<?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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.6627" y3="0.6681" z3="0.3783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6441"
                        y3="-1.3629"
                        z3="-0.2170"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.0502"
                        y3="-0.8920"
                        z3="-2.0055"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.7986"
                        y3="-1.1431"
                        z3="1.5096"/>
                  <atom elementType="O" id="a5" x3="2.9799" y3="3.1293" z3="0.4854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.2211"
                        y3="0.4026"
                        z3="1.1485"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.1328"
                        y3="0.9700"
                        z3="-0.9703"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.6040"
                        y3="0.4850"
                        z3="0.0590"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.4830"
                        y3="-0.3959"
                        z3="-0.7402"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9725"
                        y3="-1.3006"
                        z3="0.3630"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8019"
                        y3="0.9414"
                        z3="-0.4588"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5880"
                        y3="-0.7391"
                        z3="0.6457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6970"
                        y3="1.9237"
                        z3="0.2840"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6463"
                        y3="-0.9089"
                        z3="-0.1493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3433"
                        y3="-0.9909"
                        z3="1.0512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2470"
                        y3="-0.3692"
                        z3="-1.2813"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6572"
                        y3="-0.5273"
                        z3="1.1206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.5607"
                        y3="0.0945"
                        z3="-1.2120"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2657"
                        y3="0.0153"
                        z3="-0.0110"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.5737"
                        y3="-0.3150"
                        z3="-0.7735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9550"
                        y3="-2.3571"
                        z3="0.0763"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4190"
                        y3="1.4057"
                        z3="-1.3750"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3110"
                        y3="-0.8826"
                        z3="1.6959"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6079"
                        y3="2.1462"
                        z3="-0.2802"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9769"
                        y3="1.5468"
                        z3="1.2720"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0792"
                        y3="-0.9429"
                        z3="-1.9984"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4250"
                        y3="-1.6970"
                        z3="2.2163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.7627"
                        y3="3.4935"
                        z3="-0.3896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8906"
                        y3="-1.4259"
                        z3="1.9374"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7001"
                        y3="-0.3048"
                        z3="-2.2178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1771"
                        y3="-0.6087"
                        z3="2.0717"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0026"
                        y3="0.5111"
                        z3="-2.1135"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.12019999999984</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/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/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-29793.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=000151437.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 12 14 9 26 10 27 13 28 8 8 19 10 11 20 12 21 13 22 23 24 25 15 16 17 29 18 30 19 31 19 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4399 1.4343 1.4228 1.3696 1.4263 0.9724 1.4219 0.9725 1.4171 0.9723 1.2548 1.2547 1.4201 1.5153 1.5269 1.0942 1.5205 1.0948 1.5225 1.0962 1.0956 1.0943 1.0939 1.3906 1.3905 1.395 1.0861 1.3949 1.0864 1.3947 1.087 1.3949 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 9 10 13 6 6 7 3 3 3 10 10 11 4 4 4 9 9 12 1 1 1 9 9 13 1 1 1 2 2 10 5 5 5 11 11 24 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 14 26 27 28 7 19 19 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 2 10 23 10 23 23 11 24 25 24 25 25 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.6218 116.7272 108.3452 107.4388 107.6857 122.0311 118.9825 118.9863 109.6308 109.4364 107.5287 103.7952 113.7106 112.6742 108.978 109.7651 109.1065 102.8053 113.0085 112.984 107.0871 107.6968 106.8551 113.1256 111.8848 109.869 110.5885 106.2728 108.6862 109.2339 110.8594 111.1047 108.7072 108.7538 107.1122 111.6554 111.642 108.8283 119.6939 119.6981 120.608 119.6983 121.2741 119.0194 119.699 120.4837 119.8172 119.99 117.9779 122.0317 119.9943 117.9752 122.0305 119.9907 119.9988 120.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 12 11 11 11 14 14 14 12 12 26 26 26 27 27 27 28 28 28 6 6 7 7 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 1 1 1 9 9 9 22 22 22 2 2 16 16 2 2 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 11 11 12 12 12 12 12 12 14 14 9 9 9 10 10 10 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 13 22 2 10 23 1 10 23 15 16 10 11 20 9 12 21 11 24 25 17 18 17 18 4 12 21 4 12 21 4 12 21 1 13 22 1 13 22 1 13 22 1 2 23 1 2 23 1 2 23 5 24 25 5 24 25 5 24 25 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 8 18 8 18 8 17 8 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.3344 -121.6289 120.3733 -98.9713 19.4689 139.1188 -59.4424 -176.0635 61.1808 -60.0055 119.9407 57.6227 -55.6016 -178.2952 177.126 65.2484 -59.0556 -61.8201 59.9439 177.405 0.0008 179.8888 179.9771 -0.1349 157.1656 -86.4182 35.6928 -86.003 30.4132 152.5243 36.7742 153.1904 -84.6986 97.1295 -144.3757 -19.6383 -19.838 98.6569 -136.6058 -143.2958 -24.8009 99.9364 84.7059 -155.9646 -33.3555 -31.1463 88.1832 -149.2077 -153.274 -33.9444 88.6647 -62.3322 177.6903 55.6095 179.5273 59.5499 -62.531 53.7033 -66.2741 171.645 179.9372 -1.1155 -0.0085 178.9388 -179.9309 -0.0346 0.0148 179.9112 0.0022 179.7532 -178.9689 0.7821 -0.0147 179.9884 -179.9118 0.0913 179.8857 -0.0023 0.1452 -179.7428 -179.8795 0.0085 0.1173 -179.9947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8543 LenP2D= 27899.</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= 216 RedAO= T EigKep= 4.74D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 16 out of a maximum of 183</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="90">0.00460 0.00572 0.00653 0.00774 0.01204 0.01286 0.01427 0.01448 0.01940 0.02111 0.02157 0.02160 0.02163 0.02185 0.02190 0.02225 0.02340 0.02813 0.03205 0.03767 0.04228 0.04967 0.05085 0.05437 0.05705 0.05978 0.06021 0.06416 0.07016 0.07810 0.08241 0.08811 0.10063 0.10263 0.11745 0.12883 0.13961 0.15011 0.15490 0.15881 0.16000 0.16014 0.16051 0.16198 0.16694 0.17402 0.18387 0.19710 0.21365 0.22219 0.22414 0.23058 0.24091 0.25004 0.25012 0.25308 0.26058 0.28299 0.29534 0.30001 0.30425 0.34109 0.34242 0.34292 0.34348 0.34356 0.34635 0.34862 0.35165 0.35186 0.35244 0.36827 0.37951 0.40202 0.41321 0.41956 0.42436 0.42723 0.43852 0.44522 0.46418 0.46509 0.47967 0.48794 0.52607 0.52826 0.52953 0.58956 0.76266 0.81499</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.10621666D-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">0.00194708 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000167 0.00000119 0.00000119</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">2.85319 2.70869 2.83805 2.65752 2.76138 1.88150 2.76212 1.86992 2.76464 1.87303 2.44377 2.44449 2.79046 2.93226 2.93934 2.07777 2.92080 2.08752 2.90214 2.09112 2.08586 2.10312 2.07923 2.68252 2.68079 2.65886 2.06452 2.65151 2.06696 2.66862 2.06576 2.67394 2.06516 1.90501 2.06403 1.89064 1.92650 1.91188 2.16249 2.06123 2.05946 1.94570 1.96839 1.84312 1.80414 1.93684 1.96868 1.87078 1.93655 1.96868 1.77050 1.94924 1.95668 1.83947 1.90685 1.86479 1.99206 1.91692 1.93702 1.95411 1.86337 1.89383 1.82206 1.89683 2.03427 1.97715 1.94017 1.83868 1.88612 1.91747 1.90318 2.16064 2.01154 2.11100 2.07916 2.10909 2.09404 2.09223 2.07687 2.11403 2.08555 2.11572 2.08183 2.07489 2.12390 2.08437 2.08110 2.07869 2.12339 0.02148 -2.12622 2.06018 -1.60308 0.38082 2.58665 -1.23928 3.03461 0.85242 0.23561 -2.91013 0.84957 -1.17102 2.95467 -2.97415 1.39045 -0.82155 -1.03823 1.08955 -3.13456 -0.00795 3.13968 3.13414 -0.00142 2.74554 -1.50615 0.58101 -1.41856 0.61293 2.70009 0.69630 2.72779 -1.46823 1.69659 -2.49430 -0.30633 -0.40711 1.68518 -2.41004 -2.50031 -0.40802 1.77995 1.35937 -2.85170 -0.75966 -0.62335 1.44876 -2.74238 -2.70522 -0.63310 1.45894 -1.08282 3.04267 0.96804 -3.13684 0.98864 -1.08598 0.96903 -1.18867 3.01989 -3.12739 0.05962 0.01857 -3.07761 3.13321 0.00219 -0.01239 3.13977 -0.01021 -3.13737 3.08636 -0.04079 -0.00209 -3.13638 3.12870 -0.00559 -3.13960 -0.00420 -0.01216 3.12324 -3.13734 0.01043 -0.00288 -3.13829</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">0.00006 0.00005 -0.00004 0.00007 0.00009 -0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00016 -0.00016 0.00011 -0.00009 -0.00002 -0.00001 -0.00012 0.00001 -0.00004 0.00002 0.00006 -0.00001 0.00001 0.00008 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00010 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00002 0.00008 -0.00005 0.00001 0.00008 0.00002 -0.00002 -0.00014 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00011 -0.00001 0.00002 0.00001 0.00003 0.00006 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00005 0.00008 0.00003 0.00002 0.00005 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 -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 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00018 -0.00028 0.00062 -0.00023 0.00001 -0.00001 -0.00013 -0.00007 -0.00008 -0.00009 -0.00013 -0.00014 -0.00009 0.00001 -0.00017 -0.00001 -0.00029 -0.00002 -0.00013 -0.00009 -0.00008 -0.00006 0.00001 -0.00017 0.00000 0.00004 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00007 0.00013 -0.00010 0.00006 -0.00002 -0.00010 0.00007 0.00003 0.00035 -0.00041 0.00049 -0.00011 -0.00037 0.00002 -0.00001 -0.00006 -0.00009 -0.00015 0.00022 0.00010 -0.00013 -0.00019 -0.00011 0.00004 0.00010 0.00025 0.00048 -0.00009 0.00026 -0.00047 -0.00019 0.00002 -0.00004 -0.00014 -0.00003 0.00016 0.00005 -0.00002 0.00013 -0.00017 0.00003 -0.00006 0.00023 -0.00018 0.00001 -0.00007 0.00006 0.00007 -0.00005 -0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00003 -0.00006 -0.00025 -0.00011 -0.00024 0.00102 0.00065 0.00079 0.00013 0.00028 0.00062 0.00037 -0.00023 -0.00050 -0.00034 -0.00045 0.00055 0.00076 0.00075 0.00068 0.00076 0.00065 -0.00024 -0.00022 0.00038 0.00040 0.00109 0.00095 0.00108 0.00072 0.00058 0.00071 0.00049 0.00035 0.00048 -0.00005 -0.00035 0.00010 -0.00020 -0.00050 -0.00005 0.00030 0.00001 0.00045 -0.00088 -0.00060 -0.00117 -0.00076 -0.00049 -0.00105 -0.00098 -0.00070 -0.00127 0.00028 0.00037 0.00026 0.00055 0.00064 0.00053 0.00018 0.00026 0.00016 -0.00041 -0.00026 0.00023 0.00038 0.00039 0.00019 -0.00019 -0.00039 -0.00011 0.00025 -0.00025 0.00011 0.00002 0.00014 0.00023 0.00034 -0.00003 -0.00005 -0.00038 -0.00040 0.00007 0.00009 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">0.00021 0.00030 -0.00050 0.00039 0.00009 -0.00001 0.00013 -0.00001 