<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000037733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4238"
                        y3="-1.2581"
                        z3="0.4281"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.2673"
                        y3="-0.1712"
                        z3="2.0687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3617"
                        y3="0.1274"
                        z3="-1.7755"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5067"
                        y3="3.5345"
                        z3="-0.6376"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.3843"
                        y3="-1.2957"
                        z3="-0.7878"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.3105"
                        y3="1.7349"
                        z3="0.7817"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.9893"
                        y3="1.8848"
                        z3="-1.1550"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4747"
                        y3="0.1566"
                        z3="0.4867"/>
                  <atom elementType="C" id="a9" x3="0.6907" y3="0.6756" z3="1.3344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7654"
                        y3="0.5264"
                        z3="1.1884"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3226"
                        y3="0.6907"
                        z3="-0.9226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0148"
                        y3="0.3477"
                        z3="0.7035"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9611"
                        y3="2.4683"
                        z3="-0.3479"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6474"
                        y3="-0.8485"
                        z3="1.0183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5916"
                        y3="1.2446"
                        z3="-0.1869"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4502"
                        y3="-1.8707"
                        z3="-0.2462"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2477"
                        y3="-3.3674"
                        z3="-0.2170"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8766"
                        y3="-1.1527"
                        z3="0.4333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8206"
                        y3="0.9404"
                        z3="-0.7721"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4631"
                        y3="-0.2582"
                        z3="-0.4620"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.3632"
                        y3="-4.1093"
                        z3="-0.9325"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6572"
                        y3="0.2337"
                        z3="2.3400"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6179"
                        y3="1.7611"
                        z3="1.4865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1028"
                        y3="2.0800"
                        z3="1.3164"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8089"
                        y3="2.3407"
                        z3="-2.0451"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2007"
                        y3="-1.5530"
                        z3="1.7144"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1099"
                        y3="2.1880"
                        z3="-0.4283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2911"
                        y3="-3.5959"
                        z3="-0.6986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.2095"
                        y3="-3.6907"
                        z3="0.8285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3769"
                        y3="-2.0859"
                        z3="0.6747"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.2787"
                        y3="1.6380"
                        z3="-1.4670"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.4204"
                        y3="-0.4948"
                        z3="-0.9172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3335"
                        y3="-3.9011"
                        z3="-0.4697"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.1895"
                        y3="-5.1891"
                        z3="-0.8931"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.4228"
                        y3="-3.8100"
                        z3="-1.9841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/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-7994.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=000037733.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000037733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 10 11 13 16 10 13 24 11 13 25 9 10 11 12 22 23 14 15 18 26 19 27 17 21 28 29 20 30 20 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4168 1.3724 1.2302 1.23 1.2322 1.2233 1.3867 1.3914 1.0162 1.3872 1.3915 1.0162 1.5317 1.5149 1.5148 1.5029 1.0989 1.0985 1.3893 1.3892 1.3949 1.0865 1.3948 1.0864 1.5106 1.5188 1.0951 1.095 1.3949 1.086 1.3949 1.086 1.0861 1.095 1.0944 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 10 10 13 11 11 13 1 1 1 9 9 10 8 8 8 12 12 22 2 2 6 3 3 7 9 9 14 4 4 6 12 12 18 12 12 19 1 1 5 16 16 16 21 21 28 14 14 20 15 15 20 18 18 19 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 13 24 24 13 25 25 9 10 11 10 11 11 12 22 23 22 23 23 6 8 8 7 8 8 14 15 15 6 7 7 18 26 26 19 27 27 5 17 17 21 28 29 28 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">116.0501 126.7802 116.6215 116.356 126.829 116.5897 116.3529 109.5048 107.0677 108.0579 108.0096 108.6043 115.494 111.3506 110.3033 111.1634 108.86 109.3961 105.583 122.9331 122.7246 114.3171 123.0523 122.6496 114.275 119.5964 119.6031 120.8005 122.3955 122.3909 115.1657 119.6033 121.0821 119.3146 119.6005 121.2615 119.1331 125.3657 109.4211 125.2132 112.1121 108.3808 108.4006 109.4192 109.3415 109.1362 119.9907 120.0085 120.0007 120.0005 120.0036 119.9957 120.0045 119.9944 120.001 111.029 110.3917 111.0321 108.242 107.8003 108.2345</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 16 16 8 8 13 13 24 24 10 10 24 24 13 13 25 25 11 11 25 25 1 1 1 10 10 10 11 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 22 22 23 23 9 9 15 15 9 9 14 14 12 12 26 26 12 12 27 27 1 1 1 5 5 5 16 16 16 28 28 28 29 29 29 14 14 30 30 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 8 8 16 16 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">9 10 11 5 17 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 12 22 23 12 22 23 12 22 23 2 6 2 6 2 6 3 7 3 7 3 7 14 15 14 15 14 15 18 26 18 26 19 27 19 27 20 30 20 30 20 31 20 31 21 28 29 21 28 29 33 34 35 33 34 35 33 34 35 19 32 19 32 18 32 18 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">176.8538 59.9906 -65.0161 0.0033 179.9724 -167.6792 14.1047 6.426 -171.7901 179.5653 2.0287 5.4465 -172.0902 167.8245 -13.8829 -6.4519 171.8406 -179.6872 -2.1504 -5.3989 172.1379 63.741 -57.236 -174.0039 -179.9912 59.0318 -57.7361 -54.048 -175.025 68.207 32.1896 -149.5901 -85.6551 92.5652 152.5634 -29.2163 -32.7634 148.9363 85.9415 -92.3588 -152.5966 29.1031 -90.0206 90.0069 31.7976 -148.1749 146.7095 -33.263 -179.9713 -0.0034 0.0008 179.9687 179.983 0.795 0.0108 -179.1772 -0.011 179.9983 -179.9795 0.0298 -0.0122 -179.8363 179.1931 -0.631 179.2316 -59.8929 58.4399 -0.7993 120.0762 -121.591 -59.8696 -179.9158 60.0453 179.8567 59.8104 -60.2285 60.3766 -59.6697 -179.7086 0.0095 179.9731 -179.9998 -0.0362 0.0021 -179.9615 179.8263 -0.1373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10723 LenP2D= 34857.</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= 238 RedAO= T EigKep= 9.74D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 11 out of a maximum of 194</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="99">0.00211 0.00354 0.00518 0.00621 0.00793 0.01393 0.01632 0.01664 0.01734 0.01791 0.01841 0.01853 0.02155 0.02157 0.02157 0.02158 0.02172 0.02186 0.02197 0.02219 0.02334 0.03456 0.03489 0.03947 0.04311 0.05139 0.05271 0.05551 0.05632 0.05702 0.05706 0.07770 0.08304 0.09193 0.09615 0.13213 0.13243 0.15697 0.15741 0.15911 0.15974 0.15996 0.15999 0.16000 0.16004 0.16014 0.16023 0.16401 0.18690 0.21657 0.21962 0.21998 0.22142 0.22498 0.23350 0.23540 0.23821 0.24523 0.24825 0.24955 0.25010 0.25242 0.25603 0.28818 0.30246 0.30578 0.30883 0.31806 0.32921 0.33831 0.33963 0.34240 0.34251 0.34259 0.34271 0.34473 0.35222 0.35224 0.35270 0.35278 0.35287 0.42148 0.42397 0.42878 0.43898 0.44736 0.44925 0.44949 0.46237 0.46448 0.47121 0.47346 0.47485 0.47702 0.48225 0.85143 0.90445 0.91008 0.91828</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30682231D-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">0.00167639 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.77996 2.67064 2.36814 2.36282 2.37116 2.36260 2.65179 2.66177 1.93751 2.66260 2.65796 1.93779 2.97276 2.92751 2.91962 2.87076 2.08952 2.09028 2.68007 2.67856 2.66732 2.06971 2.66923 2.07452 2.85558 2.90796 2.09224 2.09196 2.67329 2.07074 2.67076 2.07044 2.07063 2.08474 2.08584 2.08458 1.99974 2.22463 2.04077 2.01340 2.22038 2.03515 2.01326 1.84466 1.91045 1.91110 1.86244 1.93789 1.99115 2.01495 1.82964 1.87462 1.93968 1.92197 1.87585 2.12383 2.14291 2.01108 2.11906 2.15893 2.00211 2.10927 2.09854 2.07512 2.13947 2.14446 1.99917 2.10257 2.08255 2.09802 2.10755 2.08815 2.08748 2.11821 1.93180 2.23318 1.96902 1.87535 1.87920 1.94375 1.94397 1.84655 2.09875 2.09126 2.09317 2.09384 2.09325 2.09609 2.08852 2.09747 2.09720 1.93940 1.92124 1.93838 1.89261 1.87781 1.89285 3.09956 1.09970 -1.09506 -0.02195 3.12018 -3.02076 0.22905 0.01496 -3.01842 3.11831 -0.00887 0.08117 -3.04601 2.89575 -0.32728 -0.05471 3.00545 -3.06399 0.06315 -0.11147 3.01566 1.15031 -0.98983 -2.98158 -3.10018 1.04287 -0.94888 -0.92053 -3.06067 1.23077 0.63642 -2.61470 -1.35197 1.68010 2.78444 -0.46668 -0.56848 2.65665 1.46185 -1.59620 -2.71615 0.50898 -1.37107 1.79487 0.70937 -2.40787 2.78603 -0.33122 -3.12260 0.02867 -0.00503 -3.13694 3.12227 -0.01383 0.00455 -3.13156 0.00219 -3.14128 3.13402 -0.00945 -0.00121 -3.14056 3.13490 -0.00446 3.13282 -1.00125 0.98070 -0.00819 2.14092 -2.16031 -1.05052 3.13573 1.03916 3.12209 1.02515 -1.07142 1.06521 -1.03173 -3.12830 0.00122 3.13976 -3.13849 0.00005 -0.00171 -3.14024 3.13764 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00000 -0.00003 0.00000 0.00002 0.00002 0.00017 0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00006 0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00008 -0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00009 0.00003 -0.00006 -0.00003 -0.00005 0.00004 0.00003 -0.00001 0.00012 0.00000 -0.00010 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00010 0.00004 0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00009 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00019 0.00016 0.00014 0.00028 0.00007 -0.00018 -0.00041 0.00002 -0.00021 0.00019 0.00006 -0.00001 -0.00014 0.00020 -0.00050 0.00030 -0.00040 0.00032 0.00044 0.00022 0.00034 0.00014 0.00013 0.00011 0.00020 0.00019 0.00018 0.00019 0.00018 0.00017 0.00010 0.00034 0.00000 0.00024 0.00007 0.00030 -0.00060 0.00011 -0.00057 0.00015 -0.00062 0.00010 0.00158 0.00168 0.00158 0.00168 0.00148 