<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C4-65</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">38</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">38</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">71</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">71</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">456</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311G(d,p)</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</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311g(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=ch2cl2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">m062x</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.19501"
                        y3="0.24771"
                        z3="2.04961"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.40786"
                        y3="0.64613"
                        z3="1.63469"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.60616"
                        y3="0.87886"
                        z3="0.23327"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.51627"
                        y3="0.94105"
                        z3="-0.67466"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.27445"
                        y3="0.57969"
                        z3="-0.24527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.11304"
                        y3="-0.01647"
                        z3="1.08933"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.89403"
                        y3="0.62268"
                        z3="-1.18949"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22462"
                        y3="0.01305"
                        z3="-0.70431"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.11022"
                        y3="-1.20734"
                        z3="0.02119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.95531"
                        y3="-1.9832"
                        z3="-0.20724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1265"
                        y3="-1.61598"
                        z3="0.82351"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.50499"
                        y3="0.48403"
                        z3="1.27601"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.94313"
                        y3="1.02535"
                        z3="0.19804"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.0154"
                        y3="0.00707"
                        z3="3.09148"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.25805"
                        y3="0.75804"
                        z3="2.29424"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.84157"
                        y3="1.05258"
                        z3="-0.1230"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.67451"
                        y3="1.2566"
                        z3="-1.69714"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.59622"
                        y3="0.15509"
                        z3="-2.13207"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.09371"
                        y3="1.67237"
                        z3="-1.42724"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.13572"
                        y3="-0.21975"
                        z3="-1.91242"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.23404"
                        y3="-3.02852"
                        z3="-0.06576"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59803"
                        y3="-1.87147"
                        z3="-1.23239"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.03263"
                        y3="2.19132"
                        z3="-0.08196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.26764"
                        y3="0.70118"
                        z3="-2.48276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.68126"
                        y3="-0.97783"
                        z3="-2.55406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.10948"
                        y3="-0.57925"
                        z3="-1.57555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.97927"
                        y3="1.19293"
                        z3="1.74295"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.1852"
                        y3="1.26082"
                        z3="-1.50892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.27032"
                        y3="1.29431"
                        z3="-1.52883"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.81944"
                        y3="0.42737"
                        z3="-2.10958"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.77041"
                        y3="2.20813"
                        z3="-1.85378"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.87274"
                        y3="0.1617"
                        z3="1.52733"/>