0.00009 0.00001 -0.00017 -0.00018 0.00035 -0.00024 0.00007 -0.00002 -0.00014 0.00002 -0.00008 0.00005 0.00016 0.00000 -0.00004 0.00021 -0.00017 0.00004 0.00004 0.00004 0.00005 -0.00006 0.00000 -0.00004 0.00002 -0.00016 -0.00008 0.00040 0.00012 -0.00025 0.00016 -0.00011 -0.00004 -0.00002 -0.00014 -0.00001 -0.00002 -0.00003 0.00022 0.00003 0.00021 0.00019 -0.00017 -0.00009 -0.00019 -0.00018 -0.00021 0.00011 0.00055 -0.00047 0.00015 0.00006 -0.00026 -0.00032 -0.00004 0.00020 0.00036 -0.00007 0.00013 -0.00017 0.00024 -0.00017 0.00002 -0.00047 0.00043 0.00004 0.00008 -0.00031 0.00022 -0.00012 0.00018 -0.00006 -0.00018 -0.00005 0.00024 0.00010 -0.00019 0.00009 0.00002 -0.00013 0.00010 -0.00050 -0.00093 -0.00107 0.00116 0.00100 0.00109 0.00076 0.00105 0.00053 -0.00004 0.00047 -0.00051 -0.00038 -0.00057 -0.00101 -0.00092 -0.00098 -0.00145 -0.00109 -0.00110 -0.00013 -0.00014 0.00023 0.00022 0.00090 0.00106 0.00070 0.00071 0.00087 0.00050 0.00094 0.00110 0.00074 -0.00035 -0.00041 -0.00017 -0.00024 -0.00030 -0.00006 -0.00030 -0.00036 -0.00012 -0.00112 -0.00119 -0.00075 -0.00114 -0.00121 -0.00078 -0.00085 -0.00091 -0.00048 -0.00057 -0.00086 -0.00093 -0.00054 -0.00084 -0.00091 -0.00046 -0.00076 -0.00083 -0.00001 0.00029 -0.00055 -0.00026 0.00000 0.00019 0.00050 0.00069 0.00020 -0.00020 -0.00010 -0.00050 -0.00009 -0.00034 -0.00028 -0.00053 0.00019 0.00020 0.00058 0.00059 -0.00025 -0.00026 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">0.00039 0.00002 0.00012 0.00016 0.00011 -0.00002 0.00000 -0.00008 0.00000 -0.00008 -0.00030 -0.00032 0.00026 -0.00023 -0.00010 -0.00003 -0.00044 0.00001 -0.00021 -0.00003 0.00008 -0.00006 -0.00003 0.00004 -0.00017 0.00007 -0.00003 0.00002 0.00000 -0.00008 -0.00002 -0.00008 -0.00001 -0.00023 0.00005 0.00029 0.00019 -0.00027 0.00006 -0.00004 -0.00002 0.00033 -0.00055 0.00048 -0.00013 -0.00040 0.00024 0.00001 0.00014 0.00010 -0.00032 0.00012 -0.00009 -0.00031 -0.00040 0.00000 0.00059 -0.00037 0.00040 0.00053 -0.00034 -0.00006 -0.00051 0.00001 0.00039 -0.00011 -0.00001 -0.00019 0.00040 -0.00011 0.00000 -0.00034 0.00027 0.00007 0.00002 -0.00008 0.00005 -0.00011 0.00011 0.00000 -0.00011 -0.00010 0.00021 0.00009 -0.00022 0.00013 0.00005 -0.00010 0.00005 -0.00074 -0.00105 -0.00131 0.00218 0.00165 0.00188 0.00089 0.00133 0.00116 0.00033 0.00024 -0.00101 -0.00072 -0.00101 -0.00046 -0.00016 -0.00023 -0.00077 -0.00033 -0.00045 -0.00037 -0.00036 0.00060 0.00062 0.00199 0.00201 0.00178 0.00143 0.00145 0.00121 0.00143 0.00145 0.00122 -0.00041 -0.00077 -0.00007 -0.00044 -0.00080 -0.00010 0.00000 -0.00036 0.00034 -0.00200 -0.00179 -0.00192 -0.00191 -0.00170 -0.00183 -0.00182 -0.00162 -0.00174 -0.00028 -0.00049 -0.00067 0.00001 -0.00020 -0.00037 -0.00029 -0.00050 -0.00067 -0.00041 0.00003 -0.00032 0.00012 0.00039 0.00038 0.00031 0.00030 0.00009 0.00005 -0.00035 -0.00039 -0.00007 -0.00020 -0.00005 -0.00018 0.00016 0.00015 0.00020 0.00019 -0.00018 -0.00016 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">2.85358 2.70871 2.83816 2.65769 2.76148 1.88148 2.76211 1.86984 2.76464 1.87295 2.44346 2.44417 2.79072 2.93203 2.93925 2.07774 2.92036 2.08753 2.90193 2.09108 2.08594 2.10305 2.07920 2.68256 2.68062 2.65893 2.06448 2.65153 2.06695 2.66853 2.06574 2.67385 2.06515 1.90479 2.06408 1.89094 1.92669 1.91161 2.16255 2.06119 2.05945 1.94603 1.96784 1.84361 1.80402 1.93643 1.96892 1.87080 1.93669 1.96878 1.77018 1.94936 1.95659 1.83916 1.90645 1.86479 1.99265 1.91655 1.93742 1.95465 1.86303 1.89378 1.82155 1.89684 2.03467 1.97705 1.94016 1.83849 1.88652 1.91735 1.90318 2.16030 2.01181 2.11107 2.07918 2.10901 2.09409 2.09212 2.07698 2.11403 2.08544 2.11562 2.08204 2.07498 2.12368 2.08450 2.08115 2.07858 2.12343 0.02074 -2.12727 2.05887 -1.60089 0.38247 2.58854 -1.23838 3.03594 0.85358 0.23594 -2.90988 0.84855 -1.17174 2.95366 -2.97461 1.39028 -0.82179 -1.03900 1.08922 -3.13501 -0.00832 3.13932 3.13474 -0.00081 2.74753 -1.50414 0.58279 -1.41714 0.61438 2.70131 0.69773 2.72925 -1.46701 1.69619 -2.49507 -0.30640 -0.40755 1.68438 -2.41014 -2.50031 -0.40838 1.78029 1.35737 -2.85349 -0.76158 -0.62526 1.44706 -2.74421 -2.70704 -0.63472 1.45719 -1.08310 3.04217 0.96738 -3.13683 0.98844 -1.08635 0.96875 -1.18917 3.01922 -3.12780 0.05965 0.01825 -3.07748 3.13361 0.00258 -0.01208 3.14007 -0.01012 -3.13732 3.08601 -0.04119 -0.00216 -3.13658 3.12864 -0.00578 -3.13944 -0.00405 -0.01196 3.12343 -3.13752 0.01027 -0.00294 -3.13833</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">0.000160 0.000039 0.009988 0.001948</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.045659e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 12 14 9 26 10 27 13 28 8 8 19 10 11 20 12 21 13 22 23 24 25 15 16 17 29 18 30 19 31 19 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.5098 1.4334 1.5018 1.4063 1.4613 0.9956 1.4616 0.9895 1.463 0.9912 1.2932 1.2936 1.4766 1.5517 1.5554 1.0995 1.5456 1.1047 1.5357 1.1066 1.1038 1.1129 1.1003 1.4195 1.4186 1.407 1.0925 1.4031 1.0938 1.4122 1.0932 1.415 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 9 10 13 6 6 7 3 3 3 10 10 11 4 4 4 9 9 12 1 1 1 9 9 13 1 1 1 2 2 10 5 5 5 11 11 24 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">12 14 26 27 28 7 19 19 10 11 20 11 20 20 9 12 21 12 21 21 9 13 22 13 22 22 2 10 23 10 23 23 11 24 25 24 25 25 15 16 16 17 29 29 18 30 30 19 31 31 19 32 32 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">109.1493 118.2601 108.3259 110.3805 109.5425 123.9018 118.0996 117.9986 111.4804 112.7805 105.6033 103.3698 110.9725 112.797 107.1881 110.9561 112.7973 101.4422 111.683 112.1096 105.3938 109.2545 106.8447 114.1365 109.8316 110.9829 111.9624 106.7635 108.5086 104.3964 108.6803 116.5552 113.2826 111.1633 105.3485 108.0669 109.8628 109.0443 123.7958 115.2526 120.9511 119.1272 120.8421 119.9796 119.8762 118.9959 121.1251 119.4931 121.2217 119.2801 118.8826 121.6907 119.4254 119.238 119.0999 121.6611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">12 12 12 11 11 11 14 14 14 12 12 26 26 26 27 27 27 28 28 28 6 6 7 7 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 4 4 4 9 9 9 21 21 21 1 1 1 9 9 9 22 22 22 2 2 16 16 2 2 15 15 14 14 29 29 14 14 30 30 15 15 31 31 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">11 11 11 12 12 12 12 12 12 14 14 9 9 9 10 10 10 13 13 13 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">9 13 22 2 10 23 1 10 23 15 16 10 11 20 9 12 21 11 24 25 17 18 17 18 4 12 21 4 12 21 4 12 21 1 13 22 1 13 22 1 13 22 1 2 23 1 2 23 1 2 23 5 24 25 5 24 25 5 24 25 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 8 18 8 18 8 17 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">1.2308 -121.8234 118.0397 -91.8496 21.8195 148.2044 -71.0053 173.8703 48.8403 13.4994 -166.7379 48.6766 -67.0947 169.2904 -170.406 79.6667 -47.0716 -59.486 62.4268 -179.5973 -0.4552 179.8903 179.5728 -0.0816 157.3079 -86.2962 33.2897 -81.2777 35.1181 154.704 39.8951 156.291 -84.1231 97.2076 -142.913 -17.5516 -23.3258 96.5535 -138.0851 -143.257 -23.3777 101.9837 77.8861 -163.3906 -43.5255 -35.7154 83.0079 -157.127 -154.9974 -36.2741 83.5909 -62.0408 174.3319 55.4649 -179.7275 56.6452 -62.2218 55.5216 -68.1058 173.0272 -179.1862 3.4159 1.064 -176.3338 179.52 0.1258 -0.71 179.8958 -0.5852 -179.7581 176.8356 -2.3373 -0.1199 -179.7015 179.2611 -0.3204 -179.8859 -0.2406 -0.6967 178.9486 -179.7565 0.5977 -0.1653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="1.6627" y3="0.6681" z3="0.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6441"
                                 y3="-1.3629"
                                 z3="-0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.0502"
                                 y3="-0.8920"
                                 z3="-2.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.7986"
                                 y3="-1.1431"
                                 z3="1.5096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="2.9799" y3="3.1293" z3="0.4854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.2211"
                                 y3="0.4026"
                                 z3="1.1485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.1328"
                                 y3="0.9700"
                                 z3="-0.9703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.6040"
                                 y3="0.4850"
                                 z3="0.0590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.4830"
                                 y3="-0.3959"
                                 z3="-0.7402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9725"
                                 y3="-1.3006"
                                 z3="0.3630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8019"
                                 y3="0.9414"
                                 z3="-0.4588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5880"
                                 y3="-0.7391"
                                 z3="0.6457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6970"
                                 y3="1.9237"
                                 z3="0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6463"
                                 y3="-0.9089"
                                 z3="-0.1493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.3433"
                                 y3="-0.9909"
                                 z3="1.0512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2470"
                                 y3="-0.3692"
                                 z3="-1.2813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.6572"
                                 y3="-0.5273"
                                 z3="1.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.5607"
                                 y3="0.0945"
                                 z3="-1.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.2657"
                                 y3="0.0153"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.5737"
                                 y3="-0.3150"
                                 z3="-0.7735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9550"
                                 y3="-2.3571"
                                 z3="0.0763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.4190"
                                 y3="1.4057"
                                 z3="-1.3750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.3110"
                                 y3="-0.8826"
                                 z3="1.6959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6079"
                                 y3="2.1462"
                                 z3="-0.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9769"
                                 y3="1.5468"
                                 z3="1.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0792"
                                 y3="-0.9429"
                                 z3="-1.9984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4250"
                                 y3="-1.6970"
                                 z3="2.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.7627"
                                 y3="3.4935"
                                 z3="-0.3896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.8906"
                                 y3="-1.4259"
                                 z3="1.9374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7001"
                                 y3="-0.3048"
                                 z3="-2.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1771"
                                 y3="-0.6087"
                                 z3="2.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.0026"
                                 y3="0.5111"