0.00158 0.00002 0.00005 -0.00008 -0.00005 -0.00004 -0.00004 0.00006 0.00005 0.00006 0.00005 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00009 -0.00018 -0.00024 -0.00013 -0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00002 -0.00011 -0.00010 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">-0.00003 -0.00012 0.00000 0.00003 0.00004 0.00027 0.00001 0.00000 0.00001 -0.00011 -0.00003 0.00001 -0.00031 0.00026 0.00030 0.00010 0.00002 -0.00007 0.00006 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00007 0.00006 -0.00002 0.00020 -0.00006 -0.00016 0.00013 0.00015 -0.00022 0.00005 0.00024 -0.00026 0.00006 -0.00005 -0.00004 0.00001 0.00007 -0.00002 -0.00001 -0.00005 0.00004 0.00009 0.00002 -0.00012 -0.00003 -0.00001 0.00004 0.00006 -0.00012 0.00006 0.00006 -0.00009 0.00003 -0.00009 0.00022 -0.00013 -0.00002 -0.00012 0.00003 0.00012 0.00016 -0.00018 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00010 0.00001 -0.00014 0.00008 0.00007 0.00010 0.00055 0.00033 0.00076 0.00011 0.00054 0.00072 0.00020 0.00065 0.00013 0.00049 0.00058 0.00055 0.00064 0.00093 0.00063 0.00025 -0.00005 -0.00094 -0.00103 -0.00026 -0.00035 0.00013 -0.00016 -0.00012 0.00021 -0.00008 -0.00004 0.00012 -0.00017 -0.00013 -0.00064 -0.00012 -0.00091 -0.00039 -0.00105 -0.00053 -0.00050 -0.00019 -0.00026 0.00004 -0.00014 0.00017 0.00059 0.00068 0.00099 0.00108 0.00095 0.00104 0.00026 0.00031 0.00017 0.00022 -0.00020 -0.00032 -0.00011 -0.00023 -0.00010 -0.00010 -0.00016 -0.00015 -0.00001 0.00000 0.00011 0.00013 -0.00103 -0.00098 -0.00124 -0.00057 -0.00052 -0.00078 -0.00022 -0.00026 -0.00029 -0.00013 -0.00017 -0.00020 -0.00008 -0.00012 -0.00015 -0.00002 -0.00002 -0.00003 -0.00002 0.00008 0.00008 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00005 -0.00014 0.00004 0.00003 0.00004 0.00023 0.00000 0.00002 0.00002 -0.00008 -0.00001 0.00001 -0.00035 0.00025 0.00029 0.00008 0.00003 -0.00002 0.00006 0.00000 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00008 0.00000 0.00004 -0.00003 0.00005 0.00007 -0.00003 0.00028 -0.00003 -0.00022 0.00010 0.00010 -0.00018 0.00008 0.00023 -0.00015 0.00006 -0.00016 -0.00006 0.00003 0.00003 0.00001 -0.00001 -0.00006 -0.00001 0.00015 -0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00010 0.00008 0.00004 -0.00009 0.00004 -0.00006 0.00018 -0.00013 -0.00004 -0.00012 0.00002 0.00008 0.00014 -0.00009 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00008 0.00001 -0.00013 0.00006 0.00006 0.00008 0.00074 0.00050 0.00090 0.00039 0.00061 0.00053 -0.00021 0.00068 -0.00007 0.00068 0.00064 0.00053 0.00050 0.00113 0.00013 0.00055 -0.00045 -0.00063 -0.00059 -0.00004 0.00000 0.00026 -0.00003 0.00000 0.00041 0.00011 0.00014 0.00031 0.00001 0.00004 -0.00054 0.00022 -0.00090 -0.00015 -0.00098 -0.00023 -0.00110 -0.00008 -0.00083 0.00019 -0.00076 0.00026 0.00217 0.00236 0.00257 0.00277 0.00243 0.00263 0.00028 0.00037 0.00009 0.00018 -0.00024 -0.00037 -0.00005 -0.00018 -0.00004 -0.00004 -0.00013 -0.00013 -0.00004 0.00001 0.00009 0.00014 -0.00099 -0.00100 -0.00116 -0.00075 -0.00076 -0.00092 -0.00029 -0.00032 -0.00035 -0.00016 -0.00019 -0.00022 -0.00019 -0.00022 -0.00024 -0.00004 -0.00003 -0.00004 -0.00003 0.00008 0.00007 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.78001 2.67051 2.36817 2.36285 2.37120 2.36283 2.65179 2.66179 1.93753 2.66252 2.65795 1.93780 2.97241 2.92775 2.91991 2.87085 2.08955 2.09026 2.68013 2.67856 2.66727 2.06968 2.66922 2.07451 2.85562 2.90796 2.09227 2.09197 2.67328 2.07074 2.67072 2.07044 2.07062 2.08472 2.08583 2.08456 1.99981 2.22463 2.04081 2.01337 2.22043 2.03522 2.01323 1.84494 1.91042 1.91088 1.86254 1.93799 1.99097 2.01503 1.82987 1.87447 1.93974 1.92181 1.87579 2.12386 2.14295 2.01109 2.11905 2.15887 2.00210 2.10942 2.09846 2.07505 2.13946 2.14445 1.99918 2.10259 2.08245 2.09810 2.10759 2.08806 2.08752 2.11815 1.93198 2.23305 1.96898 1.87523 1.87922 1.94384 1.94411 1.84645 2.09878 2.09122 2.09318 2.09385 2.09322 2.09611 2.08849 2.09749 2.09720 1.93932 1.92125 1.93826 1.89268 1.87787 1.89293 3.10030 1.10020 -1.09415 -0.02156 3.12079 -3.02022 0.22883 0.01563 -3.01850 3.11899 -0.00823 0.08171 -3.04551 2.89688 -0.32714 -0.05416 3.00500 -3.06461 0.06256 -0.11152 3.01566 1.15057 -0.98986 -2.98158 -3.09978 1.04298 -0.94874 -0.92022 -3.06066 1.23081 0.63588 -2.61448 -1.35287 1.67995 2.78346 -0.46690 -0.56958 2.65657 1.46102 -1.59601 -2.71691 0.50924 -1.36890 1.79723 0.71195 -2.40511 2.78846 -0.32859 -3.12232 0.02904 -0.00494 -3.13677 3.12203 -0.01420 0.00450 -3.13173 0.00215 -3.14133 3.13389 -0.00958 -0.00124 -3.14055 3.13499 -0.00432 3.13183 -1.00225 0.97955 -0.00894 2.14016 -2.16122 -1.05080 3.13541 1.03881 3.12193 1.02496 -1.07164 1.06502 -1.03195 -3.12855 0.00117 3.13972 -3.13853 0.00001 -0.00162 -3.14017 3.13768 -0.00087</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">0.000171 0.000018 0.008636 0.001676</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.788421e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 16 10 11 13 16 10 13 24 11 13 25 9 10 11 12 22 23 14 15 18 26 19 27 17 21 28 29 20 30 20 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4711 1.4132 1.2532 1.2503 1.2548 1.2502 1.4033 1.4085 1.0253 1.409 1.4065 1.0254 1.5731 1.5492 1.545 1.5191 1.1057 1.1061 1.4182 1.4174 1.4115 1.0952 1.4125 1.0978 1.5111 1.5388 1.1072 1.107 1.4146 1.0958 1.4133 1.0956 1.0957 1.1032 1.1038 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">8 10 10 13 11 11 13 1 1 1 9 9 10 8 8 8 12 12 22 2 2 6 3 3 7 9 9 14 4 4 6 12 12 18 12 12 19 1 1 5 16 16 16 21 21 28 14 14 20 15 15 20 18 18 19 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">16 13 24 24 13 25 25 9 10 11 10 11 11 12 22 23 22 23 23 6 8 8 7 8 8 14 15 15 6 7 7 18 26 26 19 27 27 5 17 17 21 28 29 28 29 29 20 30 30 20 31 31 19 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">114.5765 127.4617 116.9277 115.359 127.2183 116.6054 115.3514 105.691 109.4609 109.498 106.71 111.0329 114.0847 115.4483 104.8308 107.4076 111.1352 110.1207 107.4784 121.6862 122.7799 115.2265 121.4132 123.6973 114.7124 120.8525 120.2373 118.8958 122.5825 122.8683 114.5438 120.4687 119.3211 120.2079 120.7535 119.642 119.6037 121.3644 110.6838 127.9518 112.8167 107.4498 107.67 111.3689 111.3813 105.7993 120.2497 119.8202 119.93 119.9683 119.9343 120.0972 119.6634 120.176 120.1605 111.1196 110.079 111.0611 108.4388 107.5905 108.4523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">16 16 16 8 8 13 13 24 24 10 10 24 24 13 13 25 25 11 11 25 25 1 1 1 10 10 10 11 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 22 22 23 23 9 9 15 15 9 9 14 14 12 12 26 26 12 12 27 27 1 1 1 5 5 5 16 16 16 28 28 28 29 29 29 14 14 30 30 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 8 8 16 16 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">9 10 11 5 17 2 8 2 8 4 7 4 7 3 8 3 8 4 6 4 6 12 22 23 12 22 23 12 22 23 2 6 2 6 2 6 3 7 3 7 3 7 14 15 14 15 14 15 18 26 18 26 19 27 19 27 20 30 20 30 20 31 20 31 21 28 29 21 28 29 33 34 35 33 34 35 33 34 35 19 32 19 32 18 32 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">177.5918 63.0084 -62.7422 -1.2575 178.7734 -173.0768 13.1233 0.857 -172.9429 178.666 -0.5082 4.651 -174.5232 165.9143 -18.7515 -3.1347 172.1995 -175.5535 3.618 -6.387 172.7846 65.9078 -56.7131 -170.8318 -177.6273 59.7518 -54.3669 -52.7424 -175.3633 70.518 36.4641 -149.8113 -77.4622 96.2624 159.5368 -26.7386 -32.5716 152.2148 83.758 -91.4556 -155.6242 29.1623 -78.5566 102.8383 40.6442 -137.961 159.6279 -18.9772 -178.9117 1.6427 -0.2881 -179.7337 178.8927 -0.7926 0.2605 -179.4249 0.1255 -179.9823 179.5662 -0.5416 -0.0692 -179.9409 179.6163 -0.2554 179.4973 -57.3675 56.1901 -0.4692 122.6659 -123.7765 -60.1902 179.6642 59.5394 178.8824 58.7367 -61.388 61.0318 -59.1139 -179.2386 0.0698 179.8947 -179.8224 0.0026 -0.0978 -179.9228 179.7738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.4238"
                                 y3="-1.2581"
                                 z3="0.4281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.2673"
                                 y3="-0.1712"
                                 z3="2.0687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3617"
                                 y3="0.1274"
                                 z3="-1.7755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.5067"
                                 y3="3.5345"
                                 z3="-0.6376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.3843"
                                 y3="-1.2957"
                                 z3="-0.7878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.3105"
                                 y3="1.7349"
                                 z3="0.7817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.9893"
                                 y3="1.8848"
                                 z3="-1.1550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4747"
                                 y3="0.1566"
                                 z3="0.4867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.6907" y3="0.6756" z3="1.3344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7654"
                                 y3="0.5264"
                                 z3="1.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3226"
                                 y3="0.6907"
                                 z3="-0.9226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0148"
                                 y3="0.3477"
                                 z3="0.7035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9611"
                                 y3="2.4683"
                                 z3="-0.3479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6474"
                                 y3="-0.8485"
                                 z3="1.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5916"
                                 y3="1.2446"
                                 z3="-0.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4502"
                                 y3="-1.8707"
                                 z3="-0.2462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2477"
                                 y3="-3.3674"
                                 z3="-0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8766"
                                 y3="-1.1527"
                                 z3="0.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8206"
                                 y3="0.9404"
                                 z3="-0.7721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4631"
                                 y3="-0.2582"
                                 z3="-0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.3632"
                                 y3="-4.1093"
                                 z3="-0.9325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6572"
                                 y3="0.2337"
                                 z3="2.3400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6179"
                                 y3="1.7611"
                                 z3="1.4865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1028"
                                 y3="2.0800"
                                 z3="1.3164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.8089"
                                 y3="2.3407"
                                 z3="-2.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.2007"