                  <atom elementType="O"
                        id="a33"
                        x3="-1.41424"
                        y3="-2.05997"
                        z3="0.53626"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.15135"
                        y3="-2.03303"
                        z3="1.79617"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.75538"
                        y3="-2.46497"
                        z3="-0.78661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2320"
                        y3="-3.38129"
                        z3="-1.07135"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.82517"
                        y3="-2.66508"
                        z3="-0.75946"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.56211"
                        y3="-1.68729"
                        z3="-1.5290"/>
               </atomArray>
               <bondArray/>
               <formula concise="C14H19O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.1468000000001</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=YH-P04-J075-IM-afterCyclizationToMethyloxonium.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=YH-P04-J075-IM-afterCyclizationToMethyloxonium.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-55/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-55/1,2,3</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=5,53=9/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 1 16 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3424 1.4706 1.0843 1.4344 1.0818 1.4199 1.2974 1.3627 1.0817 1.4706 1.5029 1.6215 1.0933 1.5419 1.0935 1.0946 1.4244 1.5347 1.531 1.4099 1.5387 1.0911 1.0914 1.3921 1.0942 1.3307 0.9724 1.2025 1.443 1.0912 1.0922 1.0913 1.0858 1.0905 1.0901 1.4249 1.093 1.0887 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">121.0809 120.8339 117.7561 118.3635 123.5261 118.049 121.7175 114.9383 123.3292 119.1032 120.3257 120.5643 119.5691 120.195 119.7637 116.0421 106.1497 111.8703 104.4896 113.3577 103.5273 117.5115 108.5161 107.8004 109.705 106.8619 105.8133 115.4498 109.1616 108.9881 107.6544 108.63 106.5978 117.0481 109.6355 107.2742 111.3466 108.7474 112.0025 107.6689 109.8401 110.8616 103.1881 115.8505 109.0263 107.2633 107.3609 113.9325 122.5163 123.4808 120.6512 110.858 108.7538 109.7263 109.2086 109.3587 108.9033 105.0727 109.8068 109.7933 110.4057 110.3438 111.2406 120.2436 111.4387 105.3283 112.721 108.8399 109.5768 108.7631</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 16 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 33 33 33 13 13 28 28 28 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-3.3001 173.7911 -176.5648 0.5263 19.2055 -96.352 151.3987 -167.3289 77.1136 -35.1357 -11.8246 169.5386 170.9229 -7.7139 9.7298 -171.2105 -171.7496 7.3101 -178.3567 3.0312 7.2743 179.3724 -171.7831 0.315 -21.1137 95.3753 -152.6151 166.7538 -76.7572 35.2524 -171.4361 -46.3122 67.8524 0.6465 125.7705 -120.0649 178.4186 49.1051 -65.445 55.2628 -74.0507 171.3993 -63.6417 167.0448 52.4948 40.8862 -80.5088 163.427 -83.6457 154.9593 38.8951 162.0859 40.6909 -75.3733 23.8237 146.0278 -98.9076 138.5307 -44.4243 12.5153 -170.4396 -103.8879 73.1572 54.7755 -65.3032 175.6705 -178.6705 61.2507 -57.7755 -62.9205 177.0008 57.9745 -92.7597 149.3157 31.7479 38.8237 165.3717 -73.571 155.8267 -77.6254 43.432 -85.302 41.246 162.3033 108.4283 -17.6036 -139.6028 176.2811 -0.7314 175.5357 56.799 -65.8072 67.6395 -174.4976 -56.0499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">475</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">456</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">475</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1603.8772830708</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
               </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">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 456 RedAO= T EigKep= 2.73D-04 NBF= 456</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 37 out of a maximum of 214</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="108">0.00227 0.00350 0.00613 0.00689 0.00773 0.01011 0.01152 0.01430 0.01528 0.01871 0.01926 0.02001 0.02202 0.02209 0.02337 0.02452 0.02618 0.03314 0.03630 0.04028 0.04480 0.05068 0.05298 0.05459 0.05649 0.05706 0.05772 0.05802 0.06294 0.06632 0.07093 0.07234 0.07890 0.09756 0.10132 0.10227 0.10594 0.10631 0.10741 0.10840 0.11554 0.12017 0.14829 0.15551 0.15773 0.15813 0.15956 0.15965 0.15991 0.15999 0.16018 0.16028 0.16087 0.16289 0.16605 0.16916 0.18290 0.19507 0.20449 0.20739 0.21699 0.22955 0.23496 0.23928 0.24808 0.25082 0.25966 0.27204 0.27487 0.29567 0.29709 0.31239 0.31949 0.33011 0.33996 0.34221 0.34291 0.34417 0.34539 0.34609 0.34615 0.34688 0.34732 0.34753 0.34782 0.34844 0.35000 0.35241 0.35316 0.35468 0.35572 0.35772 0.35855 0.38467 0.39243 0.39498 0.40895 0.41365 0.42011 0.43550 0.45432 0.50268 0.52936 0.55821 0.57825 0.60997 0.68055 