                                 z3="-2.1135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.12019999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.348806 0.000000 3.168844 3.034765 0.000000 3.020323 3.602822 3.602649 0.000000 2.793563 5.111672 4.730790 4.469078 0.000000 6.931840 6.275520 8.946402 9.158306 8.667814 0.000000 6.934601 6.275544 8.455777 9.507103 8.520419 2.195234 0.000000 6.277500 5.570769 8.046432 8.680935 8.042989 1.254836 1.254716 0.000000 2.386761 3.044369 1.426329 2.391550 3.765931 8.942379 8.726433 8.174000 0.000000 2.364654 2.400360 2.404742 1.421949 4.431597 8.405533 8.522277 7.790002 1.515303 0.000000 1.439863 3.166128 2.411491 3.035317 2.389582 8.200137 7.951221 7.437995 1.526910 2.393956 0.000000 1.434327 1.422788 3.031546 2.407549 4.114316 6.922437 7.120508 6.339046 2.372663 1.520540 2.348947 0.000000 2.392447 4.513639 3.686235 3.304191 1.417133 9.088103 8.969291 8.427757 2.544666 3.305639 1.522455 3.416023 0.000000 2.845483 1.369610 4.136409 4.750151 5.464360 4.932860 4.932848 4.201159 4.202791 3.675812 3.925492 2.377594 5.203425 0.000000 3.498730 2.386729 5.353134 5.164536 5.998853 4.121728 4.721430 3.714149 5.182307 4.381286 4.816281 2.969908 5.872658 1.390587 0.000000 3.506653 2.386720 4.389045 5.817742 5.764323 4.721554 4.121847 3.714231 4.760925 4.623355 4.334486 3.447808 5.670158 1.390518 2.415852 0.000000 4.543295 3.658686 6.517662 6.496760 6.749155 2.727467 3.569645 2.437576 6.417312 5.732842 5.869698 4.276928 6.861717 2.408731 1.395018 2.789764 0.000000 4.549195 3.658522 5.751958 7.027052 6.541363 3.569960 2.727750 2.437828 6.081891 5.919732 5.481061 4.621434 6.689006 2.408541 2.789665 1.394858 2.415982 0.000000 4.986665 4.150712 6.685194 7.318364 6.996494 2.306086 2.306029 1.420058 6.800424 6.386439 6.154182 4.955681 7.225525 2.781102 2.415850 2.415916 1.394706 1.394883 0.000000 3.281318 4.104819 2.042500 2.549328 3.998528 10.007354 9.793166 9.250040 1.094203 2.197016 2.194733 3.332926 2.626535 5.290628 6.228745 5.843060 7.477874 7.159583 7.883318 0.000000 3.303495 2.532729 2.547444 2.059079 5.501688 8.695641 8.807808 8.075662 2.189009 1.094849 3.345127 2.193360 4.349592 3.888128 4.614360 4.842688 5.994624 6.171953 6.658304 2.740898 0.000000 2.046974 3.486600 2.464826 4.089082 2.597401 8.108353 7.575177 7.226796 2.186511 3.263597 1.096179 3.061692 2.157287 4.031845 5.077897 4.074139 5.977651 5.152012 6.009120 2.822294 4.068443 0.000000 2.065050 2.081977 4.089654 2.508131 4.510641 6.679799 7.215491 6.287845 3.299855 2.170698 3.192568 1.095555 3.944842 2.690070 2.733619 3.958619 4.025397 4.939703 4.966479 4.131019 2.738611 3.986779 0.000000 3.360447 5.294288 3.825408 3.831168 2.050125 10.084174 9.835696 9.366629 2.817671 3.868936 2.178320 4.278089 1.094334 6.079259 6.857901 6.450527 7.867116 7.514423 8.161298 2.510382 4.810289 2.556992 4.893685 0.000000 2.631793 4.668086 4.189096 2.706253 2.029053 9.269717 9.399321 8.731016 2.840241 3.153219 2.177798 3.365180 1.093865 5.424439 5.898576 6.122053 6.952417 7.142804 7.513111 2.829583 4.208849 3.074666 3.631625 1.779541 0.000000 2.901292 2.325790 0.972359 3.911838 4.854208 8.062737 7.531874 7.137013 1.962888 2.549930 2.538356 2.697050 4.005499 3.293733 4.584307 3.450648 5.686332 4.819055 5.782375 2.849065 2.659204 2.453572 3.773807 4.346156 4.527183 0.000000 3.475290 3.710253 4.314174 0.972526 5.146581 8.961225 9.513320 8.595342 3.230653 1.948489 3.808618 2.599793 4.113057 4.774165 4.959105 5.985302 6.289826 7.126803 7.256604 3.488315 2.288281 4.851414 2.324448 4.733070 3.423235 4.488156 0.000000 3.127708 5.301215 4.682563 5.116455 0.972339 8.698303 8.309283 7.969980 3.971043 4.857347 2.553339 4.512945 1.947030 5.573163 6.248599 5.638552 6.915407 6.369312 6.970138 4.234592 5.872271 2.334106 5.060335 2.287345 2.832814 4.768339 5.845566 0.000000 3.651708 2.645886 5.600126 4.717159 6.151335 4.766446 5.673739 4.579221 5.230566 4.173485 4.998044 2.878132 5.916048 2.163629 1.086054 3.406415 2.143716 3.875509 3.393290 6.200133 4.372581 5.472057 2.280469 6.921788 5.742148 4.954142 4.333092 6.554542 0.000000 3.642677 2.632423 3.801924 5.902081 5.713382 5.680830 4.778096 4.587814 4.437333 4.597840 4.112311 3.691023 5.528083 2.155580 3.401588 1.086407 3.876166 2.152419 3.399225 5.468004 4.778555 3.655805 4.437953 6.159266 6.122210 2.860038 6.214170 5.455308 4.307998 0.000000 5.284079 4.517581 7.448697 7.018684 7.375476 2.460277 3.945988 2.698738 7.232496 6.419966 6.674929 4.975606 7.540701 3.380519 2.133148 3.876242 1.086974 3.414253 2.175975 8.261739 6.681405 6.874146 4.512127 8.586451 7.514347 6.656282 6.692760 7.626747 2.431858 4.962630 0.000000 5.291384 4.517412 6.214237 7.881596 7.028482 3.946411 2.460741 2.699059 6.691159 6.716929 6.051067 5.499981 7.254522 3.380330 3.876159 2.132983 3.414232 1.086984 2.176131 7.738111 6.965256 5.544316 5.921239 7.997140 7.826091 5.286970 8.058344 6.716042 4.962087 2.445011 4.335931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7740811 0.1694926 0.1622732</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.77520 -18.76046 -14.21731 -10.03394 -10.00271 -9.98245 -9.97889 -9.97550 -9.96707 -9.94793 -9.94768 -9.94701 -9.94232 -9.94168 -1.14685 -1.05172 -0.99849 -0.97884 -0.97604 -0.96433 -0.95055 -0.84016 -0.77214 -0.73609 -0.72869 -0.72471 -0.66314 -0.62767 -0.60402 -0.58576 -0.58397 -0.55506 -0.53491 -0.51714 -0.50915 -0.49482 -0.49308 -0.48173 -0.47117 -0.46085 -0.44258 -0.43743 -0.43261 -0.41924 -0.41705 -0.40957 -0.40310 -0.39800 -0.38539 -0.36353 -0.35819 -0.35244 -0.33586 -0.31420 -0.30552 -0.29154 -0.28066 -0.27488 -0.26606 -0.26318 -0.26261 -0.26223 -0.25038 -0.23804 -0.23613 -0.21734</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.13512 -0.07568 -0.04675 -0.00014 0.03311 0.04096 0.05129 0.05526 0.06285 0.06861 0.07860 0.09126 0.09986 0.11166 0.11460 0.12569 0.12920 0.13717 0.14310 0.15251 0.16001 0.16690 0.17060 0.17940 0.18621 0.19159 0.19862 0.20721 0.21251 0.21938 0.23081 0.24126 0.24915 0.26965 0.27524 0.27658 0.29139 0.29526 0.29891 0.31091 0.31581 0.31939 0.32898 0.33601 0.34266 0.34988 0.35929 0.36340 0.36803 0.37638 0.38451 0.39128 0.39324 0.39870 0.40716 0.42173 0.43034 0.43859 0.45140 0.45652 0.46458 0.48052 0.48996 0.50499 0.51080 0.51488 0.53533 0.54918 0.57737 0.59935 0.61573 0.61873 0.62579 0.63021 0.64259 0.66080 0.67014 0.68415 0.68847 0.70700 0.72744 0.75336 0.77909 0.79322 0.80415 0.81639 0.82494 0.84591 0.84884 0.85482 0.86903 0.88701 0.89480 0.90182 0.91185 0.94194 0.94945 0.95449 0.96134 0.98607 1.01003 1.03393 1.03974 1.04815 1.05738 1.08071 1.10671 1.11843 1.15184 1.18546 1.19716 1.21275 1.23573 1.28581 1.31134 1.33196 1.35958 1.38556 1.44537 1.55131 1.63601 1.72785 1.74270 1.77215 1.78342 1.85274 22.24248 22.38719 22.48373 22.51314 22.53780 22.55012 22.60293 22.60914 22.63767 22.67469 22.75445 31.34715 41.46117 41.47453 41.49819 41.52636 41.53608 41.56284 41.58145</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.82694 -18.79663 -18.79581 -18.79569 -18.79568 -18.77520 -18.76046 -14.21731 -10.03394 -10.00271 -9.98245 -9.97889 -9.97550 -9.96707 -9.94793 -9.94768 -9.94701 -9.94232 -9.94168 -1.14685 -1.05172 -0.99849 -0.97884 -0.97604 -0.96433 -0.95055 -0.84016 -0.77214 -0.73609 -0.72869 -0.72471 -0.66314 -0.62767 -0.60402 -0.58576 -0.58397 -0.55506 -0.53491 -0.51714 -0.50915 -0.49482 -0.49308 -0.48173 -0.47117 -0.46085 -0.44258 -0.43743 -0.43261 -0.41924 -0.41705 -0.40957 -0.40310 -0.39800 -0.38539 -0.36353 -0.35819 -0.35244 -0.33586 -0.31420 -0.30552 -0.29154 -0.28066 -0.27488 -0.26606 -0.26318 -0.26261 -0.26223 -0.25038 -0.23804 -0.23613 -0.21734 -0.13512 -0.07568 -0.04675 -0.00014 0.03311 0.04096 0.05129 0.05526 0.06285 0.06861 0.07860 0.09126 0.09986 0.11166 0.11460 0.12569 0.12920 0.13717 0.14310 0.15251 0.16001 0.16690 0.17060 0.17940 0.18621 0.19159 0.19862 0.20721 0.21251 0.21938 0.23081 0.24126 0.24915 0.26965 0.27524 0.27658 0.29139 0.29526 0.29891 0.31091 0.31581 0.31939 0.32898 0.33601 0.34266 0.34988 0.35929 0.36340 0.36803 0.37638 0.38451 0.39128 0.39324 0.39870 0.40716 0.42173 0.43034 0.43859 0.45140 0.45652 0.46458 0.48052 0.48996 0.50499 0.51080 0.51488 0.53533 0.54918 0.57737 0.59935 0.61573 0.61873 0.62579 0.63021 0.64259 0.66080 0.67014 0.68415 0.68847 0.70700 0.72744 0.75336 0.77909 0.79322 0.80415 0.81639 0.82494 0.84591 0.84884 0.85482 0.86903 0.88701 0.89480 0.90182 0.91185 0.94194 0.94945 0.95449 0.96134 0.98607 1.01003 1.03393 1.03974 1.04815 1.05738 1.08071 1.10671 1.11843 1.15184 1.18546 1.19716 1.21275 1.23573 1.28581 1.31134 1.33196 1.35958 1.38556 1.44537 1.55131 1.63601 1.72785 1.74270 1.77215 1.78342 1.85274 22.24248 22.38719 22.48373 22.51314 22.53780 22.55012 22.60293 22.60914 22.63767 22.67469 22.75445 31.34715 41.46117 41.47453 41.49819 41.52636 41.53608 41.56284 41.58145</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13234 0.85932 0.94745 0.89441 1.16716 1.04270 1.22856 0.34696 0.21818 0.35303 1.13219 0.85949 0.93203 0.89608 1.00614 1.23281 1.24873 0.15933 0.42293 0.38908 1.13227 0.85951 0.94167 0.90426 1.05668 1.32354 1.09110 0.24748 0.50819 0.36054 1.13229 0.85948 0.94327 0.91048 1.19782 1.26495 1.00307 0.44694 0.44069 0.21919 1.13229 0.85952 0.94636 0.89014 1.26317 1.09258 1.11121 0.44262 0.31939 0.33496 1.13267 0.85889 0.98525 0.92040 1.22691 1.10024 0.99413 0.37315 0.37655 0.23433 1.13267 0.85889 0.98524 0.92037 1.25760 1.03018 1.03354 0.39056 0.33734 0.25664 1.15952 0.83051 0.89803 0.58167 1.02354 0.98592 0.96329 0.18756 0.27443 0.06601 1.17434 0.81401 0.74794 0.53839 0.96525 0.86362 0.76559 0.25412 0.00439 0.02899 1.17433 0.81397 0.74850 0.55021 0.83174 0.96977 0.80087 0.04377 0.26884 0.02003 1.17439 0.81393 0.75267 0.52748 0.78377 0.92510 0.87504 0.07360 0.07891 0.13623 1.17451 0.81388 0.76531 0.52645 0.86576 0.74529 0.90686 0.04039 0.05733 0.23481 1.17432 0.81418 0.74643 0.59496 0.87848 0.77706 0.97153 0.09181 0.08483 0.24073 1.17439 0.81389 0.78165 0.26166 0.78643 0.80765 0.96829 -0.02495 0.11408 -0.15265 1.17429 0.81406 0.75099 0.52686 0.91293 0.81602 0.92593 0.06377 0.23004 0.11532 1.17432 0.81404 0.75255 0.54447 0.91724 0.79668 0.93161 0.08346 0.19297 0.14491 1.17436 0.81402 0.75601 0.55563 0.91678 0.76863 0.94227 0.12290 0.18126 0.13151 1.17436 0.81403 0.75746 0.54432 0.91028 0.78054 0.93691 0.11216 0.19933 0.11857 1.17426 0.81399 0.76927 0.30627 0.80848 0.86494 0.95811 -0.03056 0.15635 -0.21323 0.51682 0.19902 0.51580 0.19784 0.52020 0.22169 0.52278 0.23991 0.52128 0.28441 0.51493 0.22156 0.49289 0.15276 0.49697 0.15301 0.50092 0.16641 0.51653 0.23791 0.51454 0.23700 0.51000 0.19953 0.50986 0.19791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3140 -3.0201 0.0660</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.1396 -111.6132 -105.4374</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4246 2.3231 -15.9353</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.0762 9.4502 15.6260 5.4246 2.3231 -15.9353</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">171.5676 -12.8768 21.7063 -5.3468 -31.1634 -3.7918 -18.8139 -13.0678 -10.7214 -39.4480</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7853.5768 -1032.3496 -687.5987 282.8582 16.0300 -84.6078 -94.3957 95.6747 -40.1334 -1281.9503 -1316.7684 -284.1901 -90.7501 -47.6164 -3.9854</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.820166"
                                 y3="0.710293"
                                 z3="0.721441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.623897"
                                 y3="-0.9667"
                                 z3="-0.57351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.925465"
                                 y3="-0.212384"
                                 z3="-2.230482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.890001"
                                 y3="-1.453679"
                                 z3="1.112428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.605431"
                                 y3="2.963308"
                                 z3="1.496247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.314539"
                                 y3="0.774591"
                                 z3="1.072698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.714737"
                                 y3="-0.450074"
                                 z3="-0.811922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.918026"
                                 y3="0.060909"
                                 z3="0.06982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.462306"
                                 y3="-0.128616"