                                 y3="-1.5530"
                                 z3="1.7144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.1099"
                                 y3="2.1880"
                                 z3="-0.4283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2911"
                                 y3="-3.5959"
                                 z3="-0.6986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.2095"
                                 y3="-3.6907"
                                 z3="0.8285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3769"
                                 y3="-2.0859"
                                 z3="0.6747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.2787"
                                 y3="1.6380"
                                 z3="-1.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4204"
                                 y3="-0.4948"
                                 z3="-0.9172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3335"
                                 y3="-3.9011"
                                 z3="-0.4697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.1895"
                                 y3="-5.1891"
                                 z3="-0.8931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.4228"
                                 y3="-3.8100"
                                 z3="-1.9841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.696556 0.000000 2.718910 4.666763 0.000000 5.333217 4.594952 4.596832 0.000000 2.307247 3.072097 3.246734 4.834085 0.000000 3.555660 2.300316 4.032863 2.300319 3.413695 0.000000 3.564241 4.031459 2.301885 2.300373 3.492340 2.349222 0.000000 1.416828 2.413212 2.412046 4.099181 2.716634 2.438897 2.438579 0.000000 2.408876 3.163231 3.174940 4.720748 4.224379 3.230293 3.237542 1.531703 0.000000 2.358471 1.230235 3.669940 3.596174 2.758342 1.386727 2.817642 1.514939 2.464955 0.000000 2.373279 3.670505 1.230045 3.597043 2.866106 2.818996 1.387218 1.514769 2.474076 2.562223 0.000000 2.932782 4.524313 2.987760 5.691942 4.927151 4.542979 3.852443 2.506219 1.502928 3.815360 2.867976 0.000000 4.105061 3.591751 3.593502 1.232229 3.813175 1.391385 1.391502 2.872264 3.616068 2.483846 2.484919 4.627112 0.000000 3.154105 5.071129 3.739268 6.965446 5.364698 5.595597 5.041800 3.322700 2.500295 4.625158 3.867445 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.65389"
                                 y3="-0.938448"
                                 z3="0.777767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.812622"
                                 y3="1.378463"
                                 z3="0.022772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.505106"
                                 y3="-1.965278"
                                 z3="-0.204021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.324004"
                                 y3="-3.464863"
                                 z3="-0.160436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.929401"
                                 y3="-1.201294"
                                 z3="0.233455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.089484"
                                 y3="1.118358"
                                 z3="-0.522306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.651226"
                                 y3="-0.174391"
                                 z3="-0.418964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.465986"
                                 y3="-4.22438"
                                 z3="-0.858288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.606303"
                                 y3="0.169536"
                                 z3="2.266748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.599902"
                                 y3="1.743299"
                                 z3="1.427659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.123376"
                                 y3="2.201596"
                                 z3="1.30435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.948411"
                                 y3="2.312416"
                                 z3="-2.172636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.092605"
                                 y3="-1.735804"
                                 z3="1.276501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.384688"
                                 y3="2.386387"
                                 z3="-0.055336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.344789"
                                 y3="-3.694613"
                                 z3="-0.623219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.23221"
                                 y3="-3.761494"
                                 z3="0.902143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.362032"
                                 y3="-2.204452"
                                 z3="0.318633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.643894"
                                 y3="1.919916"
                                 z3="-1.022848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.642042"
                                 y3="-0.379329"
                                 z3="-0.839562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.43697"
                                 y3="-4.007935"
                                 z3="-0.38144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.285696"
                                 y3="-5.312038"
                                 z3="-0.80516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.544014"
                                 y3="-3.934842"
                                 z3="-1.919858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.840708 0.000000 2.832866 4.800627 0.000000 5.493142 4.655123 4.646371 0.000000 2.323703 3.257218 3.229092 4.886189 0.000000 3.678986 2.320986 4.085017 2.337086 3.467122 0.000000 3.686843 4.099394 2.320574 2.338457 3.518980 2.368175 0.000000 1.471094 2.464246 2.468586 4.199188 2.689548 2.494414 2.488456 0.000000 2.427048 3.142161 3.280913 4.899148 4.229110 3.325135 3.342506 1.573117 0.000000 2.466289 1.253165 3.742276 3.652901 2.810368 1.403267 2.851148 1.549169 2.505203 0.000000 2.463404 3.748762 1.250348 3.656446 2.826079 2.849318 1.408988 1.544997 2.570276 2.596232 0.000000 3.030749 4.574984 3.200168 5.893826 5.017942 4.667133 4.009807 2.614623 1.519143 3.909769 3.049046 0.000000 4.244079 3.642854 3.631553 1.254763 3.848268 1.408548 1.406533 2.947873 3.759162 2.521426 2.522095 4.799914 0.000000 3.132670 5.167232 3.772237 7.124837 5.322684 5.712776 5.107156 3.369634 2.555184 4.721245 3.915476 1.418234 5.965170 0.000000 4.244785 5.649086 3.484976 5.933783 5.949231 5.233333 4.131637 3.571012 2.546690 4.807491 3.487568 1.417435 5.025834 2.441986 0.000000 1.413244 3.222432 3.179550 5.673630 1.250234 3.990146 4.015591 2.427084 3.742563 2.951594 2.947313 4.360456 4.507797 4.394944 5.465786 0.000000 2.406101 4.323519 4.251645 7.177568 2.484009 5.455867 5.468800 3.757345 4.817682 4.325433 4.304240 5.184566 6.018554 4.804856 6.372052 1.511110 0.000000 4.376305 6.571785 4.477178 8.182759 6.439561 6.986791 6.074067 4.652117 3.852167 6.073255 4.909033 2.456377 7.077269 1.411485 2.818994 5.505354 5.733861 0.000000 5.233790 6.959619 4.240665 7.170586 6.969208 6.602394 5.281967 4.802910 3.849561 6.142994 4.577514 2.460045 6.307259 2.825168 1.412495 6.396058 7.102304 2.444910 0.000000 5.290181 7.357145 4.685505 8.207045 7.186258 7.373183 6.152523 5.248656 4.362252 6.683727 5.191659 2.843279 7.228526 2.450571 2.446825 6.415131 6.826230 1.414642 1.413306 0.000000 3.782470 5.260683 5.188185 7.790187 2.909092 6.251505 6.279763 4.966994 6.205668 5.303338 5.290452 6.632664 6.750337 6.299774 7.748021 2.540649 1.538827 7.157648 8.463565 8.200618 0.000000 2.562653 2.820824 4.199133 5.597488 4.522616 3.708457 4.263410 2.141916 1.105727 2.653947 3.479372 2.177560 4.463117 2.763567 3.371168 3.888467 4.777674 4.129943 4.561977 4.867518 6.205748 0.000000 3.371943 3.387703 3.748229 4.323232 4.821773 3.028592 3.165996 2.177006 1.106127 2.647784 2.867530 2.165041 3.343094 3.439912 2.646307 4.565850 5.774809 4.602425 4.045998 4.847760 7.087906 1.783492 0.000000 4.503366 2.530459 5.097897 2.528038 4.123134 1.025287 3.281705 3.425246 4.142792 2.079301 3.869322 5.557854 2.066945 6.596512 6.128299 4.717713 6.123079 7.903678 7.519004 8.310208 6.811926 4.354996 3.753404 0.000000 4.509220 5.114789 2.524966 2.532159 4.180581 3.280933 1.025434 3.417760 4.176970 3.870775 2.081075 4.595389 2.065176 5.678871 4.453926 4.741732 6.129190 6.475220 5.434128 6.373029 6.838146 5.168869 3.960214 4.102704 0.000000 2.694406 4.747283 4.125160 7.398433 4.971368 5.712661 5.442045 3.327699 2.756044 4.534115 4.170936 2.175376 6.179948 1.095241 3.433500 3.897195 4.089945 2.178868 3.920393 3.443713 5.615255 2.611513 3.788822 6.535316 6.126370 0.000000 4.683601 5.646441 3.664463 5.216714 6.117551 4.838028 3.702872 3.693381 2.748892 4.701940 3.445748 2.180237 4.467001 3.438177 1.097788 5.838629 6.928389 3.916758 2.175382 3.439041 8.238690 3.670035 2.407965 5.676412 3.949428 4.341839 0.000000 2.616083 5.046800 4.036307 7.615615 3.167662 6.022814 5.667353 3.997719 4.864061 4.896292 4.372740 4.895507 6.432406 4.307120 6.010213 2.124302 1.107165 5.021875 6.545048 6.115051 2.198951 4.918143 5.888075 6.797157 6.232933 3.658792 6.689626 0.000000 2.610321 4.132904 4.985231 7.645539 3.175572 5.689952 6.048012 4.007629 4.841959 4.420447 4.884047 5.288725 6.459741 4.804875 6.599478 2.127078 1.107019 5.800344 7.359514 7.016228 2.198997 4.549206 5.825422 6.268710 6.813750 3.911260 7.196885 1.765989 0.000000 4.885498 7.199376 5.235442 9.142145 6.935880 7.836738 6.991930 5.419793 4.728756 6.819519 5.746698 3.446852 8.001142 2.175160 3.914779 5.895226 5.843727 1.095789 3.438391 2.179182 7.217139 4.851440 5.564918 8.741638 7.403332 2.507478 5.012540 5.026115 5.836130 0.000000 6.204544 7.817970 4.871833 7.477835 7.791317 7.217438 5.733620 5.646713 4.722785 6.927218 5.236029 3.449983 6.757615 3.920788 2.177166 7.319523 8.084269 3.439586 1.095631 2.179645 9.398396 5.494307 4.731812 8.113302 5.722756 5.016012 2.501537 7.521277 8.397178 4.346198 0.000000 6.288518 8.440086 5.548817 9.178972 8.133741 8.440429 7.111227 6.312494 5.457960 7.766209 6.170815 3.939006 8.236131 3.443461 3.440796 7.348529 7.649022 2.181773 2.180403 1.095728 8.973566 5.942144 5.921910 9.385632 7.242697 4.349282 4.344486 6.846902 7.856712 2.512153 2.513250 0.000000 4.116309 4.960247 5.699708 7.622276 2.890798 6.030879 6.407783 5.151620 6.462428 5.158008 5.583901 7.112965 6.652771 6.918387 8.260391 2.817094 2.192805 7.906880 9.107482 8.950775 1.103196 6.388444 7.255747 6.441933 7.024823 6.203833 8.653635 3.117404 2.563062 8.035365 10.042469 9.788009 0.000000 4.580951 6.142151 6.054835 8.882671 3.997330 7.295576 7.314125 5.879950 6.997455 6.277242 6.254331 7.305423 7.824759 6.784796 8.452285 3.488766 2.180040 7.523588 9.059411 8.640918 1.103779 6.917220 7.942917 7.848977 7.860701 6.024307 9.035512 2.533039 2.535528 7.423765 10.018371 9.337122 1.790434 0.000000 4.117027 5.746150 4.880069 7.586168 2.876362 6.343182 6.041414 5.139828 6.475913 5.569971 5.134165 6.820738 6.620403 6.578280 7.790929 2.811158 2.192002 7.349431 8.455252 8.256219 1.103110 6.655681 7.302833 6.956080 6.452757 6.045718 8.229610 2.564288 3.116821 7.463147 9.313906 8.990007 1.780293 1.790517 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3798548 0.2669647 0.1917968</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 10625 LenP2D= 34303.