1.04381</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.31237122e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.54115 2.78869 2.05100 2.70262 2.04525 2.68152 2.45031 2.57689 2.04472 2.80870 2.83670 2.95139 2.09782 2.92531 2.07281 2.06366 2.68450 2.89687 2.87409 2.67813 2.90601 2.05954 2.06409 2.65138 2.06325 2.52896 1.83717 2.26471 2.72863 2.06068 2.06294 2.06057 2.05077 2.05950 2.05969 2.67731 2.06810 2.05774 2.07235 2.14713 2.09638 2.03943 2.07477 2.14639 2.06195 2.12114 2.00791 2.15414 2.09881 2.09252 2.09157 2.10637 2.07022 2.10653 2.01313 1.92703 1.83339 2.08892 1.78312 1.77352 2.05487 1.86596 1.90998 1.88337 1.88936 1.84975 1.97976 1.87692 1.91335 1.84534 1.93189 1.91401 2.02637 1.92414 1.86966 1.95839 1.89310 1.94194 1.87331 1.96348 1.99371 1.82030 1.96036 1.88700 1.82435 1.88925 1.95947 2.17105 2.15160 2.10884 1.93511 1.91221 1.91339 1.89919 1.89906 1.90455 1.83189 1.91487 1.91773 1.92712 1.92668 1.94247 2.02752 1.96210 1.85931 1.94036 1.89576 1.91080 1.89321 0.00677 -3.12131 3.12366 -0.00442 -0.07325 -2.50882 1.87523 3.09229 0.65672 -1.24242 0.02664 -3.11464 -3.12782 0.01409 0.01458 3.13070 -3.12736 -0.01123 -3.13111 0.01081 -0.08655 3.06769 3.08050 -0.04845 0.11293 2.47920 -1.86495 -3.04157 -0.67530 1.26374 2.48561 -1.67642 0.31952 -0.64334 1.47781 -2.80943 -3.06993 0.95160 -1.02914 0.81257 -1.44909 2.85336 -1.13166 2.88986 0.90912 0.77465 -1.25939 2.94389 -1.33751 2.91163 0.83173 2.95102 0.91698 -1.16292 0.70292 2.75542 -1.45623 1.29582 -1.79741 -0.82451 2.36545 -2.90789 0.28207 0.97701 -1.11949 3.07410 -3.10931 1.07738 -1.01222 -1.07991 3.10678 1.01718 -1.69379 2.53281 0.48121 0.56881 2.84753 -1.43182 2.61089 -1.39358 0.61026 -1.61559 0.66313 2.66696 0.93862 -1.32460 2.91696 -3.09691 -0.00306 -3.13746 1.07509 -1.06589 0.97700 3.05156 -1.17220</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.54115 2.78868 2.05100 2.70261 2.04525 2.68152 2.45031 2.57689 2.04472 2.80870 2.83670 2.95139 2.09782 2.92533 2.07281 2.06367 2.68448 2.89686 2.87408 2.67814 2.90602 2.05954 2.06410 2.65137 2.06326 2.52897 1.83717 2.26471 2.72863 2.06067 2.06294 2.06058 2.05077 2.05950 2.05969 2.67732 2.06809 2.05774 2.07235 2.14712 2.09638 2.03944 2.07478 2.14639 2.06195 2.12114 2.00791 2.15413 2.09882 2.09251 2.09158 2.10636 2.07021 2.10655 2.01314 1.92707 1.83336 2.08892 1.78312 1.77349 2.05485 1.86602 1.90993 1.88337 1.88939 1.84973 1.97973 1.87685 1.91340 1.84541 1.93184 1.91403 2.02636 1.92414 1.86965 1.95841 1.89312 1.94192 1.87331 1.96346 1.99372 1.82030 1.96037 1.88699 1.82435 1.88926 1.95943 2.17107 2.15161 2.10884 1.93518 1.91222 1.91334 1.89918 1.89903 1.90455 1.83189 1.91485 1.91775 1.92711 1.92668 1.94247 2.02752 1.96209 1.85932 1.94035 1.89576 1.91080 1.89321 0.00683 -3.12128 3.12370 -0.00440 -0.07327 -2.50889 1.87519 3.09228 0.65667 -1.24244 0.02659 -3.11469 -3.12783 0.01407 0.01457 3.13071 -3.12736 -0.01122 -3.13113 0.01078 -0.08650 3.06774 3.08053 -0.04842 0.11290 2.47924 -1.86495 -3.04160 -0.67526 1.26373 2.48556 -1.67644 0.31949 -0.64339 1.47780 -2.80945 -3.06982 0.95169 -1.02905 0.81262 -1.44906 2.85339 -1.13159 2.88992 0.90918 0.77459 -1.25948 2.94379 -1.33764 2.91147 0.83156 2.95090 0.91682 -1.16309 0.70303 2.75549 -1.45612 1.29632 -1.79677 -0.82399 2.36611 -2.90736 0.28274 0.97708 -1.11945 3.07416 -3.10927 1.07738 -1.01219 -1.07980 3.10685 1.01728 -1.69384 2.53275 0.48115 0.56873 2.84746 -1.43189 2.61080 -1.39365 0.61018 -1.61569 0.66304 2.66688 0.93863 -1.32458 2.91697 -3.09678 -0.00306 -3.13734 1.07522 -1.06576 0.97706 3.05161 -1.17214</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">0.000028 0.000006 0.001224 0.000167</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.508161e-09</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3447 1.4757 1.0853 1.4302 1.0823 1.419 1.2966 1.3636 1.082 1.4863 1.5011 1.5618 1.1101 1.548 1.0969 1.092 1.4206 1.533 1.5209 1.4172 1.5378 1.0899 1.0923 1.403 1.0918 1.3383 0.9722 1.1984 1.4439 1.0905 1.0917 1.0904 1.0852 1.0898 1.0899 1.4168 1.0944 1.0889 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">123.0216 120.1136 116.8506 118.8758 122.9791 118.1408 121.5324 115.0445 123.4231 120.253 119.8926 119.8384 120.6862 118.6147 120.695 115.3436 110.4109 105.0454 119.6865 102.1653 101.6153 117.7353 106.9116 109.4339 107.909 108.2525 105.9826 113.4318 107.5393 109.6267 105.7301 110.6892 109.6645 116.1025 110.245 107.1239 112.2074 108.4668 111.2652 107.3327 112.4994 114.231 104.2955 112.3202 108.1171 104.5276 108.246 112.2693 124.392 123.2775 120.8279 110.8734 109.5613 109.6291 108.8157 108.808 109.1228 104.9598 109.7138 109.878 110.4156 110.3909 111.2953 116.1683 112.4201 106.5304 111.1742 108.6191 109.4806 108.4732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 16 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 33 33 33 13 13 28 28 28 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">0.3878 -178.8377 178.9725 -0.253 -4.1968 -143.7448 107.4425 177.1754 37.6275 -71.1853 1.5261 -178.4557 -179.2107 0.8075 0.8352 179.376 -179.1845 -0.6437 -179.3994 0.6191 -4.9587 175.7655 176.4997 -2.7761 6.4703 142.0477 -106.8536 -174.269 -38.6917 72.4071 142.415 -96.0518 18.3072 -36.8607 84.6724 -160.9686 -175.8939 54.5224 -58.9654 46.557 -83.0267 163.4855 -64.8396 165.5767 52.0889 44.3843 -72.1577 168.6727 -76.6339 166.824 47.6544 169.081 52.5389 -66.6307 40.2744 157.8742 -83.4357 74.2449 -102.984 -47.241 135.5301 -166.6097 16.1614 55.9783 -64.1421 176.1329 -178.1506 61.7291 -57.996 -61.8744 178.0052 58.2802 -97.0472 145.1193 27.5712 32.5906 163.1515 -82.0374 149.5932 -79.846 34.9651 -92.5665 37.9944 152.8055 53.7791 -75.8938 167.1292 -177.4399 -0.1751 -179.7631 61.598 -61.0709 55.9781 174.8414</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.195011"