                                 z3="-0.873995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.936525"
                                 y3="-1.284648"
                                 z3="0.017562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9952"
                                 y3="1.148692"
                                 z3="-0.11923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603876"
                                 y3="-0.693862"
                                 z3="0.531339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.066352"
                                 y3="1.767283"
                                 z3="0.790986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.730771"
                                 y3="-0.660449"
                                 z3="-0.352668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.19439"
                                 y3="0.135958"
                                 z3="0.72708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.636254"
                                 y3="-1.203475"
                                 z3="-1.300132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.575582"
                                 y3="0.366425"
                                 z3="0.864413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.012819"
                                 y3="-0.966797"
                                 z3="-1.166705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.469831"
                                 y3="-0.186643"
                                 z3="-0.078273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.554918"
                                 y3="-0.182546"
                                 z3="-0.984493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.783735"
                                 y3="-2.211406"
                                 z3="-0.563876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.611897"
                                 y3="1.893153"
                                 z3="-0.842663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.205626"
                                 y3="-1.117244"
                                 z3="1.469688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.962395"
                                 y3="1.987952"
                                 z3="0.168888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.34432"
                                 y3="1.052794"
                                 z3="1.580197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.94031"
                                 y3="-0.343123"
                                 z3="-2.169757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.685404"
                                 y3="-2.275788"
                                 z3="1.623729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.330924"
                                 y3="3.651372"
                                 z3="0.837747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.491441"
                                 y3="0.602266"
                                 z3="1.421316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.243978"
                                 y3="-1.811242"
                                 z3="-2.120562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.96968"
                                 y3="0.977541"
                                 z3="1.68063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.736899"
                                 y3="-1.374562"
                                 z3="-1.876441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.12019999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.433160 0.000000 3.284338 2.934582 0.000000 3.019911 3.707691 3.694075 0.000000 2.977175 5.349617 4.943267 4.442755 0.000000 7.143635 6.403679 8.932121 9.470497 9.194331 0.000000 7.776401 6.364119 8.759104 9.846894 10.190405 2.282928 0.000000 6.800702 5.672985 8.178413 8.997908 9.116355 1.293185 1.293569 0.000000 2.438403 2.974768 1.461257 2.425818 3.898529 9.035397 9.182881 8.435442 0.000000 2.391964 2.408050 2.490698 1.461650 4.547425 8.569354 8.730915 7.969142 1.551686 0.000000 1.509843 3.210036 2.512922 3.014960 2.504991 8.403118 8.882504 7.989878 1.555434 2.437888 0.000000 1.433378 1.501829 3.099367 2.478175 4.279271 7.093228 7.444856 6.581632 2.397547 1.545622 2.398756 0.000000 2.483428 4.602935 3.788136 3.241762 1.462983 9.437474 10.156559 9.173377 2.594507 3.344993 1.535745 3.491194 0.000000 3.088677 1.406302 4.134611 4.911949 5.945818 5.010183 5.009500 4.269890 4.258699 3.738415 4.148535 2.496630 5.496746 0.000000 3.068785 2.492700 5.083476 5.341018 5.623505 4.183650 4.810977 3.781942 4.931355 4.425607 4.392554 2.925271 5.508240 1.419529 0.000000 4.438030 2.385859 4.759947 6.035109 7.256519 4.803420 4.176120 3.774316 5.228023 4.759539 5.327061 3.756652 6.761500 1.418614 2.469598 0.000000 4.411495 3.752533 6.338369 6.721462 6.734087 2.777025 3.651173 2.492341 6.302636 5.816057 5.710788 4.324698 6.788452 2.437024 1.407006 2.834110 0.000000 5.453024 3.684777 6.079801 7.285631 8.144830 3.653118 2.773668 2.492988 6.535707 6.074389 6.455136 4.926633 7.837244 2.442181 2.847661 1.403121 2.468623 0.000000 5.424768 4.196708 6.747776 7.562425 7.903204 2.377320 2.376392 1.476645 6.977899 6.500477 6.601623 5.135310 7.833741 2.793249 2.435221 2.426704 1.412170 1.414986 0.000000 3.344584 4.029483 2.051462 2.540664 4.117281 10.126911 10.274588 9.534543 1.099509 2.199532 2.225668 3.356761 2.681950 5.344726 6.007118 6.282717 7.386735 7.610446 8.075757 0.000000 3.334191 2.492847 2.606483 2.146618 5.630005 8.785021 8.682617 8.054943 2.212384 1.104669 3.395981 2.212352 4.394396 3.847314 4.796057 4.592853 6.116167 5.959236 6.591098 2.725854 0.000000 2.114809 3.493329 2.541191 4.081325 2.757325 8.230928 8.650115 7.803171 2.193565 3.308140 1.106570 3.097844 2.190911 4.234903 4.476566 5.276852 5.670533 6.318365 6.472809 2.846748 4.117603 0.000000 2.068193 2.129725 4.179459 2.728862 4.733991 6.800675 7.317259 6.391149 3.400418 2.265547 3.295709 1.103790 4.118845 2.698013 2.807500 3.969335 4.106722 4.976794 5.012196 4.256104 2.796963 4.048092 0.000000 3.436762 5.301292 3.840253 3.726275 2.134141 10.387709 10.995777 10.067077 2.796021 3.851878 2.158061 4.313137 1.112922 6.300650 6.453485 7.475654 7.741719 8.609204 8.711625 2.491463 4.787287 2.560677 5.044566 0.000000 2.688145 4.749564 4.258533 2.589908 2.050139 9.676183 10.448229 9.436956 2.862995 3.144416 2.171952 3.414813 1.100279 5.694534 5.678531 7.011014 6.990601 8.108743 8.083792 2.854479 4.205648 3.094793 3.817418 1.802313 0.000000 3.079472 2.160972 0.995646 3.975848 5.210058 8.024689 7.775274 7.226045 2.010344 2.581332 2.746446 2.744472 4.211872 3.246102 4.295059 3.779982 5.486614 5.092010 5.802449 2.875206 2.603978 2.685729 3.792701 4.476179 4.667977 0.000000 3.634546 3.989286 4.437352 0.989521 5.241258 9.518793 9.880702 9.049519 3.301326 2.030506 3.904018 2.833473 4.145481 5.100791 5.516602 6.165944 6.837967 7.373342 7.645832 3.455509 2.367017 4.961409 2.741397 4.682602 3.393454 4.601205 0.000000 3.308453 5.535904 4.950459 5.142914 0.991165 9.114554 10.068131 9.029193 4.151582 5.019218 2.700356 4.685898 2.023075 6.042041 5.731392 7.267250 6.758580 8.098666 7.862552 4.417879 6.052779 2.536161 5.258891 2.424054 2.886314 5.189883 5.989546 0.000000 2.417648 2.772176 5.067004 4.849675 4.729111 4.838750 5.777335 4.659857 4.629768 4.157152 3.850782 2.619610 4.746373 2.190604 1.092494 3.460863 2.170116 3.939182 3.426654 5.645315 4.752316 4.052492 2.416420 5.764810 4.859301 4.438804 5.076436 4.924234 0.000000 4.880994 2.568186 4.466843 6.077649 7.706776 5.783849 4.853143 4.669192 5.151142 4.724984 5.544111 4.048628 7.034384 2.170981 3.450089 1.093786 3.927529 2.179846 3.429969 6.129478 4.336574 5.497576 4.401373 7.628534 7.288854 3.506777 6.207603 7.715016 4.351578 0.000000 4.892248 4.666370 7.173943 7.299925 6.870906 2.430870 3.973190 2.689047 7.008576 6.539614 6.232863 5.003186 7.135889 3.439481 2.183844 3.926804 1.093154 3.448133 2.167767 8.066490 6.950466 6.193493 4.676088 8.137820 7.315077 6.377902 7.407937 6.896190 2.519870 5.020400 0.000000 6.478934 4.569521 6.772230 8.192020 9.170711 3.975578 2.428933 2.691388 7.374675 6.937573 7.401065 5.897850 8.824799 3.445091 3.940094 2.184974 3.448474 1.092836 2.171608 8.424411 6.703865 7.214837 5.974223 9.548173 9.118471 5.777595 8.255543 9.087406 5.031505 2.542625 4.332870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8055017 0.1555107 0.1425474</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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8398 LenP2D= 27304.</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= 216 RedAO= T EigKep= 5.59D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32.</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">-1006.50212777215</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.54075860386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038630831709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.04686886060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.493889743263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.63349109714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.586622236543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.86997398527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236482888130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.91887269055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048898705272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.91932710038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000454409836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92695204883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007624948454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92828401893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001331970091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92844330293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159284007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92848967285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046369921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92853129400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041621149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92854348740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012193398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92854635937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002871970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836405756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000182301811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836459568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836438170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836459971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836463760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836463805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836463830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.92836463827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1006.92836464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.004153610861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.338098651250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.837854647437e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279906284.