</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= 238 RedAO= T EigKep= 1.07D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35.</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">-1025.71828394146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.24107052720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477213414264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.08120486247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840134335269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.27008223744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188877374971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.27733095132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007248713878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28257724202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005246290701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28322637548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000649133463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28328826683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061891350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28329743952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009172689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28352924493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231805416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28352630340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002941530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353030776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004004359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353027200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353034442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353035117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353035144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353035143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.28353035148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1026.28353035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.022997672949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.911501523293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.105898006069e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 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">9.72462954e-01 -1.49494626e-01 3.77811455e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023156243 -0.017255598 0.012437918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013132474 -0.014696502 0.027655657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015439464 -0.011074238 -0.024481065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015236867 0.030428219 -0.008090251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026336656 0.029046087 -0.015647350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529470 0.001034049 0.008441935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007739754 0.003559182 -0.003531058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007032568 0.012658224 0.003233413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014779179 0.000732610 0.011448448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087267 0.013530028 -0.017591992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018097463 0.006003043 0.006388707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014799557 0.006114331 0.012330538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210412 -0.011726915 0.002053097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005192295 -0.012256939 0.004872838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008302617 0.009044670 -0.006561278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014395494 -0.044021909 0.005222756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730152 0.000972413 -0.001864988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004810334 -0.010221861 0.002633282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004324657 0.008750601 -0.007228072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011040053 -0.002710057 -0.005743120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005497578 -0.002157145 -0.003522561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006667275 -0.004551969 0.002168564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667343 0.004679117 -0.002911247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006368613 0.004238510 0.002144880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782114 0.004640936 -0.006514641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004644722 -0.002531577 0.003783346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361498 0.005878859 -0.000385689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008621097 -0.000309836 0.001832836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005694746 -0.000700104 0.006672267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188157 -0.005644398 0.001529370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844423 0.004166050 -0.004302153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005908017 -0.001373742 -0.002810879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005370731 0.000793320 0.001357911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062046 -0.006279863 0.000238326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366640 0.001242404 -0.005259743</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044021909</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010746900</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">-1026.30350327959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353509759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031817995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353445037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000647216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353529417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000843801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353530950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353532216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353532277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353532282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353532284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1026.30353532</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.021606830016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.825881062874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064051460336e+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=411476709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   939524096 MDV=   534873228</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534873228 LenY=   534816143</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=  28441 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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.829241 -18.785200 -18.784277 -18.782466 -18.781910 -14.080669 -14.079131 -10.078928 -10.052367 -10.049920 -10.047760 -10.021128 -9.940633 -9.927807 -9.926926 -9.914008 -9.912799 -9.912410 -9.911827 -9.910410 -9.896862 -1.040862 -1.018273 -0.996562 -0.991356 -0.955223 -0.907602 -0.871306 -0.791043 -0.763945 -0.723960 -0.696919 -0.680796 -0.648977 -0.629940 -0.623327 -0.618680 -0.566258 -0.553030 -0.548968 -0.531875 -0.511251 -0.479243 -0.474203 -0.463397 -0.454574 -0.438590 -0.428459 -0.421765 -0.415905 -0.414533 -0.406218 -0.399233 -0.395073 -0.391798 -0.380243 -0.372356 -0.365103 -0.359112 -0.355419 -0.350953 -0.341759 -0.328470 -0.325281 -0.315250 -0.310347 -0.305087 -0.288357 -0.277799 -0.273479 -0.270745 -0.261734 -0.251281 -0.234549 -0.231745 -0.226882 -0.107006 -0.072609 -0.061442 -0.046030 -0.043431 -0.017376 0.030942 0.044322 0.062484 0.077230 0.078259 0.086507 0.097951 0.101652 0.106620 0.121004 0.124550 0.125245 0.129731 0.135241 0.139290 0.143663 0.152683 0.153904 0.157378 0.160453 0.164231 0.171514 0.181402 0.183337 0.186053 0.197240 0.212027 0.218122 0.222409 0.243301 0.252012 0.257500 0.260258 0.263959 0.267337 0.277332 0.279923 0.282872 0.286089 0.295156 0.306884 0.315162 0.318698 0.321145 0.330856 0.343334 0.344829 0.355228 0.358304 0.370421 0.371178 0.381226 0.384694 0.391626 0.400250 0.401911 0.406418 0.420520 0.425365 0.430795 0.437967 0.438143 0.449207 0.452976 0.469943 0.482755 0.489288 0.499458 0.503380 0.519528 0.530846 0.538107 0.554148 0.568840 0.570286 0.577629 0.599032 0.609087 0.630419 0.640495 0.652275 0.660001 0.672363 0.690622 0.703825 0.705609 0.732957 0.739777 0.754693 0.765502 0.785154 0.797970 0.803271 0.832635 0.844227 0.854799 0.867874 0.879091 0.886086 0.888453 0.904346 0.911273 0.918205 0.924232 0.928403 0.956908 0.967192 0.978871 0.999624 1.018548 1.042561 1.047352 1.066957 1.078064 1.094687 1.097143 1.114203 1.132566 1.148427 1.163831 1.183215 1.197826 1.212515 1.277948 1.318892 1.331754 1.366637 1.406687 1.469356 1.505591 1.612606 1.686654 1.731348 1.755881 1.797084 22.279798 22.335618 22.387585 22.427023 22.464976 22.541276 22.549842 22.560936 22.578647 22.630196 22.638968 22.671931 22.677082 22.773922 31.427730 31.448897 41.497049 41.520609 41.536686 41.551528 41.557520</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.114415 29.116434 29.116644 29.116391 29.117421 22.043119 22.043115 15.959204 15.955863 15.956023 15.956632 15.957704 15.955248 15.956137 15.955266 15.954713 15.955739 15.956154 15.955867 15.954670 15.957553 2.372079 2.356196 2.565486 2.641122 2.822517 2.341838 2.208866 1.513122 1.634273 1.467780 1.663120 1.605502 1.945932 1.562678 1.834815 1.580202 1.575780 1.452865 1.456250 1.524422 1.823582 1.542958 1.283893 1.336843 1.406651 1.167296 1.840787 1.320071 1.626792 2.342512 1.817371 1.616533 2.372056 1.994997 1.203671 1.366805 1.343512 1.704534 1.688010 1.674068 1.554334 1.657309 1.037665 1.202406 1.495690 1.390056 2.442456 2.111899 2.256468 2.365090 2.292634 2.439667 2.337286 1.206896 1.361459 2.285660 2.153322 2.322479 1.505786 1.409644 2.379106 1.857706 1.972067 1.444019 1.412432 1.310113 1.301611 1.741718 1.597138 1.636815 2.033862 1.242871 2.222701 1.624133 1.909117 1.304126 1.656776 1.547478 1.905988 1.187406 1.191261 1.315182 1.455279 1.441394 1.359919 1.081439 1.746477 1.062082 1.944615 1.814569 1.838924 1.549513 1.486255 1.626974 1.367486 1.486305 1.261388 1.597482 1.693832 1.438438 1.259905 1.859094 1.841594 1.525303 2.082627 1.697838 1.652855 1.661279 1.766931 1.938473 1.578857 2.101320 2.274661 1.841748 1.958524 2.261450 2.425731 2.058793 2.311048 2.090730 2.144729 2.837982 2.770351 2.251716 2.268053 2.563639 2.148619 2.587570 2.983887 2.052222 2.214252 2.039493 2.226723 2.076307 2.059649 2.063828 2.320586 2.454830 2.732532 2.606119 2.401452 2.118838 1.886996 2.540941 2.679116 2.519609 2.365491 2.630399 2.616870 2.729961 2.377829 2.726403 2.760998 2.726229 2.671835 2.624181 2.766540 2.721125 2.951638 2.681756 2.910154 2.937078 2.847065 2.793277 2.906105 2.930121 2.927920 2.947076 2.872158 3.055835 2.845812 2.933370 2.963289 2.538736 2.720800 2.712096 2.784668 2.674279 2.897891 2.710028 2.660164 2.880304 2.837961 2.921720 2.886772 2.789043 3.082527 3.027555 3.758417 3.288782 3.253986 5.087667 5.240255 5.202361 5.268731 5.468967 57.405434 57.402199 57.405377 57.410124 57.399747 57.409559 57.405894 57.401922 57.389976 57.399816 57.380346 57.391988 57.392390 57.382263 80.073952 80.075839 105.846420 105.841426 105.840942 105.842650 105.842133</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.021606830016D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3907.