 3.14838769e+00 6.46430540e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34178232e+02 -1.68816858e+01 2.18782826e+02 1.25594239e+01 5.66305585e+00 1.19199079e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-49.1247 -5.8145 -3.7700 -0.0006 -0.0004 0.0007 3.0317 20.4905 30.9011</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">-49.1191 20.4312 30.8817 33.9092 52.3568 72.3112 73.5849 81.7304 91.9923 93.1640 115.1399 120.8620 136.1784 145.2612 161.3101 181.4348 195.0805 210.8345 240.4773 243.6040 298.4628 316.1231 350.2513 366.0120 371.4383 412.1502 439.5681 500.8012 510.5187 532.6721 549.6612 563.5872 570.3326 576.3543 602.5826 643.0847 659.9217 667.7419 720.6199 725.5470 749.3421 762.2262 825.7805 846.0468 852.7843 871.3993 901.5235 916.1044 918.4150 924.8899 954.7739 971.0935 980.3314 982.1471 996.8786 1006.5846 1023.2312 1039.9715 1040.8768 1054.5064 1065.0647 1151.7462 1176.6899 1182.8228 1226.4671 1236.7397 1244.9282 1267.8081 1283.0344 1287.5826 1324.7008 1339.4855 1373.6282 1386.1590 1392.8706 1428.5723 1430.7277 1452.0115 1455.0649 1460.8849 1463.1357 1465.2362 1493.9055 1546.9282 1584.5956 1603.4150 1615.8124 1637.0578 1651.3302 1664.3202 2996.3494 3002.7604 3033.0517 3054.8975 3081.5795 3090.6264 3093.2499 3102.3367 3121.3585 3141.3567 3143.5384 3195.1426 3206.6440 3275.0290 3520.0127</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">1.0437 5.6345 4.6963 6.9510 7.2555 3.8098 5.5189 4.3183 4.6450 4.3557 3.6491 3.8449 1.4867 2.9191 5.4211 7.3317 5.0037 7.4964 3.7864 5.6496 8.0443 5.4676 3.6502 2.9133 5.2343 2.3802 7.4402 6.0066 5.4486 4.6438 6.6574 6.1425 3.2649 3.2513 4.9344 5.3901 2.6750 2.5441 4.1698 2.7113 3.4648 2.4962 6.0784 6.7650 7.0400 4.9007 1.4005 2.8235 1.5167 1.5275 4.7557 2.2991 1.3725 2.0686 2.0953 1.2085 3.5055 2.2520 2.1598 1.6934 2.7084 1.8713 2.8149 3.3838 2.0599 1.4349 1.7965 1.7698 1.6630 1.2615 1.2036 1.2010 4.0996 1.2292 1.2343 1.1782 2.3289 1.0481 1.5304 1.0973 1.0899 1.0458 2.6272 4.3832 7.9720 5.6418 5.4106 8.8557 4.5498 8.9126 1.0385 1.0367 1.0575 1.0870 1.0980 1.0972 1.0621 1.1014 1.0996 1.0987 1.1012 1.0929 1.1153 1.0830 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0015 0.0014 0.0026 0.0047 0.0117 0.0117 0.0176 0.0170 0.0232 0.0223 0.0285 0.0331 0.0162 0.0363 0.0831 0.1422 0.1122 0.1963 0.1290 0.1975 0.4222 0.3219 0.2638 0.2299 0.4255 0.2382 0.8470 0.8876 0.8367 0.7763 1.1851 1.1495 0.6257 0.6363 1.0556 1.3134 0.6864 0.6683 1.2758 0.8409 1.1463 0.8545 2.4421 2.8530 3.0165 2.1925 0.6706 1.3962 0.7538 0.7699 2.5543 1.2774 0.7771 1.1756 1.2268 0.7215 2.1625 1.4350 1.3786 1.1094 1.8102 1.4626 2.2964 2.7893 1.8256 1.2931 1.6405 1.6760 1.6129 1.2323 1.2445 1.2696 4.5576 1.3916 1.4109 1.4167 2.8087 1.3020 1.9090 1.3798 1.3747 1.3228 3.4546 6.1800 11.7938 8.5460 8.3229 13.9830 7.3099 14.5454 5.4932 5.5076 5.7320 5.9766 6.1433 6.1746 5.9876 6.2455 6.3121 6.3880 6.4112 6.5734 6.7570 6.8439 7.8660</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.4177 1.3026 0.3158 0.3175 1.5101 0.3654 4.4665 0.3095 2.9747 2.5280 0.8026 2.0487 4.2147 2.7850 11.3812 2.8204 5.2346 13.4851 6.1491 2.5710 2.2083 2.4620 8.4131 1.7082 10.1428 0.8375 2.0948 6.5159 4.8780 7.3084 10.4765 20.1559 2.1771 1.7122 1.3131 30.6277 0.8109 32.9049 13.6649 13.7793 41.1110 38.9499 71.1019 78.2435 181.4821 163.6623 29.8126 13.1224 44.4926 30.6752 9.8590 51.0519 97.6373 46.8482 7.0409 11.7358 112.9376 3.4287 7.6262 13.3992 50.3541 9.4287 239.0826 182.6748 19.7801 22.3910 52.5254 200.3891 76.5636 0.0313 2.1515 1.3978 14.2674 46.4231 50.0835 26.7517 246.1061 25.7859 170.5481 55.5035 6.1644 26.4208 164.4688 509.0341 356.6105 107.6503 155.3600 88.0359 6.7723 167.3486 2.6886 9.6417 24.4485 5.6082 7.2097 6.7704 3.5763 4.0136 12.4252 4.3156 8.2862 2.5459 16.4189 384.0190 56.4350</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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