                                 y3="0.247714"
                                 z3="2.049609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.407863"
                                 y3="0.646131"
                                 z3="1.634686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.606162"
                                 y3="0.87886"
                                 z3="0.233266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.516265"
                                 y3="0.941053"
                                 z3="-0.674663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.274445"
                                 y3="0.579693"
                                 z3="-0.245273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.113035"
                                 y3="-0.016466"
                                 z3="1.089331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.894031"
                                 y3="0.622678"
                                 z3="-1.189485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224617"
                                 y3="0.013049"
                                 z3="-0.70431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.110222"
                                 y3="-1.207338"
                                 z3="0.021193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.955314"
                                 y3="-1.983197"
                                 z3="-0.207239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.126495"
                                 y3="-1.615981"
                                 z3="0.823511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.504986"
                                 y3="0.484031"
                                 z3="1.276007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.943133"
                                 y3="1.025348"
                                 z3="0.198035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.015404"
                                 y3="0.007068"
                                 z3="3.091481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.258048"
                                 y3="0.758037"
                                 z3="2.294239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.841567"
                                 y3="1.052579"
                                 z3="-0.122998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.674507"
                                 y3="1.256604"
                                 z3="-1.697142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.596221"
                                 y3="0.155085"
                                 z3="-2.132069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.093707"
                                 y3="1.672373"
                                 z3="-1.427237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.13572"
                                 y3="-0.219747"
                                 z3="-1.912419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.234042"
                                 y3="-3.028515"
                                 z3="-0.065764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.598032"
                                 y3="-1.871472"
                                 z3="-1.232391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.03263"
                                 y3="2.191319"
                                 z3="-0.081959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.267637"
                                 y3="0.701183"
                                 z3="-2.482762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.681259"
                                 y3="-0.977828"
                                 z3="-2.554063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.109477"
                                 y3="-0.579249"
                                 z3="-1.575554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.979274"
                                 y3="1.192925"
                                 z3="1.74295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.185203"
                                 y3="1.260822"