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 18:19:02 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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.232459 -0.178519 -0.162544 -0.206214 -0.216687 -0.352841 -0.354933 0.160617 -0.716289 0.147987 0.154474 0.521802 0.163434 -0.385845 -0.380180 0.308152 -0.514103 -0.238881 -0.243043 -0.237723 -0.668758 0.281825 0.250971 0.368836 0.366715 0.246859 0.234011 0.253158 0.249272 0.231352 0.231710 0.234336 0.231298 0.220601 0.231608</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="71">-14.08067 -14.07913 -10.07893 -10.05237 -10.04992 -10.04776 -10.02113 -9.94063 -9.92781 -9.92693 -9.91401 -9.91280 -9.91241 -9.91183 -9.91041 -9.89686 -1.04086 -1.01827 -0.99656 -0.99136 -0.95522 -0.90760 -0.87131 -0.79104 -0.76394 -0.72396 -0.69692 -0.68080 -0.64898 -0.62994 -0.62333 -0.61868 -0.56626 -0.55303 -0.54897 -0.53187 -0.51125 -0.47924 -0.47420 -0.46340 -0.45457 -0.43859 -0.42846 -0.42176 -0.41590 -0.41453 -0.40622 -0.39923 -0.39507 -0.39180 -0.38024 -0.37236 -0.36510 -0.35911 -0.35542 -0.35095 -0.34176 -0.32847 -0.32528 -0.31525 -0.31035 -0.30509 -0.28836 -0.27780 -0.27348 -0.27074 -0.26173 -0.25128 -0.23455 -0.23175 -0.22688</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">1.13243 0.85918 0.94975 0.93497 1.18233 0.98997 1.23926 0.34934 0.20708 0.41941 1.13255 0.85910 0.97875 0.85976 1.16980 1.16657 1.03295 0.37635 0.36454 0.25499 1.13255 0.85908 0.97953 0.86634 1.03477 1.17838 1.15371 0.31751 0.36473 0.29426 1.13255 0.85915 0.97866 0.85104 1.11430 1.02729 1.23167 0.35777 0.25750 0.40881 1.13254 0.85912 0.97550 0.87265 1.09079 1.23485 1.04967 0.30307 0.36237 0.35736 1.15917 0.83106 0.83210 0.71746 1.07522 1.02941 1.02326 0.32414 0.17120 0.20080 1.15918 0.83105 0.83144 0.72348 1.06928 1.02900 1.02730 0.28374 0.17049 0.24889 1.17443 0.81383 0.74201 0.54237 0.91011 0.71898 0.89862 0.05006 0.00874 0.00418 1.17426 0.81401 0.72220 0.73396 0.84248 0.93619 0.89692 0.06319 0.27912 0.19928 1.17454 0.81394 0.79202 0.24851 0.83777 0.80892 0.83026 0.13570 0.10067 0.08401 1.17453 0.81397 0.79223 0.24904 0.77020 0.81150 0.89717 0.11148 0.08366 0.10798 1.17438 0.81395 0.75430 0.39212 0.86132 0.91460 0.80986 -0.07025 -0.24324 0.08315 1.17446 0.81445 0.79676 0.12401 0.81885 0.84895 0.83455 0.14801 0.08333 0.18256 1.17440 0.81401 0.75457 0.55669 0.89582 0.91345 0.79997 0.08116 0.13911 0.23228 1.17440 0.81403 0.75252 0.55881 0.89448 0.91880 0.79731 0.09499 0.20073 0.20059 1.17471 0.81386 0.81640 0.24253 0.76941 0.92423 0.72288 0.07581 0.00023 0.11681 1.17422 0.81422 0.72496 0.65655 0.92327 0.83544 0.93484 0.15220 0.10396 0.18421 1.17442 0.81414 0.75566 0.52390 0.88897 0.92428 0.79095 0.04570 0.13252 0.17846 1.17442 0.81414 0.75588 0.52118 0.89094 0.91728 0.79614 0.07204 0.06439 0.21977 1.17443 0.81416 0.75621 0.53683 0.90658 0.90069 0.79290 0.15853 -0.00769 0.20228 1.17423 0.81442 0.72468 0.68592 0.88601 0.90742 0.91829 0.15252 0.19237 0.20395 0.50583 0.21629 0.51173 0.25476 0.47986 0.14999 0.47984 0.15195 0.51484 0.24010 0.51658 0.25876 0.50444 0.24106 0.50491 0.24400 0.51600 0.25841 0.51594 0.25737 0.51570 0.25460 0.50878 0.25921 0.51025 0.27016 0.50867 0.25779</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.263720 -0.195349 -0.180875 -0.218726 -0.237917 -0.363830 -0.373840 0.136687 -0.661629 0.173667 0.188227 0.509809 0.174066 -0.361470 -0.406651 0.343140 -0.503872 -0.228987 -0.226184 -0.234905 -0.659808 0.277877 0.233515 0.370153 0.368206 0.245058 0.224656 0.254507 0.251083 0.225587 0.226697 0.229703 0.232001 0.219584 0.233540</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">9.22471116e-01 -4.27201946e-01 3.01667442e-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">2.3447 -1.0858 0.7668</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6953</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.3632 -112.2507 -127.9838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8152 -2.7338 1.2559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1639 8.9485 -6.7846 4.8152 -2.7338 1.2559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.6641 -77.5810 -8.9766 29.4179 -12.6738 -8.8258 1.1252 20.7916 10.5420 -23.1796</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4038.5678 -2828.5672 -853.3097 -90.6167 -207.8957 160.3134 43.5827 38.4137 -29.6873 -1190.0969 -903.8107 -567.6554 25.1876 -69.9545 -39.7863</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">-1026.3035353</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.899E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.042E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6088389,6.6530006,-5.0441617,3.57996,-2.0324845,0.9337188</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9224711 -0.4272019 0.3016674</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.43967238"
                        y3="-1.31435461"
                        z3="0.4581031">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000036129 0.000006889 -0.000040966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032015 -0.000030950 -0.000030265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041785 0.000012229 -0.000000585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003030 0.000023238 0.000001230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000120912 0.000091872 -0.000079472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025344 0.000003688 -0.000025135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013912 -0.000041726 0.000004025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000120271 -0.000007725 0.000076946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000048827 -0.000016422 -0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000031983 0.000078415 0.000093663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000116382 0.000012368 -0.000055650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035810 0.000011412 0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019131 -0.000027534 0.000015878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000043149 -0.000022909 -0.000015744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031294 -0.000005241 -0.000003065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000197792 -0.000115133 0.000075144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000079612 0.000011078 -0.000022771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012942 0.000008792 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008350 -0.000010776 0.000006514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000017 0.000004695 -0.000002176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014511 -0.000017248 -0.000006868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007884 0.000010421 0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007344 -0.000010173 -0.000007230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002690 -0.000000590 -0.000002082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006008 -0.000000935 0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008593 0.000005972 -0.000006989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005644 -0.000003870 0.000000174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016703 0.000006278 0.000006445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000025603 -0.000005545 0.000004827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003956 0.000001939 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003047 0.000000768 0.000001922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002796 0.000004294 0.000001737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009912 0.000002744 -0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000785 0.000011665 -0.000002110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007695 0.000008021 0.000008577</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21073975"
                        y3="0.02913918"
                        z3="2.22670905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.21828176"
                        y3="0.08818659"
                        z3="-1.91362731"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.64681618"
                        y3="3.56322623"
                        z3="-0.77166394"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.43658281"
                        y3="-1.31826092"
                        z3="-0.73014325"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.35131602"
                        y3="1.8152791"
                        z3="0.75127131"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.08519622"
                        y3="1.88924834"
                        z3="-1.24865867"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51580845"
                        y3="0.15468307"
                        z3="0.44234479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.71929993"
                        y3="0.65371524"
                        z3="1.27910663"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.78445031"
                        y3="0.61394748"
                        z3="1.20362563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.43815515"
                        y3="0.65946775"
                        z3="-1.01579729"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08074301"
                        y3="0.35474102"
                        z3="0.67505239"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.06381341"
                        y3="2.50127208"
                        z3="-0.44487412"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.65389018"
                        y3="-0.93844843"
                        z3="0.77776707"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8126216"
                        y3="1.37846348"
                        z3="0.02277241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.50510603"
                        y3="-1.96527825"
                        z3="-0.20402096"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3240038"
                        y3="-3.4648634"
                        z3="-0.16043604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.92940068"
                        y3="-1.20129356"
                        z3="0.23345485"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.08948405"
                        y3="1.11835845"
                        z3="-0.52230616"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.6512258"
                        y3="-0.1743906"
                        z3="-0.41896442"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.46598631"
                        y3="-4.22438003"
                        z3="-0.85828822"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.60630349"
                        y3="0.16953574"
                        z3="2.26674777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5999018"
                        y3="1.74329913"