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162470 IEndB=      162470 NGot=  2818572288 MDV=  2543775053</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543775053 LenY=  2543727956</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.69724710e+00 -1.18820503e+00 2.59559303e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024830423 -0.002243701 0.017649689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012893056 -0.021908879 -0.028931552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015498038 -0.010513827 -0.026542235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019375971 0.012501781 0.012371373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009260276 0.024849573 0.021634744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019603788 -0.006451365 0.047932923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015760965 0.018738460 -0.046198103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001793696 0.000996309 0.000175808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651607 0.006485250 -0.005035475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059145 -0.013772164 -0.003091975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024736956 0.010461641 0.001755972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009264059 0.006583998 0.018895946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005715521 -0.006854391 -0.001960247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007670782 0.003478999 0.003925872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010032165 -0.000821761 0.011842548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002380028 0.001965461 -0.011299704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942434 -0.006558327 0.017762160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002770102 0.002144675 -0.017760398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021201445 -0.007144667 -0.001352611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003063137 -0.002697507 0.000260234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483695 -0.005328839 -0.009091169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965733 0.001772157 -0.009035977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320573 0.002848497 0.007220944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011681449 -0.005572186 -0.007819087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000442967 -0.003873130 0.003557577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018513422 -0.004607895 -0.001880464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128285 -0.007748027 0.016301942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006535159 0.010694321 -0.012274117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335396 -0.002196987 0.003905367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856634 -0.000151036 -0.003659445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006863104 0.002124688 0.000996602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006529634 0.002798876 -0.000257143</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047932923</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012812920</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">-1006.96411615080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416721715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051066351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416393607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003281076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416855060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004614529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416852103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416865806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416877970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416878025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416878029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96416878030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1006.96416878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.002575472174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.258360686132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799215804614e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279906284.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162470 IEndB=      162470 NGot=  2818572288 MDV=  2543775053</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543775053 LenY=  2543727956</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.833875 -18.804783 -18.803051 -18.798453 -18.798442 -18.778901 -18.768941 -14.210118 -10.038690 -10.007305 -9.994545 -9.984179 -9.978347 -9.977359 -9.957355 -9.947695 -9.947616 -9.942583 -9.941404 -1.107217 -1.024999 -0.979432 -0.963020 -0.951687 -0.948972 -0.935742 -0.823910 -0.752511 -0.735164 -0.720997 -0.715262 -0.651616 -0.623867 -0.598964 -0.576823 -0.573990 -0.546439 -0.525652 -0.508464 -0.499232 -0.487343 -0.470959 -0.467621 -0.464368 -0.454936 -0.438811 -0.432668 -0.425821 -0.413700 -0.406611 -0.402329 -0.396007 -0.389658 -0.380869 -0.367417 -0.354651 -0.338815 -0.331159 -0.326458 -0.313731 -0.298331 -0.288691 -0.270463 -0.269200 -0.262551 -0.260781 -0.255947 -0.243303 -0.237847 -0.236896 -0.224978 -0.137083 -0.074199 -0.048552 -0.018746 0.022209 0.030941 0.035878 0.051091 0.055750 0.071891 0.073406 0.082038 0.085275 0.094155 0.106231 0.109139 0.122922 0.127248 0.133020 0.137743 0.146866 0.154334 0.156071 0.158179 0.169706 0.174694 0.185916 0.188235 0.195750 0.206304 0.212992 0.228149 0.234305 0.249279 0.255415 0.273805 0.286562 0.291243 0.302831 0.309754 0.311989 0.318264 0.323327 0.327132 0.338358 0.343976 0.351242 0.353903 0.362303 0.366904 0.375271 0.379093 0.381909 0.393276 0.395319 0.399515 0.418291 0.424551 0.436142 0.444683 0.458403 0.466910 0.473954 0.494687 0.502455 0.521898 0.534915 0.539271 0.572349 0.582422 0.598790 0.607895 0.619521 0.624876 0.639408 0.657430 0.669926 0.675243 0.680128 0.699305 0.732420 0.758913 0.768506 0.784670 0.797522 0.815330 0.824899 0.834066 0.853590 0.858703 0.871239 0.883648 0.885104 0.887470 0.921462 0.924378 0.935568 0.958012 0.979933 0.982423 1.005136 1.016594 1.033860 1.038864 1.053365 1.061672 1.081998 1.116808 1.152217 1.170692 1.184780 1.234612 1.246450 1.272174 1.286761 1.329691 1.347362 1.381897 1.449702 1.539299 1.630471 1.701327 1.715493 1.740223 1.753782 1.872516 22.234751 22.384722 22.473817 22.497658 22.537244 22.539189 22.586832 22.597382 22.610795 22.676587 22.736585 31.344678 41.447759 41.461361 41.484012 41.507557 41.518615 41.555289 41.565072</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115511 29.116520 29.118129 29.116147 29.117700 29.117867 29.118824 22.046899 15.959407 15.956966 15.957690 15.958463 15.954584 15.957897 15.958940 15.954256 15.954598 15.954330 15.954215 2.492371 2.335935 2.499839 2.621687 2.816359 2.572813 2.572177 1.615011 1.888591 1.823426 1.731067 1.749474 1.968861 1.873540 1.547084 1.666681 1.735804 1.630136 1.482708 1.386973 1.916100 2.115417 1.525268 1.695315 1.782467 1.556755 1.758070 1.948661 1.653730 1.221996 1.525458 1.547622 1.605859 1.512698 1.404912 1.951500 1.545181 1.638676 1.872155 2.060515 2.067420 2.144752 2.194396 1.801423 2.253966 1.921648 2.237915 2.384424 1.994327 2.212138 2.515114 2.322373 2.486436 1.410991 1.937568 2.051932 1.945951 1.798288 1.749519 1.980862 2.493097 1.949966 1.790162 1.795268 1.735253 2.239988 1.616685 1.729366 2.074068 1.540123 1.530759 1.545786 1.695524 1.962831 2.291115 2.073253 1.977219 1.845513 1.363797 2.011107 2.117343 1.626241 2.192121 2.025615 1.955321 1.615142 2.135671 1.431310 1.616029 1.822456 1.637308 1.510974 1.641413 1.775172 1.760174 1.650377 1.682147 2.099778 1.921732 1.782235 1.827688 2.038529 2.483295 1.947926 1.752373 2.180133 2.383656 2.073610 1.915711 1.734143 1.852124 2.024874 1.956525 1.725237 1.920343 1.872611 1.848557 2.136134 2.621785 1.944486 2.542449 3.098787 2.476836 2.675631 2.233381 2.001351 2.573079 2.524169 2.521685 2.490273 2.511710 2.374390 2.329106 2.635985 2.658057 2.592463 2.926626 2.379148 2.775204 3.101181 2.514085 2.903362 2.718384 2.836162 2.783888 2.795127 2.829961 2.827657 2.785540 2.878159 2.976623 2.986188 2.865746 2.900395 3.014102 2.934519 2.920540 2.656726 3.005143 2.873490 2.839121 2.776555 2.752724 2.941852 3.162611 2.824238 3.074175 3.004325 3.086780 3.778362 3.060069 4.819389 4.661208 4.941500 5.186352 5.329761 5.140345 5.412903 57.409427 57.412172 57.410529 57.408335 57.399570 57.406920 57.392756 57.391541 57.372423 57.398268 57.383308 80.066702 105.852112 105.853464 105.848237 105.842001 105.845532 105.838780 105.842929</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.002575472174D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5428.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 17:54:25 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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.190129 -0.278807 -0.425239 -0.418176 -0.392246 -0.202514 -0.203020 0.029523 -0.156643 -0.222044 -0.141139 -0.130580 -0.374350 0.469552 -0.330223 -0.352252 -0.363369 -0.347958 0.392121 0.284154 0.286355 0.258116 0.237307 0.194305 0.263519 0.354351 0.350016 0.332665 0.245560 0.248455 0.290463 0.292228</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.77890 -18.76894 -14.21012 -10.03869 -10.00730 -9.99455 -9.98418 -9.97835 -9.97736 -9.95736 -9.94770 -9.94762 -9.94258 -9.94140 -1.10722 -1.02500 -0.97943 -0.96302 -0.95169 -0.94897 -0.93574 -0.82391 -0.75251 -0.73516 -0.72100 -0.71526 -0.65162 -0.62387 -0.59896 -0.57682 -0.57399 -0.54644 -0.52565 -0.50846 -0.49923 -0.48734 -0.47096 -0.46762 -0.46437 -0.45494 -0.43881 -0.43267 -0.42582 -0.41370 -0.40661 -0.40233 -0.39601 -0.38966 -0.38087 -0.36742 -0.35465 -0.33881 -0.33116 -0.32646 -0.31373 -0.29833 -0.28869 -0.27046 -0.26920 -0.26255 -0.26078 -0.25595 -0.24330 -0.23785 -0.23690 -0.22498</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.13708 -0.07420 -0.04855 -0.01875 0.02221 0.03094 0.03588 0.05109 0.05575 0.07189 0.07341 0.08204 0.08527 0.09415 0.10623 0.10914 0.12292 0.12725 0.13302 0.13774 0.14687 0.15433 0.15607 0.15818 0.16971 0.17469 0.18592 0.18824 0.19575 0.20630 0.21299 0.22815 0.23431 0.24928 0.25542 0.27381 0.28656 0.29124 0.30283 0.30975 0.31199 0.31826 0.32333 0.32713 0.33836 0.34398 0.35124 0.35390 0.36230 0.36690 0.37527 0.37909 0.38191 0.39328 0.39532 0.39951 0.41829 0.42455 0.43614 0.44468 0.45840 0.46691 0.47395 0.49469 0.50245 0.52190 0.53492 0.53927 0.57235 0.58242 0.59879 0.60790 0.61952 0.62488 0.63941 0.65743 0.66993 0.67524 0.68013 0.69930 0.73242 0.75891 0.76851 0.78467 0.79752 0.81533 0.82490 0.83407 0.85359 0.85870 0.87124 0.88365 0.88510 0.88747 0.92146 0.92438 0.93557 0.95801 0.97993 0.98242 1.00514 1.01659 1.03386 1.03886 1.05337 1.06167 1.08200 1.11681 1.15222 1.17069 1.18478 1.23461 1.24645 1.27217 1.28676 1.32969 1.34736 1.38190 1.44970 1.53930 1.63047 1.70133 1.71549 1.74022 1.75378 1.87252 22.23475 22.38472 22.47382 22.49766 22.53724 22.53919 22.58683 22.59738 22.61080 22.67659 22.73659 31.34468 41.44776 41.46136 41.48401 41.50756 41.51861 41.55529 41.56507</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13243 0.85927 0.95129 0.90886 1.15146 1.01969 1.23312 0.36030 0.20965 0.39675 1.13234 0.85932 0.94047 0.92006 0.98783 1.28232 1.15606 0.20348 0.46913 0.35666 1.13235 0.85944 0.94555 0.91636 1.04878 1.34747 1.04302 0.25497 0.54114 0.35065 1.13234 0.85946 0.94379 0.92254 1.18056 1.15546 1.10400 0.45349 0.35854 0.33270 1.13237 0.85946 0.94968 0.90588 1.30395 1.00376 1.12436 0.49205 0.24765 0.39912 1.13276 0.85883 0.99093 0.93042 1.32761 0.99290 0.96543 0.43135 0.31655 0.26544 1.13276 0.85883 0.99078 0.93067 1.18681 1.06615 1.03294 0.35585 0.35700 0.30283 1.15966 0.83047 0.89449 0.64625 1.00305 0.95720 0.94837 0.17383 0.23367 0.13061 1.17444 0.81403 0.74445 0.55811 0.94332 0.86213 0.74753 0.23777 0.01876 0.04448 1.17444 0.81398 0.74394 0.59962 0.80415 0.94397 0.80620 0.05181 0.22642 0.06985 1.17452 0.81393 0.75207 0.55531 0.77074 0.90819 0.85313 0.06707 0.10015 0.10395 1.17462 0.81389 0.76721 0.54521 0.84430 0.77291 0.85346 0.06214 0.06212 0.20854 1.17440 0.81423 0.74463 0.60928 0.88689 0.79666 0.90967 0.10632 0.12054 0.17823 1.17450 0.81399 0.78109 0.30553 0.76636 0.84301 0.90901 -0.07032 0.09282 -0.00089 1.17432 0.81411 0.74996 0.54643 0.93511 0.82593 0.87643 0.01771 0.18464 0.16541 1.17434 0.81411 0.74944 0.56250 0.91099 0.83233 0.88678 0.03903 0.21491 0.17613 1.17439 0.81401 0.75445 0.58138 0.91803 0.80945 0.88264 0.08750 0.18912 0.14712 1.17439 0.81407 0.75722 0.55155 0.94070 0.79682 0.87367 0.11527 0.17293 0.13759 1.17437 0.81403 0.76643 0.36184 0.77848 0.88290 0.92088 -0.07238 0.08297 -0.08744 0.51374 0.21004 0.51013 0.21231 0.51313 0.23044 0.51459 0.21283 0.51204 0.29840 0.51067 0.22219 0.47719 0.16103 0.48505 0.15699 0.49024 0.17613 0.50977 0.18496 0.51023 0.22726 0.50580 0.20548 0.50616 0.20354</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.222813 -0.307673 -0.439724 -0.442871 -0.418295 -0.212225 -0.214614 0.022399 -0.145015 -0.234370 -0.099060 -0.104397 -0.340849 0.384905 -0.290059 -0.360573 -0.358104 -0.334220 0.377924 0.276220 0.277564 0.256428 0.272574 0.189551 0.267139 0.361778 0.357954 0.333629 0.305277 0.262507 0.288719 0.290293</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">2.05388619e+00 -1.07246842e+00 -2.14869212e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2205 -2.7259 -0.5461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9146</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.2073 -100.1362 -116.4133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7077 1.9029 -9.5179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.9550 22.1161 5.8390 -1.7077 1.9029 -9.5179</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">236.6058 3.6709 8.7755 19.7650 -21.7781 -15.0866 -41.8560 -28.6306 -12.2209 -37.0045</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9016.3383 -822.0048 -802.5948 -190.4555 -148.4927 -264.4961 -245.1622 -54.5723 -208.0501 -1323.1367 -1509.7026 -305.1214 -221.9277 -64.6516 -150.1553</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1006.9641688</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.622E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.521E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.7838762,16.4427495,4.3411267,-1.2696477,1.4147663,-7.0763255</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0538862 -1.0724684 -0.2148692</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.82016599"