                                 z3="-1.508924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.270323"
                                 y3="1.294312"
                                 z3="-1.528828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.819439"
                                 y3="0.427367"
                                 z3="-2.109583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.770411"
                                 y3="2.208134"
                                 z3="-1.85378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.872742"
                                 y3="0.161701"
                                 z3="1.527328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-1.414244"
                                 y3="-2.059965"
                                 z3="0.536259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.151345"
                                 y3="-2.033028"
                                 z3="1.796173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.755376"
                                 y3="-2.464965"
                                 z3="-0.786606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.232002"
                                 y3="-3.381285"
                                 z3="-1.071348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.825168"
                                 y3="-2.665083"
                                 z3="-0.759461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.562113"
                                 y3="-1.687288"
                                 z3="-1.529003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H19O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.1468000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.342351 0.000000 2.385119 1.434386 0.000000 2.829414 2.492994 1.419887 0.000000 2.494822 2.844316 2.399042 1.362745 0.000000 1.470577 2.450037 2.783907 2.448994 1.470587 0.000000 3.872522 4.344997 3.786978 2.485142 1.502904 2.572098 0.000000 4.396930 5.227960 4.996509 3.854383 2.603289 2.946631 1.541915 0.000000 4.142006 5.143131 5.161538 4.272143 2.991842 2.738972 2.508749 1.424354 0.000000 3.833305 4.649410 4.590155 3.857256 2.842914 2.586599 2.785525 2.417273 1.409947 0.000000 2.473540 3.313577 3.566703 3.273287 2.446461 1.621508 3.178871 3.242793 2.411142 1.538702 0.000000 4.769096 5.925935 6.212031 5.406195 4.075235 3.657242 3.593739 2.404750 2.525996 3.845525 4.219296 0.000000 4.599704 5.553461 5.551340 4.544770 3.278405 3.349619 2.507224 1.534679 2.389540 3.628638 4.097616 1.330686 0.000000 1.084282 2.114142 3.385251 3.912420 3.465667 2.196230 4.727747 4.990571 4.546536 4.327405 2.927138 4.894626 5.007888 0.000000 2.139251 1.081826 2.164986 3.446982 3.922093 3.455831 5.421662 6.293323 6.152053 5.614639 4.195906 6.844743 6.551349 2.495797 0.000000 3.517426 2.304378 1.297431 2.392447 3.600407 4.063810 4.873202 6.182001 6.368030 5.677420 4.671065 7.500154 6.792346 4.406037 2.504054 0.000000 3.909721 3.465771 2.176499 1.081701 2.127512 3.438507 2.693876 4.211331 4.831962 4.430810 4.123321 6.021929 4.996776 4.992661 4.322880 2.686206 0.000000 4.550112 4.842942 4.046470 2.684097 2.120931 3.303013 1.093526 2.170333 2.963939 2.899339 3.520575 4.492672 3.419757 5.468521 5.900097 4.953365 2.560998 0.000000 4.399584 4.763354 4.132307 2.813032 2.112541 3.262134 1.094649 2.134230 3.379939 3.856260 4.167497 3.812342 2.545688 5.257414 5.798549 5.142190 2.812245 1.745406 0.000000 5.888244 6.637998 6.227368 4.951814 3.879137 4.427893 2.501496 1.530957 2.401216 3.282006 4.480717 3.285989 2.457919 6.505558 7.715718 7.314600 5.036292 2.576393 2.825834 0.000000 4.594429 5.445918 5.486726 4.867486 3.914961 3.495898 3.835305 3.261915 2.022854 1.091052 2.153398 4.392666 4.407311 4.923715 6.331387 6.513095 5.429852 3.848602 4.896085 3.862084 0.000000 4.298544 4.857351 4.469825 3.562528 2.782773 3.055660 2.512019 2.544812 2.073467 1.091361 2.194755 4.504535 3.992140 4.982766 5.849854 5.430549 3.894263 2.217286 3.583643 3.103304 1.761896 0.000000 5.118020 5.910452 5.798094 4.754672 3.682493 4.017641 2.874170 2.405216 3.523116 4.664496 5.029461 2.232045 1.202454 5.588225 6.875554 6.967998 5.063561 3.779588 2.416299 3.028936 5.521037 4.874119 0.000000 6.376774 7.011969 6.473785 5.119812 4.191356 4.970293 2.704207 2.173548 3.354378 4.210788 5.274545 3.772510 2.719753 7.063881 8.087493 7.498850 5.034926 2.749122 2.604480 1.091240 4.887539 3.912643 2.835417 0.000000 6.141760 6.788374 6.258859 4.983318 4.061104 4.691121 2.760050 2.147544 2.647773 3.081759 4.438325 4.181506 3.413991 6.819641 7.860956 7.251199 4.969879 2.410177 3.288407 1.092213 3.534316 2.623976 4.034632 1.779888 0.000000 6.477906 7.367694 7.106175 5.896770 4.725629 5.024733 3.454384 2.159301 2.634600 3.713772 4.977327 3.102801 2.660960 6.956248 8.428764 8.245719 6.069564 3.632069 3.766519 1.091294 4.067738 3.757372 3.326631 1.780794 1.776556 0.000000 5.268841 6.411414 6.763560 6.009097 4.735315 4.317040 4.294541 3.234194 3.495578 