                        z3="1.42765868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12337588"
                        y3="2.20159596"
                        z3="1.30434953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.94841111"
                        y3="2.31241568"
                        z3="-2.17263641"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.09260471"
                        y3="-1.73580448"
                        z3="1.27650088"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.38468761"
                        y3="2.38638703"
                        z3="-0.05533609"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.34478938"
                        y3="-3.69461311"
                        z3="-0.62321895"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.23220979"
                        y3="-3.76149387"
                        z3="0.90214307"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3620324"
                        y3="-2.20445247"
                        z3="0.31863271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.64389355"
                        y3="1.91991633"
                        z3="-1.02284823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.64204235"
                        y3="-0.37932918"
                        z3="-0.83956174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.43696973"
                        y3="-4.00793489"
                        z3="-0.38143999"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.28569621"
                        y3="-5.3120381"
                        z3="-0.8051597"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.54401401"
                        y3="-3.93484198"
                        z3="-1.91985839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000037733</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14N2O5)]</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="-0.43967"
                        y3="-1.31436"
                        z3="0.4581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21074"
                        y3="0.02914"
                        z3="2.22671"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.21828"
                        y3="0.08819"
                        z3="-1.91363"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.64682"
                        y3="3.56323"
                        z3="-0.77166"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.43658"
                        y3="-1.31826"
                        z3="-0.73014"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.35132"
                        y3="1.81528"
                        z3="0.75127"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.0852"
                        y3="1.88925"
                        z3="-1.24866"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.51581"
                        y3="0.15468"
                        z3="0.44235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7193"
                        y3="0.65372"
                        z3="1.27911"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.78445"
                        y3="0.61395"
                        z3="1.20363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.43816"
                        y3="0.65947"
                        z3="-1.0158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08074"
                        y3="0.35474"
                        z3="0.67505"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.06381"
                        y3="2.50127"
                        z3="-0.44487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.65389"
                        y3="-0.93845"
                        z3="0.77777"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81262"
                        y3="1.37846"
                        z3="0.02277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.50511"
                        y3="-1.96528"
                        z3="-0.20402"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3240"
                        y3="-3.46486"
                        z3="-0.16044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9294"
                        y3="-1.20129"
                        z3="0.23346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.08948"
                        y3="1.11836"
                        z3="-0.52231"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.65123"
                        y3="-0.17439"
                        z3="-0.41896"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.46599"
                        y3="-4.22438"
                        z3="-0.85829"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6063"
                        y3="0.16954"
                        z3="2.26675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5999"
                        y3="1.7433"
                        z3="1.42766"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12338"
                        y3="2.2016"
                        z3="1.30435"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.94841"
                        y3="2.31242"
                        z3="-2.17264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0926"
                        y3="-1.7358"
                        z3="1.2765"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.38469"
                        y3="2.38639"
                        z3="-0.05534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.34479"
                        y3="-3.69461"
                        z3="-0.62322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.23221"
                        y3="-3.76149"
                        z3="0.90214"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.36203"
                        y3="-2.20445"
                        z3="0.31863"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.64389"
                        y3="1.91992"
                        z3="-1.02285"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.64204"
                        y3="-0.37933"
                        z3="-0.83956"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.43697"
                        y3="-4.00793"
                        z3="-0.38144"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.2857"
                        y3="-5.31204"
                        z3="-0.80516"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.54401"
                        y3="-3.93484"
                        z3="-1.91986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.1601999999998</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/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/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-8700.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=000037733-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000037733</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000206 0.000052 0.138858 0.029216</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.481198e-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">1713.9192777308</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.439672"
                                 y3="-1.314355"
                                 z3="0.458103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.21074"
                                 y3="0.029139"
                                 z3="2.226709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.218282"
                                 y3="0.088187"
                                 z3="-1.913627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.646816"
                                 y3="3.563226"
                                 z3="-0.771664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.436583"
                                 y3="-1.318261"
                                 z3="-0.730143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.351316"
                                 y3="1.815279"
                                 z3="0.751271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.085196"
                                 y3="1.889248"
                                 z3="-1.248659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.515808"
                                 y3="0.154683"
                                 z3="0.442345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7193"
                                 y3="0.653715"
                                 z3="1.279107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.78445"
                                 y3="0.613947"
                                 z3="1.203626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.438155"
                                 y3="0.659468"
                                 z3="-1.015797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.080743"
                                 y3="0.354741"
                                 z3="0.675052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.063813"
                                 y3="2.501272"
                                 z3="-0.444874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.65389"
                                 y3="-0.938448"
                                 z3="0.777767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.812622"
                                 y3="1.378463"
                                 z3="0.022772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.505106"
                                 y3="-1.965278"
                                 z3="-0.204021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.324004"
                                 y3="-3.464863"
                                 z3="-0.160436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.929401"
                                 y3="-1.201294"
                                 z3="0.233455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.089484"
                                 y3="1.118358"
                                 z3="-0.522306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.651226"
                                 y3="-0.174391"
                                 z3="-0.418964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.465986"
                                 y3="-4.22438"
                                 z3="-0.858288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.606303"
                                 y3="0.169536"
                                 z3="2.266748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.599902"
                                 y3="1.743299"
                                 z3="1.427659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.123376"
                                 y3="2.201596"
                                 z3="1.30435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.948411"
                                 y3="2.312416"
                                 z3="-2.172636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.092605"
                                 y3="-1.735804"
                                 z3="1.276501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.384688"
                                 y3="2.386387"
                                 z3="-0.055336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.344789"
                                 y3="-3.694613"