                        y3="0.71029338"
                        z3="0.72144144">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031425 -0.000006828 0.000148708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000175388 -0.000072060 0.000011501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000137086 0.000034644 0.000008961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024915 -0.000027049 0.000037712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000034320 -0.000003940 0.000040038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000052497 -0.000107235 -0.000103855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000101169 0.000042257 0.000118500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000265696 0.000095755 -0.000037079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000051893 -0.000085602 0.000018053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007767 0.000142375 -0.000020929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000158432 0.000072877 -0.000010216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019997 -0.000016189 -0.000145057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037146 0.000006274 -0.000057797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000085861 -0.000056261 -0.000148661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012714 0.000019546 0.000104630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000052216 0.000034270 0.000018736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000077028 0.000004277 -0.000016164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000034747 0.000040517 0.000050682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000149147 -0.000030095 0.000003655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002439 -0.000022926 0.000039283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000020986 0.000002351 -0.000022215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012527 -0.000021644 -0.000042426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028514 -0.000042517 0.000040137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004810 -0.000003559 0.000028772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004512 -0.000002809 0.000016924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012362 0.000026506 -0.000056009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003298 0.000016603 0.000009832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024072 -0.000015639 0.000007133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011334 0.000008289 -0.000028953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000015284 -0.000015522 -0.000008069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000027188 -0.000014634 0.000016515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000020267 -0.000002031 -0.000022341</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.62389654"
                        y3="-0.96669994"
                        z3="-0.57350966"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.92546527"
                        y3="-0.21238397"
                        z3="-2.23048235"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.89000054"
                        y3="-1.453679"
                        z3="1.11242829"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.60543051"
                        y3="2.96330845"
                        z3="1.4962469"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.3145387"
                        y3="0.77459058"
                        z3="1.07269834"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.71473672"
                        y3="-0.45007427"
                        z3="-0.81192246"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.91802615"
                        y3="0.06090909"
                        z3="0.06981993"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46230596"
                        y3="-0.12861615"
                        z3="-0.87399533"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.93652454"
                        y3="-1.28464792"
                        z3="0.01756189"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99519965"
                        y3="1.14869223"
                        z3="-0.11922986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60387587"
                        y3="-0.6938621"
                        z3="0.53133935"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0663518"
                        y3="1.76728287"
                        z3="0.79098596"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.73077071"
                        y3="-0.66044935"
                        z3="-0.35266781"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.19439013"
                        y3="0.1359584"
                        z3="0.72708005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.63625403"
                        y3="-1.2034748"
                        z3="-1.30013183"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.57558189"
                        y3="0.36642494"
                        z3="0.86441348"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.01281861"
                        y3="-0.96679685"
                        z3="-1.16670504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.46983146"
                        y3="-0.18664276"
                        z3="-0.07827346"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.55491793"
                        y3="-0.18254618"
                        z3="-0.98449339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7837352"
                        y3="-2.21140572"
                        z3="-0.56387604"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.61189682"
                        y3="1.89315293"
                        z3="-0.84266293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.20562593"
                        y3="-1.1172436"
                        z3="1.46968777"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.96239549"
                        y3="1.98795246"
                        z3="0.16888764"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.34432045"
                        y3="1.05279423"
                        z3="1.58019674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94030995"
                        y3="-0.34312328"
                        z3="-2.1697571"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.68540411"
                        y3="-2.27578848"
                        z3="1.62372948"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.33092406"
                        y3="3.65137225"
                        z3="0.83774722"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.49144072"
                        y3="0.60226563"
                        z3="1.42131596"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2439779"
                        y3="-1.81124195"
                        z3="-2.12056235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.96968028"
                        y3="0.97754063"
                        z3="1.68062975"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7368993"
                        y3="-1.37456172"
                        z3="-1.8764406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.12019999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/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-KIMIK2159</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151437</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO7)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.82017"
                        y3="0.71029"
                        z3="0.72144"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6239"
                        y3="-0.9667"
                        z3="-0.57351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.92547"
                        y3="-0.21238"
                        z3="-2.23048"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8900"
                        y3="-1.45368"
                        z3="1.11243"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.60543"
                        y3="2.96331"
                        z3="1.49625"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.31454"
                        y3="0.77459"
                        z3="1.0727"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.71474"
                        y3="-0.45007"
                        z3="-0.81192"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.91803"
                        y3="0.06091"
                        z3="0.06982"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46231"
                        y3="-0.12862"
                        z3="-0.8740"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.93653"
                        y3="-1.28465"
                        z3="0.01756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9952"
                        y3="1.14869"
                        z3="-0.11923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60388"
                        y3="-0.69386"
                        z3="0.53134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.06635"
                        y3="1.76728"
                        z3="0.79099"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.73077"
                        y3="-0.66045"
                        z3="-0.35267"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.19439"
                        y3="0.13596"
                        z3="0.72708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.63625"
                        y3="-1.20348"
                        z3="-1.30013"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.57558"
                        y3="0.36643"
                        z3="0.86441"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.01282"
                        y3="-0.9668"
                        z3="-1.16671"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.46983"
                        y3="-0.18664"
                        z3="-0.07827"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.55492"
                        y3="-0.18255"
                        z3="-0.98449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78374"
                        y3="-2.21141"
                        z3="-0.56388"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6119"
                        y3="1.89315"