4.799513 5.058919 0.972376 1.867735 5.307693 7.271305 8.041580 6.618423 5.247660 4.313520 4.008609 5.350542 5.447566 2.285436 4.313337 4.986114 3.764309 0.000000 4.757183 3.663204 2.382119 2.814511 4.165907 4.996493 5.129121 6.579524 6.932925 6.216346 5.494484 8.215732 7.333644 5.725666 3.946702 1.442997 2.517745 4.947017 5.295558 7.480027 7.060406 5.724253 7.416142 7.537001 7.297408 8.496589 8.788514 0.000000 5.523472 4.315279 3.221076 3.866179 5.207398 5.930473 6.210113 7.648241 7.945644 7.158716 6.360996 9.248227 8.397336 6.411598 4.353468 2.018944 3.599951 6.006503 6.376059 8.549917 7.945700 6.674403 8.475676 8.611536 8.333150 9.565201 9.811720 1.085819 0.000000 4.921258 4.007487 2.676720 2.761789 4.008221 4.916042 4.806405 6.219089 6.509481 5.676971 5.139664 8.069240 7.170430 5.923709 4.451758 2.082763 2.336338 4.424104 5.114161 6.987980 6.454300 5.056498 7.360274 7.102175 6.665674 8.010379 8.732011 1.090514 1.787158 0.000000 5.070737 4.057805 2.734631 2.842004 4.178623 5.194915 4.971114 6.486913 7.054277 6.527697 5.921982 8.105523 7.119031 6.073744 4.423953 2.082301 2.307110 4.833211 4.912089 7.320703 7.460834 6.009376 7.030007 7.225001 7.229440 8.362987 8.603763 1.090128 1.786169 1.799714 0.000000 2.134427 3.317916 3.780435 3.341184 2.152410 1.093317 2.755726 2.613402 2.382030 2.759733 2.157310 2.663788 2.607571 2.456742 4.243489 5.073652 4.252587 3.669836 3.325719 4.135025 3.584126 3.438794 3.372576 4.701849 4.607278 4.544594 3.280314 6.000808 6.954146 5.942580 6.097430 0.000000 2.768334 3.084927 3.185776 3.237723 2.979552 2.484939 3.937372 4.367804 3.662530 2.484650 1.392097 5.587304 5.349793 3.310719 3.798847 4.001805 4.006925 4.008540 4.906677 5.484943 2.883390 2.685686 6.183065 6.217591 5.243496 6.096209 6.413067 4.784205 5.512268 4.355716 5.429593 3.338910 0.000000 2.660580 3.708573 4.304139 4.210833 3.342919 2.153148 4.064297 3.838920 2.769389 2.159284 1.094164 4.225289 4.438670 2.683490 4.434194 5.398846 5.134069 4.518500 5.000841 5.093931 2.372770 3.065588 5.447411 5.957891 5.141835 5.398965 5.006261 6.370146 7.177834 6.088974 6.832992 2.325839 2.009771 0.000000 3.964436 3.995912 3.597936 3.416235 3.428723 3.494506 4.088424 4.689101 4.144516 2.813469 2.442643 6.373567 5.935300 4.658118 4.705037 4.143149 3.832191 3.768944 5.064114 5.498298 3.126311 2.467689 6.715840 6.175119 5.001921 6.210867 7.257067 4.506361 5.199799 3.791597 5.199719 4.377290 1.424910 3.239275 0.000000 4.786583 4.992529 4.662528 4.349801 4.157964 4.152424 4.534941 4.858440 4.134024 2.735998 2.815836 6.549030 6.201734 5.371871 5.706665 5.231477 4.700792 4.119884 5.574499 5.457080 2.686451 2.377918 7.086599 6.237418 4.825833 6.052853 7.483386 5.519241 6.195041 4.720020 6.188483 4.871942 2.088899 3.457473 1.092996 0.000000 4.362645 4.107338 3.686869 3.837269 4.159224 4.217685 4.982643 5.716272 5.205047 3.880974 3.299887 7.357370 6.914432 5.024479 4.607626 3.906298 4.193196 4.641476 5.883624 6.545316 4.134064 3.545671 7.639205 7.171038 6.032260 7.287387 8.212595 4.221862 4.716727 3.517762 5.083233 5.186005 2.008921 3.973712 1.088687 1.774372 0.000000 4.084784 4.021078 3.283405 2.764087 2.906072 3.427411 3.388784 4.232090 4.014910 2.858682 2.756883 6.185321 5.535187 4.951627 4.844893 3.831401 2.950831 2.901109 4.283814 4.936630 3.429058 2.188179 6.184593 5.471831 4.422701 5.779001 7.050409 3.946183 4.758231 3.147119 4.489585 4.323013 2.103820 3.756630 1.092376 1.785510 1.773016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19O5(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.187918"
                                 y3="-0.089198"
                                 z3="2.097972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.400825"
                                 y3="-0.5141"
                                 z3="1.710387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.592843"
                                 y3="-0.861392"
                                 z3="0.331989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.498391"
                                 y3="-1.004753"
                                 z3="-0.561153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.256816"
                                 y3="-0.615735"
                                 z3="-0.155901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.099168"
                                 y3="0.088373"
                                 z3="1.125507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.916524"
                                 y3="-0.743399"
                                 z3="-1.086328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.248029"
                                 y3="-0.102822"
                                 z3="-0.64558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.136905"
                                 y3="1.174235"
                                 z3="-0.024645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.987878"
                                 y3="1.934712"