                                 z3="-0.623219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.23221"
                                 y3="-3.761494"
                                 z3="0.902143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.362032"
                                 y3="-2.204452"
                                 z3="0.318633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.643894"
                                 y3="1.919916"
                                 z3="-1.022848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.642042"
                                 y3="-0.379329"
                                 z3="-0.839562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.43697"
                                 y3="-4.007935"
                                 z3="-0.38144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.285696"
                                 y3="-5.312038"
                                 z3="-0.80516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.544014"
                                 y3="-3.934842"
                                 z3="-1.919858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.840709 0.000000 2.832866 4.800627 0.000000 5.493142 4.655123 4.646371 0.000000 2.323703 3.257217 3.229093 4.886188 0.000000 3.678986 2.320986 4.085017 2.337086 3.467121 0.000000 3.686843 4.099395 2.320573 2.338458 3.518980 2.368175 0.000000 1.471094 2.464246 2.468585 4.199188 2.689548 2.494415 2.488456 0.000000 2.427048 3.142162 3.280913 4.899148 4.229110 3.325135 3.342506 1.573116 0.000000 2.466289 1.253165 3.742275 3.652902 2.810368 1.403268 2.851149 1.549169 2.505203 0.000000 2.463404 3.748762 1.250348 3.656446 2.826079 2.849318 1.408987 1.544997 2.570276 2.596232 0.000000 3.030749 4.574984 3.200167 5.893825 5.017942 4.667133 4.009806 2.614623 1.519143 3.909769 3.049045 0.000000 4.244080 3.642854 3.631552 1.254763 3.848268 1.408548 1.406533 2.947873 3.759162 2.521426 2.522094 4.799914 0.000000 3.132669 5.167232 3.772236 7.124836 5.322684 5.712775 5.107155 3.369633 2.555184 4.721244 3.915476 1.418233 5.965169 0.000000 4.244785 5.649087 3.484975 5.933783 5.949231 5.233333 4.131637 3.571012 2.546691 4.807491 3.487568 1.417435 5.025834 2.441985 0.000000 1.413244 3.222432 3.179550 5.673630 1.250234 3.990146 4.015590 2.427083 3.742563 2.951594 2.947313 4.360455 4.507797 4.394944 5.465786 0.000000 2.406100 4.323518 4.251645 7.177567 2.484009 5.455866 5.468799 3.757345 4.817682 4.325433 4.304239 5.184565 6.018554 4.804856 6.372052 1.511110 0.000000 4.376305 6.571785 4.477178 8.182759 6.439562 6.986791 6.074067 4.652117 3.852168 6.073255 4.909034 2.456377 7.077269 1.411486 2.818994 5.505354 5.733861 0.000000 5.233789 6.959620 4.240664 7.170586 6.969208 6.602394 5.281967 4.802909 3.849561 6.142994 4.577513 2.460044 6.307259 2.825167 1.412495 6.396058 7.102304 2.444910 0.000000 5.290180 7.357145 4.685505 8.207045 7.186258 7.373183 6.152523 5.248655 4.362252 6.683727 5.191660 2.843279 7.228526 2.450571 2.446825 6.415131 6.826230 1.414642 1.413306 0.000000 3.782470 5.260683 5.188186 7.790187 2.909091 6.251505 6.279763 4.966994 6.205668 5.303338 5.290452 6.632664 6.750337 6.299774 7.748020 2.540649 1.538826 7.157648 8.463564 8.200617 0.000000 2.562653 2.820824 4.199132 5.597487 4.522615 3.708457 4.263410 2.141915 1.105727 2.653946 3.479372 2.177561 4.463116 2.763568 3.371168 3.888467 4.777673 4.129944 4.561977 4.867519 6.205748 0.000000 3.371943 3.387703 3.748229 4.323232 4.821774 3.028592 3.165997 2.177006 1.106127 2.647784 2.867530 2.165041 3.343094 3.439912 2.646307 4.565850 5.774808 4.602425 4.045998 4.847760 7.087906 1.783491 0.000000 4.503367 2.530458 5.097897 2.528039 4.123135 1.025287 3.281706 3.425247 4.142793 2.079302 3.869322 5.557854 2.066946 6.596512 6.128300 4.717713 6.123079 7.903679 7.519004 8.310208 6.811926 4.354995 3.753404 0.000000 4.509221 5.114789 2.524966 2.532159 4.180581 3.280933 1.025434 3.417760 4.176970 3.870776 2.081075 4.595388 2.065175 5.678870 4.453926 4.741732 6.129190 6.475221 5.434128 6.373030 6.838146 5.168868 3.960214 4.102705 0.000000 2.694406 4.747283 4.125160 7.398433 4.971369 5.712661 5.442045 3.327698 2.756043 4.534115 4.170936 2.175376 6.179948 1.095241 3.433500 3.897195 4.089945 2.178868 3.920392 3.443712 5.615255 2.611514 3.788822 6.535316 6.126370 0.000000 4.683601 5.646442 3.664462 5.216714 6.117551 4.838028 3.702872 3.693381 2.748892 4.701940 3.445748 2.180237 4.467001 3.438177 1.097788 5.838629 6.928389 3.916758 2.175382 3.439041 8.238690 3.670035 2.407965 5.676413 3.949428 4.341838 0.000000 2.616083 5.046800 4.036307 7.615615 3.167662 6.022814 5.667352 3.997719 4.864061 4.896292 4.372740 4.895506 6.432406 4.307120 6.010212 2.124303 1.107165 5.021875 6.545048 6.115051 2.198951 4.918143 5.888075 6.797157 6.232933 3.658792 6.689626 0.000000 2.610321 4.132904 4.985231 7.645539 3.175572 5.689952 6.048012 4.007629 4.841959 4.420446 4.884048 5.288726 6.459741 4.804876 6.599479 2.127078 1.107019 5.800344 7.359513 7.016228 2.198996 4.549206 5.825423 6.268710 6.813750 3.911260 7.196885 1.765989 0.000000 4.885498 7.199376 5.235441 9.142145 6.935880 7.836737 6.991929 5.419792 4.728755 6.819518 5.746698 3.446851 8.001141 2.175160 3.914778 5.895225 5.843727 1.095788 3.438390 2.179181 7.217138 4.851440 5.564917 8.741638 7.403332 2.507477 5.012539 5.026115 5.836129 0.000000 6.204544 7.817971 4.871833 7.477835 7.791317 7.217438 5.733620 5.646713 4.722785 6.927218 5.236029 3.449983 6.757615 3.920788 2.177166 7.319523 8.084269 3.439586 1.095631 2.179645 9.398396 5.494307 4.731812 8.113302 5.722757 5.016011 2.501537 7.521276 8.397179 4.346197 0.000000 6.288518 8.440086 5.548816 9.178971 8.133741 8.440428 7.111226 6.312493 5.457960 7.766209 6.170815 3.939006 8.236130 3.443460 3.440795 7.348529 7.649021 2.181772 2.180402 1.095727 8.973566 5.942145 5.921910 9.385632 7.242696 4.349282 4.344485 6.846901 7.856712 2.512154 2.513249 0.000000 4.116309 4.960247 5.699709 7.622276 2.890798 6.030879 6.407783 5.151621 6.462428 5.158008 5.583901 7.112965 6.652771 6.918388 8.260392 2.817095 2.192805 7.906880 9.107482 8.950776 1.103196 6.388444 7.255747 6.441933 7.024824 6.203833 8.653635 3.117405 2.563062 8.035365 10.042469 9.788009 0.000000 4.580950 6.142151 6.054836 8.882671 3.997330 7.295576 7.314124 5.879950 6.997455 6.277242 6.254331 7.305423 7.824759 6.784796 8.452285 3.488766 2.180040 7.523587 9.059411 8.640917 1.103779 6.917220 7.942917 7.848977 7.860701 6.024308 9.035512 2.533039 2.535528 7.423765 10.018371 9.337121 1.790434 0.000000 4.117026 5.746150 4.880070 7.586168 2.876362 6.343182 6.041414 5.139829 6.475913 5.569970 5.134165 6.820737 6.620403 6.578280 7.790929 2.811158 2.192001 7.349431 8.455251 8.256219 1.103110 6.655681 7.302833 6.956080 6.452757 6.045719 8.229610 2.564288 3.116820 7.463147 9.313906 8.990007 1.780293 1.790516 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14N2O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.445261"
                                 y3="1.237703"
                                 z3="0.48383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.108393"
                                 y3="-0.231518"
                                 z3="2.257247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.304774"
                                 y3="-0.112293"
                                 z3="-1.891058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.297048"
                                 y3="-3.786461"
                                 z3="-0.742247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.44113"
                                 y3="1.097401"
                                 z3="-0.697872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.1240"
                                 y3="-2.022432"
                                 z3="0.780981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.862488"
                                 y3="-2.003439"
                                 z3="-1.223135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.414746"
                                 y3="-0.232981"
                                 z3="0.467255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.856059"
                                 y3="-0.641562"
                                 z3="1.299608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.644222"
                                 y3="-0.783384"
                                 z3="1.23235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.305538"
                                 y3="-0.730099"
                                 z3="-0.991499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.190233"
                                 y3="-0.244376"
                                 z3="0.691319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.791489"
                                 y3="-2.685193"
                                 z3="-0.416596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.668456"
                                 y3="1.086913"
                                 z3="0.793096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.992237"
                                 y3="-1.212025"
                                 z3="0.035904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.557272"
                                 y3="1.809991"
                                 z3="-0.174331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.48522"
                                 y3="3.318738"
                                 z3="-0.130251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.919743"
                                 y3="1.441807"
                                 z3="0.244804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.245067"
                                 y3="-0.859767"
                                 z3="-0.51316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.711949"
                                 y3="0.470256"
                                 z3="-0.410719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.681569"
                                 y3="3.993802"
                                 z3="-0.823811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.711533"
                                 y3="-0.16733"
                                 z3="2.287965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.816461"
                                 y3="-1.737007"
                                 z3="1.44776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.864182"
                                 y3="-2.463976"
                                 z3="1.336303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.69845"
                                 y3="-2.415127"
                                 z3="-2.147861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.052498"
                                 y3="1.841235"
                                 z3="1.294242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.638245"
                                 y3="-2.248284"
                                 z3="-0.041534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.526778"
                                 y3="3.619102"
                                 z3="-0.596069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.411649"
                                 y3="3.620727"