                        z3="-0.84266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.20563"
                        y3="-1.11724"
                        z3="1.46969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.9624"
                        y3="1.98795"
                        z3="0.16889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.34432"
                        y3="1.05279"
                        z3="1.5802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94031"
                        y3="-0.34312"
                        z3="-2.16976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6854"
                        y3="-2.27579"
                        z3="1.62373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.33092"
                        y3="3.65137"
                        z3="0.83775"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.49144"
                        y3="0.60227"
                        z3="1.42132"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.24398"
                        y3="-1.81124"
                        z3="-2.12056"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.96968"
                        y3="0.97754"
                        z3="1.68063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.7369"
                        y3="-1.37456"
                        z3="-1.87644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.12019999999984</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/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/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-23786.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=000151437-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151437</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000345 0.000086 0.052918 0.017799</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">-8.126125e-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">1449.6052690657</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.820166"
                                 y3="0.710293"
                                 z3="0.721441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.623897"
                                 y3="-0.9667"
                                 z3="-0.57351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.925465"
                                 y3="-0.212384"
                                 z3="-2.230482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.890001"
                                 y3="-1.453679"
                                 z3="1.112428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.605431"
                                 y3="2.963308"
                                 z3="1.496247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.314539"
                                 y3="0.774591"
                                 z3="1.072698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.714737"
                                 y3="-0.450074"
                                 z3="-0.811922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.918026"
                                 y3="0.060909"
                                 z3="0.06982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.462306"
                                 y3="-0.128616"
                                 z3="-0.873995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.936525"
                                 y3="-1.284648"
                                 z3="0.017562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9952"
                                 y3="1.148692"
                                 z3="-0.11923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603876"
                                 y3="-0.693862"
                                 z3="0.531339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.066352"
                                 y3="1.767283"
                                 z3="0.790986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.730771"
                                 y3="-0.660449"
                                 z3="-0.352668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.19439"
                                 y3="0.135958"
                                 z3="0.72708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.636254"
                                 y3="-1.203475"
                                 z3="-1.300132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.575582"
                                 y3="0.366425"
                                 z3="0.864413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.012819"
                                 y3="-0.966797"
                                 z3="-1.166705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.469831"
                                 y3="-0.186643"
                                 z3="-0.078273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.554918"
                                 y3="-0.182546"
                                 z3="-0.984493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.783735"
                                 y3="-2.211406"
                                 z3="-0.563876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.611897"
                                 y3="1.893153"
                                 z3="-0.842663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.205626"
                                 y3="-1.117244"
                                 z3="1.469688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.962395"
                                 y3="1.987952"
                                 z3="0.168888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.34432"
                                 y3="1.052794"
                                 z3="1.580197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.94031"
                                 y3="-0.343123"
                                 z3="-2.169757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.685404"
                                 y3="-2.275788"
                                 z3="1.623729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.330924"
                                 y3="3.651372"
                                 z3="0.837747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.491441"
                                 y3="0.602266"
                                 z3="1.421316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.243978"
                                 y3="-1.811242"
                                 z3="-2.120562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.96968"
                                 y3="0.977541"
                                 z3="1.68063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.736899"
                                 y3="-1.374562"
                                 z3="-1.876441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.12019999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.433159 0.000000 3.284337 2.934581 0.000000 3.019911 3.707691 3.694075 0.000000 2.977175 5.349617 4.943266 4.442755 0.000000 7.143636 6.403680 8.932121 9.470497 9.194332 0.000000 7.776401 6.364120 8.759104 9.846895 10.190405 2.282927 0.000000 6.800702 5.672985 8.178412 8.997908 9.116355 1.293186 1.293569 0.000000 2.438403 2.974767 1.461257 2.425818 3.898529 9.035397 9.182881 8.435441 0.000000 2.391964 2.408050 2.490698 1.461650 4.547425 8.569354 8.730916 7.969142 1.551686 0.000000 1.509843 3.210036 2.512922 3.014960 2.504991 8.403119 8.882504 7.989878 1.555434 2.437888 0.000000 1.433378 1.501829 3.099367 2.478176 4.279271 7.093228 7.444856 6.581632 2.397546 1.545622 2.398755 0.000000 2.483428 4.602935 3.788136 3.241762 1.462982 9.437474 10.156559 9.173377 2.594507 3.344993 1.535746 3.491195 0.000000 3.088677 1.406302 4.134611 4.911950 5.945818 5.010183 5.009500 4.269890 4.258700 3.738416 4.148535 2.496630 5.496746 0.000000 3.068785 2.492701 5.083475 5.341018 5.623505 4.183651 4.810977 3.781942 4.931355 4.425607 4.392555 2.925271 5.508240 1.419529 0.000000 4.438029 2.385859 4.759947 6.035109 7.256520 4.803420 4.176121 3.774316 5.228023 4.759539 5.327062 3.756652 6.761501 1.418614 2.469598 0.000000 4.411495 3.752534 6.338368 6.721462 6.734088 2.777025 3.651173 2.492341 6.302636 5.816057 5.710789 4.324698 6.788452 2.437024 1.407006 2.834110 0.000000 5.453024 3.684777 6.079801 7.285631 8.144831 3.653118 2.773668 2.492988 6.535707 6.074390 6.455137 4.926634 7.837245 2.442181 2.847661 1.403122 2.468623 0.000000 5.424768 4.196708 6.747776 7.562425 7.903204 2.377320 2.376392 1.476646 6.977898 6.500477 6.601623 5.135309 7.833741 2.793248 2.435220 2.426704 1.412169 1.414986 0.000000 3.344584 4.029483 2.051462 2.540664 4.117280 10.126911 10.274588 9.534543 1.099509 2.199532 2.225667 3.356760 2.681950 5.344727 6.007118 6.282717 7.386735 7.610446 8.075757 0.000000 3.334191 2.492847 2.606483 2.146618 5.630005 8.785021 8.682617 8.054943 2.212385 1.104670 3.395981 2.212352 4.394397 3.847314 4.796057 4.592853 6.116167 5.959236 6.591097 2.725854 0.000000 2.114809 3.493329 2.541191 4.081325 2.757325 8.230928 8.650115 7.803171 2.193565 3.308140 1.106571 3.097844 2.190911 4.234903 4.476567 5.276852 5.670533 6.318366 6.472809 2.846748 4.117603 0.000000 2.068194 2.129725 4.179459 2.728863 4.733991 6.800676 7.317259 6.391149 3.400418 2.265547 3.295710 1.103791 4.118845 2.698013 2.807500 3.969335 4.106722 4.976794 5.012195 4.256104 2.796963 4.048093 0.000000 3.436762 5.301291 3.840252 3.726274 2.134140 10.387709 10.995777 10.067076 2.796021 3.851877 2.158061 4.313137 1.112921 6.300650 6.453484 7.475653 7.741718 8.609204 8.711624 2.491463 4.787286 2.560676 5.044565 0.000000 2.688145 4.749564 4.258533 2.589907 2.050139 9.676183 10.448228 9.436955 2.862994 3.144416 2.171952 3.414812 1.100279 5.694534 5.678530 7.011014 6.990600 8.108743 8.083791 2.854479 4.205648 3.094793 3.817418 1.802312 0.000000 3.079472 2.160971 0.995646 3.975848 5.210058 8.024689 7.775275 7.226045 2.010344 2.581333 2.746446 2.744472 4.211872 3.246103 4.295058 3.779982 5.486613 5.092010 5.802449 2.875206 2.603978 2.685729 3.792701 4.476178 4.667976 0.000000 3.634545 3.989285 4.437351 0.989521 5.241257 9.518793 9.880702 9.049519 3.301325 2.030505 3.904017 2.833472 4.145480 5.100791 5.516601 6.165944 6.837967 7.373342 7.645831 3.455508 2.367017 4.961409 2.741396 4.682600 3.393453 4.601205 0.000000 3.308453 5.535904 4.950458 5.142914 0.991165 9.114554 10.068130 9.029192 4.151582 5.019218 2.700356 4.685898 2.023075 6.042041 5.731392 7.267250 6.758580 8.098666 7.862552 4.417878 6.052779 2.536161 5.258891 2.424054 2.886314 5.189882 5.989545 0.000000 2.417648 2.772177 5.067004 4.849676 4.729111 4.838750 5.777334 4.659857 4.629769 4.157153 3.850783 2.619611 4.746373 2.190604 1.092494 3.460864 2.170117 3.939182 3.426653 5.645315 4.752317 4.052493 2.416421 5.764810 4.859301 4.438804 5.076436 4.924233 0.000000 4.880994 2.568186 4.466843 6.077649 7.706776 5.783849 4.853144 4.669192 5.151142 4.724985 5.544111 4.048628 7.034384 2.170980 3.450089 1.093785 3.927528 2.179846 3.429969 6.129478 4.336574 5.497576 4.401373 7.628533 7.288854 3.506777 6.207602 7.715016 4.351578 0.000000 4.892248 4.666371 7.173943 7.299925 6.870906 2.430871 3.973190 2.689047 7.008576 6.539614 6.232863 5.003186 7.135889 3.439480 2.183844 3.926805 1.093154 3.448134 2.167767 8.066490 6.950466 6.193493 4.676088 8.137820 7.315077 6.377902 7.407937 6.896190 2.519870 5.020400 0.000000 6.478934 4.569521 6.772230 8.192021 9.170712 3.975579 2.428934 2.691388 7.374675 6.937573 7.401065 5.897850 8.824799 3.445090 3.940094 2.184974 3.448474 1.092835 2.171609 8.424411 6.703865 7.214837 5.974223 9.548172 9.118470 5.777595 8.255542 9.087406 5.031506 2.542625 4.332871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO7</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="1.785147"
                                 y3="0.832844"
                                 z3="0.174266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.409819"
                                 y3="-1.173823"
                                 z3="0.129318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.691577"