                                 z3="-0.323582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.101701"
                                 y3="1.660317"
                                 z3="0.72767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.514751"
                                 y3="-0.414591"
                                 z3="1.374578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.955597"
                                 y3="-1.04054"
                                 z3="0.341979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.012581"
                                 y3="0.236208"
                                 z3="3.117303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.255247"
                                 y3="-0.566179"
                                 z3="2.371899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.827291"
                                 y3="-1.057379"
                                 z3="-0.01594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.652913"
                                 y3="-1.403309"
                                 z3="-1.554809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.626641"
                                 y3="-0.354131"
                                 z3="-2.066245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.111274"
                                 y3="-1.810292"
                                 z3="-1.234879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.167079"
                                 y3="0.023812"
                                 z3="-1.863423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.272016"
                                 y3="2.986636"
                                 z3="-0.267772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.635544"
                                 y3="1.740136"
                                 z3="-1.338013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-3.039713"
                                 y3="-2.226215"
                                 z3="0.160338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.296651"
                                 y3="-0.942032"
                                 z3="-2.354507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.720627"
                                 y3="0.728418"
                                 z3="-2.568503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.141094"
                                 y3="0.40475"
                                 z3="-1.55181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.982275"
                                 y3="-1.084806"
                                 z3="1.901597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.164581"
                                 y3="-1.37819"
                                 z3="-1.381794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.249755"
                                 y3="-1.407304"
                                 z3="-1.405286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.790611"
                                 y3="-0.599535"
                                 z3="-2.047425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.753531"
                                 y3="-2.353128"
                                 z3="-1.644304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.88313"
                                 y3="-0.058152"
                                 z3="1.582632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.385209"
                                 y3="2.085907"
                                 z3="0.396895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.173289"
                                 y3="2.155225"
                                 z3="1.663961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.716707"
                                 y3="2.381436"
                                 z3="-0.95704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.186366"
                                 y3="3.26806"
                                 z3="-1.313799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.785427"
                                 y3="2.588944"
                                 z3="-0.95296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.524002"
                                 y3="1.543717"