                                 z3="0.932237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.278788"
                                 y3="2.473649"
                                 z3="0.329293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.854467"
                                 y3="-1.618777"
                                 z3="-1.016096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6839"
                                 y3="0.746693"
                                 z3="-0.834408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.632719"
                                 y3="3.707298"
                                 z3="-0.343945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.580431"
                                 y3="5.091643"
                                 z3="-0.770484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.741921"
                                 y3="3.699886"
                                 z3="-1.88533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.1601999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O5/c1-2-10(17)21-14(8-9-6-4-3-5-7-9)11(18)15-13(20)16-12(14)19/h3-7,15-16H,2,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,20,18,19,14,15,9,12,16,10,11,13,8,6,7,5,2,3,4,1/E:(4,5)(6,7)(11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:35OO1O1O1O1NNCCC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s6s8;s3s7s8;s9;s4s6s7;s12;s12;s1s5;s16;s14;s15;s18s19;s17;s9;s9;s6;s7;s14;s15;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3798549 0.2669647 0.1917968</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= 11935 NPrTT= 61908 LenC2= 10625 LenP2D= 34303.</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= 238 RedAO= T EigKep= 1.07D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35.</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">-1025.73898789752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.11247112467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.626516772856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.90760622788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.795135103214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.29304274037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.385436512490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.29512780749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002085067119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30251157665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007383769158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30337872430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000867147650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30351106282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132338517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353818991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027127094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30354488722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006697304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353439831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010488908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353400989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000388419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353480272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000792834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353487250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353493328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353493973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353493992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353493996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1026.30353493994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1026.30353494</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.021606906335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.825881283550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064051564545e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295768.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.48D+02 8.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.40D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.81D-01 6.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.50D-04 2.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.13D-07 3.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D-11 3.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.21D-15 4.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 525 with 108 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 176.57 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">197.001 -18.244 199.977 21.296 12.277 132.723</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.619 -60.359 390.907 58.257 46.135 266.844</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">PT3253.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 18:32:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.82924 -18.78520 -18.78429 -18.78246 -18.78191 -14.08067 -14.07913 -10.07893 -10.05237 -10.04991 -10.04776 -10.02113 -9.94063 -9.92780 -9.92693 -9.91400 -9.91280 -9.91241 -9.91182 -9.91041 -9.89686 -1.04086 -1.01827 -0.99656 -0.99136 -0.95522 -0.90760 -0.87131 -0.79104 -0.76394 -0.72396 -0.69692 -0.68080 -0.64898 -0.62994 -0.62333 -0.61868 -0.56626 -0.55303 -0.54897 -0.53187 -0.51125 -0.47924 -0.47420 -0.46339 -0.45457 -0.43859 -0.42846 -0.42177 -0.41590 -0.41453 -0.40622 -0.39924 -0.39507 -0.39180 -0.38024 -0.37236 -0.36510 -0.35911 -0.35542 -0.35095 -0.34176 -0.32847 -0.32527 -0.31525 -0.31035 -0.30508 -0.28836 -0.27780 -0.27348 -0.27074 -0.26174 -0.25128 -0.23455 -0.23175 -0.22689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.10701 -0.07261 -0.06144 -0.04603 -0.04343 -0.01737 0.03094 0.04432 0.06248 0.07723 0.07826 0.08653 0.09796 0.10165 0.10662 0.12101 0.12455 0.12525 0.12973 0.13524 0.13930 0.14367 0.15268 0.15391 0.15738 0.16046 0.16424 0.17152 0.18141 0.18334 0.18606 0.19725 0.21204 0.21813 0.22242 0.24330 0.25203 0.25751 0.26027 0.26396 0.26734 0.27738 0.27993 0.28288 0.28610 0.29517 0.30690 0.31517 0.31870 0.32114 0.33087 0.34333 0.34485 0.35522 0.35831 0.37043 0.37119 0.38122 0.38470 0.39176 0.40027 0.40191 0.40644 0.42052 0.42537 0.43079 0.43796 0.43813 0.44920 0.45298 0.46994 0.48276 0.48929 0.49946 0.50337 0.51950 0.53085 0.53811 0.55416 0.56884 0.57029 0.57763 0.59902 0.60907 0.63042 0.64048 0.65226 0.65997 0.67235 0.69061 0.70381 0.70558 0.73296 0.73977 0.75470 0.76549 0.78517 0.79796 0.80327 0.83265 0.84423 0.85480 0.86787 0.87909 0.88608 0.88845 0.90435 0.91128 0.91821 0.92424 0.92841 0.95693 0.96717 0.97888 0.99962 1.01856 1.04256 1.04735 1.06696 1.07806 1.09470 1.09717 1.11422 1.13259 1.14843 1.16385 1.18320 1.19783 1.21252 1.27796 1.31889 1.33175 1.36664 1.40666 1.46937 1.50560 1.61261 1.68666 1.73137 1.75589 1.79708 22.27980 22.33562 22.38759 22.42703 22.46498 22.54128 22.54985 22.56094 22.57865 22.63020 22.63897 22.67194 22.67709 22.77393 31.42773 31.44890 41.49705 41.52061 41.53668 41.55153 41.55752</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.263683 -0.195320 -0.180904 -0.218738 -0.237926 -0.363804 -0.373775 0.136577 -0.661474 0.173614 0.188308 0.509679 0.174014 -0.361428 -0.406561 0.343141 -0.503863 -0.228946 -0.226239 -0.234891 -0.659798 0.277878 0.233485 0.370145 0.368197 0.245053 0.224588 0.254501 0.251084 0.225573 0.226709 0.229695 0.231994 0.219583 0.233535</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.263683 -0.195320 -0.180904 -0.218738 -0.237926 0.006341 -0.005579 0.136577 -0.150111 0.173614 0.188308 0.509679 0.174014 -0.116376 -0.181974 0.343141 0.001721 -0.003374 0.000470 -0.005196 0.025313</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.90130111e-01 4.92807900e-01 2.98933010e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97000735e+02 -1.82439317e+01 1.99976601e+02 2.12957747e+01 1.22773531e+01 1.32722792e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0119 -3.4828 0.0005 0.0007 0.0007 6.3095 15.2835 19.8707 35.8514</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">15.1347 19.4863 35.8173 50.7207 54.0032 65.2896 97.8183 113.0583 147.7808 151.2743 160.9304 186.4478 188.2333 214.7728 225.2486 307.5745 313.7179 342.2185 362.1906 364.6152 402.7915 409.4419 475.3027 487.6673 490.3215 544.5306 565.1329 599.4046 616.8363 633.7967 640.1409 650.6983 677.5977 700.2730 705.8779 746.4688 752.2557 770.6441 785.7144 793.4550 819.4223 829.5529 850.6956 891.7269 920.6026 974.7018 985.6690 990.6816 995.2156 997.5244 1010.6075 1027.4148 1028.4502 1031.1240 1079.0219 1087.8891 1090.1196 1126.3721 1173.8647 1190.3049 1193.2147 1218.0501 1241.0462 1244.1931 1300.2949 1324.3950 1334.0009 1342.9205 1356.6772 1378.6208 1380.7535 1386.3252 1401.3145 1439.7218 1443.5821 1457.0766 1472.6344 1481.4216 1484.5465 1595.3930 1615.3395 1633.0892 1647.4731 1667.7778 1677.7453 2998.4028 3002.5390 3002.6623 3045.4311 3064.0028 3100.9039 3105.6014 3112.3270 3127.5053 3140.4491 3152.7759 3166.1886 3520.0028 3522.1727</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">2.3542 3.3694 6.6912 3.9701 4.7531 4.5454 9.8490 5.4450 7.7313 5.8680 6.2562 1.5496 3.1446 4.5682 5.3540 6.1623 7.1084 2.7192 10.5857 6.2202 2.8062 4.2167 7.7710 6.0050 4.4498 2.8022 4.9160 8.2480 6.3119 3.9147 3.7540 3.7643 2.5329 2.8083 2.4035 1.8764 3.5607 2.3998 1.8887 1.3603 4.3732 3.6099 1.2488 2.6620 1.4376 1.3936 3.8858 5.6511 1.3484 5.4703 2.2539 2.4231 2.9149 4.1228 2.8293 1.6172 1.6124 2.9991 1.0542 1.1637 3.1889 2.5740 1.7534 1.1844 2.6743 1.7291 1.2658 1.8183 9.8461 2.0273 1.4183 7.2355 1.2098 1.0882 2.1330 1.1159 1.0387 1.0524 2.2987 6.0734 6.1405 7.6169 9.6703 11.5987 5.0509 1.0589 1.0584 1.0391 1.0986 1.1026 1.1004 1.1006 1.0883 1.0860 1.0915 1.0958 1.1014 1.0759 1.0781</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0003 0.0008 0.0051 0.0060 0.0082 0.0114 0.0555 0.0410 0.0995 0.0791 0.0955 0.0317 0.0656 0.1242 0.1600 0.3435 0.4122 0.1876 0.8182 0.4872 0.2682 0.4165 1.0344 0.8414 0.6303 0.4896 0.9251 1.7460 1.4150 0.9265 0.9064 0.9391 0.6852 0.8114 0.7056 0.6160 1.1872 0.8397 0.6870 0.5046 1.7301 1.4636 0.5325 1.2472 0.7179 0.7801 2.2243 3.2678 0.7869 3.2071 1.3563 1.5070 1.8165 2.5826 1.9409 1.1277 1.1289 2.2418 0.8559 0.9714 2.6750 2.2501 1.5911 1.0802 2.6641 1.7869 1.3272 1.9320 10.6775 2.2702 1.5931 8.1932 1.3997 1.3289 2.6190 1.3958 1.3271 1.3607 2.9848 9.1079 9.4402 11.9687 15.4641 19.0080 8.3767 5.6090 5.6216 5.5195 6.0032 6.0991 6.2343 6.2541 6.2109 6.2587 6.3427 6.4175 6.5051 7.8544 7.8798</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0935 0.1252 0.5240 0.2409 1.2892 2.3011 0.9299 0.4527 5.8987 0.7738 4.2152 1.2816 1.7253 0.3700 0.6062 32.2687 4.1123 3.5862 19.3228 9.2300 0.0892 1.1933 10.0205 21.9315 12.0637 1.6116 7.1967 3.7945 0.0822 4.5244 0.7667 4.3105 43.9879 20.1655 57.7804 10.3618 18.7904 10.7087 210.8587 13.2854 1.1551 12.7159 0.8777 13.5576 1.8527 0.4306 3.3774 1.9785 0.1853 29.4298 25.9614 15.8383 20.8765 108.6851 46.0877 0.3711 36.6062 176.7868 0.1390 2.8702 40.1971 8.2898 33.4267 0.8602 216.7376 83.2803 2.0372 42.0368 247.0980 1.3491 0.7449 0.7286 16.7178 31.8667 8.8904 13.8320 13.7872 12.9257 11.9337 1.5479 1.4813 313.1743 175.6250 18.2359 646.2801 20.8883 14.7413 14.1805 1.4521 5.0285 24.8967 24.4998 10.9356 0.1114 19.1124 32.2431 18.4070 86.5738 55.7550</array>
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