                                 y3="-1.765362"
                                 z3="-1.618659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.696078"
                                 y3="-0.835779"
                                 z3="1.812528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.769986"
                                 y3="2.935509"
                                 z3="-0.534809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.302336"
                                 y3="1.714188"
                                 z3="0.323728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.874344"
                                 y3="-0.354585"
                                 z3="-0.453925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.004396"
                                 y3="0.511011"
                                 z3="-0.044955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.289472"
                                 y3="-0.933063"
                                 z3="-0.57699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.713622"
                                 y3="-1.273953"
                                 z3="0.822981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.954407"
                                 y3="0.576431"
                                 z3="-0.745903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.45324"
                                 y3="-0.380164"
                                 z3="0.862031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.107239"
                                 y3="1.520911"
                                 z3="-0.37516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.906721"
                                 y3="-0.680068"
                                 z3="0.104534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.261904"
                                 y3="0.640831"
                                 z3="0.484182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.890241"
                                 y3="-1.60108"
                                 z3="-0.33919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.61421"
                                 y3="1.026549"
                                 z3="0.437738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.237621"
                                 y3="-1.213158"
                                 z3="-0.392425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.587116"
                                 y3="0.099427"
                                 z3="0.004008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.369078"
                                 y3="-1.137086"
                                 z3="-0.61878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.465518"
                                 y3="-2.346707"
                                 z3="0.912089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.599903"
                                 y3="0.76928"
                                 z3="-1.77626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.063002"
                                 y3="-0.12079"
                                 z3="1.861427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.990889"
                                 y3="1.246259"
                                 z3="-0.993484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.361879"
                                 y3="1.400462"
                                 z3="0.688449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.702663"
                                 y3="-1.747508"
                                 z3="-1.504461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.450095"
                                 y3="-1.166398"
                                 z3="2.712159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.522211"
                                 y3="3.112885"
                                 z3="-1.477971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.49664"
                                 y3="1.366727"
                                 z3="0.76877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.580717"
                                 y3="-2.610313"
                                 z3="-0.625561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.925467"
                                 y3="2.036084"
                                 z3="0.718706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.020058"
                                 y3="-1.899888"
                                 z3="-0.724816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.12019999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8055018 0.1555107 0.1425474</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= 9870 NPrTT= 51159 LenC2= 8398 LenP2D= 27304.</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= 216 RedAO= T EigKep= 5.59D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32.</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">-1006.53729688492</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.56630858561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029011700682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.05336902002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.512939565587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.61323759947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.559868579448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.89830219615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285064596685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.59145393621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.306848259944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.83189880084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240444864636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.91367259881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081773797965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.95854753609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044874937279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96352475334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004977217253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96406391670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539163356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96407727447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013357774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413245242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055177946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413099173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001460689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413310474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002113007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413314652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413340612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413343655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413343828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413343838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413343839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.96413343839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1006.96413344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.002575760393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.258361243466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799216080569e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279906640.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      162826 IEndB=      162826 NGot=  2818572288 MDV=  2543774697</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2543774697 LenY=  2543727600</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 2818571748 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279753413.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 5.75D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 4.85D+02 4.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 1.05D+00 9.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 1.02D-03 3.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 2.00D-07 4.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 1.58D-11 5.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 5.41D-15 1.22D-08.</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 480 with 99 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 160.06 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">235.459 -7.362 144.616 8.865 12.041 100.114</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.353 -16.654 332.885 27.755 60.170 173.380</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">PT1856.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 17:57:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.83385 -18.80479 -18.80303 -18.79846 -18.79844 -18.77890 -18.76893 -14.21012 -10.03869 -10.00730 -9.99454 -9.98418 -9.97834 -9.97735 -9.95735 -9.94769 -9.94762 -9.94258 -9.94141 -1.10722 -1.02500 -0.97942 -0.96302 -0.95169 -0.94897 -0.93574 -0.82391 -0.75251 -0.73516 -0.72100 -0.71526 -0.65162 -0.62387 -0.59896 -0.57682 -0.57399 -0.54644 -0.52565 -0.50846 -0.49923 -0.48734 -0.47095 -0.46762 -0.46437 -0.45493 -0.43881 -0.43267 -0.42582 -0.41370 -0.40661 -0.40233 -0.39601 -0.38966 -0.38086 -0.36741 -0.35465 -0.33882 -0.33115 -0.32646 -0.31372 -0.29833 -0.28869 -0.27046 -0.26919 -0.26255 -0.26079 -0.25595 -0.24330 -0.23784 -0.23690 -0.22497</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.13709 -0.07420 -0.04855 -0.01874 0.02221 0.03096 0.03589 0.05110 0.05575 0.07189 0.07340 0.08206 0.08528 0.09415 0.10623 0.10914 0.12293 0.12725 0.13302 0.13775 0.14688 0.15435 0.15608 0.15818 0.16971 0.17470 0.18592 0.18823 0.19575 0.20631 0.21300 0.22817 0.23432 0.24931 0.25544 0.27385 0.28655 0.29123 0.30283 0.30979 0.31203 0.31826 0.32335 0.32717 0.33839 0.34396 0.35124 0.35390 0.36237 0.36691 0.37528 0.37919 0.38192 0.39328 0.39535 0.39954 0.41827 0.42458 0.43616 0.44472 0.45844 0.46691 0.47398 0.49471 0.50247 0.52197 0.53492 0.53927 0.57236 0.58242 0.59881 0.60792 0.61951 0.62492 0.63942 0.65744 0.66994 0.67527 0.68013 0.69933 0.73241 0.75890 0.76852 0.78467 0.79754 0.81534 0.82490 0.83407 0.85362 0.85871 0.87124 0.88365 0.88510 0.88746 0.92146 0.92436 0.93555 0.95803 0.97998 0.98243 1.00516 1.01661 1.03388 1.03888 1.05337 1.06167 1.08202 1.11681 1.15222 1.17070 1.18479 1.23461 1.24644 1.27218 1.28678 1.32972 1.34739 1.38192 1.44970 1.53931 1.63047 1.70132 1.71549 1.74023 1.75379 1.87257 22.23475 22.38473 22.47382 22.49766 22.53725 22.53919 22.58684 22.59739 22.61080 22.67659 22.73659 31.34468 41.44776 41.46137 41.48403 41.50756 41.51862 41.55529 41.56509</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.222892 -0.307770 -0.439710 -0.442907 -0.418312 -0.212234 -0.214626 0.022350 -0.145062 -0.234315 -0.098792 -0.104524 -0.340894 0.385225 -0.290259 -0.360588 -0.358091 -0.334404 0.378163 0.276224 0.277588 0.256357 0.272618 0.189549 0.267137 0.361734 0.357936 0.333621 0.305331 0.262516 0.288715 0.290312</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.222892 -0.307770 -0.077976 -0.084971 -0.084690 -0.212234 -0.214626 0.022350 0.131162 0.043274 0.157565 0.168095 0.115791 0.385225 0.015073 -0.098071 -0.069375 -0.044092 0.378163</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.95371577e+00 -1.16088203e+00 4.98282528e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35459418e+02 -7.36214349e+00 1.44616239e+02 8.86495761e+00 1.20411852e+01 1.00113629e+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"
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                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.12019999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,13,19,14,11,9,10,12,8,5,3,4,6,7,2,1/E:(1,2)(3,4)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,16.1,17.1/rA:32OOOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s3;s4s9;s1s9;s1s2s10;s5s11;s2;s14;s14;s15;s16;s8s17s18;s9;s10;s11;s12;s13;s13;s3;s4;s5;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