                                 z3="-1.631115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H19O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.1468000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6558656 0.2693375 0.2489545</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-19.72432 -19.68339 -19.65392 -19.65073 -19.63022 -10.69401 -10.69192 -10.64043 -10.63948 -10.62776 -10.61435 -10.61016 -10.59883 -10.59250 -10.59239 -10.58432 -10.57928 -10.57761 -10.54382 -1.27135 -1.26069 -1.19886 -1.18711 -1.16188 -1.01888 -0.94536 -0.92669 -0.90497 -0.86521 -0.83382 -0.82266 -0.80365 -0.77391 -0.73024 -0.72850 -0.69075 -0.67593 -0.64609 -0.64032 -0.62295 -0.60859 -0.60478 -0.59755 -0.58716 -0.57323 -0.56952 -0.56572 -0.54889 -0.54609 -0.53697 -0.52644 -0.51684 -0.50485 -0.49762 -0.49331 -0.48516 -0.47945 -0.47203 -0.46647 -0.46201 -0.45847 -0.44523 -0.42748 -0.41884 -0.41342 -0.40750 -0.38473 -0.37541 -0.35836 -0.34386 -0.34196</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1835 -0.0626 -2.6059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7104</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.4991 -106.2512 -85.6538</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8654 -10.7372 -0.8980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6356 -16.1165 4.4810 -9.8654 -10.7372 -0.8980</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.1247 35.4535 24.3707 28.3033 -40.8395 -24.1629 6.2444 -8.1781 -16.7654 19.9355</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3207.1742 -1227.8228 -827.1834 -85.2410 -288.5205 -80.8217 -3.7603 -47.6315 6.2023 -853.4668 -613.7389 -336.7960 -9.7271 -67.7987 9.1696</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.582902"
                                 y3="-0.480265"
                                 z3="1.768046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.643366"
                                 y3="0.283684"
                                 z3="1.451716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.609374"
                                 y3="1.045592"
                                 z3="0.241877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.500107"
                                 y3="0.987011"
                                 z3="-0.641104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.438342"
                                 y3="0.179638"
                                 z3="-0.357754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.373613"
                                 y3="-0.565599"
                                 z3="0.926581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.671434"
                                 y3="0.07213"
                                 z3="-1.362838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.120728"
                                 y3="-0.026801"
                                 z3="-0.82797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.260536"
                                 y3="-0.92765"
                                 z3="0.261507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.525062"
                                 y3="-2.13562"
                                 z3="0.170097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.205762"
                                 y3="-2.015759"
                                 z3="0.951048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.912675"
                                 y3="1.615699"
                                 z3="0.890955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.505794"
                                 y3="1.351846"
                                 z3="-0.279324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.580368"
                                 y3="-1.053681"
                                 z3="2.689541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.52244"
                                 y3="0.359922"
                                 z3="2.078444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.65644"
                                 y3="1.779188"
                                 z3="0.025588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.506713"
                                 y3="1.567047"
                                 z3="-1.554495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.471873"
                                 y3="-0.823413"
                                 z3="-1.963949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.618761"
                                 y3="0.916036"
                                 z3="-2.053928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.059325"
                                 y3="-0.406384"
                                 z3="-1.962912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.130134"
                                 y3="-2.915466"
                                 z3="0.632187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.346689"
                                 y3="-2.43298"
                                 z3="-0.865669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.213524"
                                 y3="2.133519"
                                 z3="-0.848836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.977989"
                                 y3="0.302157"
                                 z3="-2.787816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.806069"
                                 y3="-1.403254"
                                 z3="-2.328753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.088254"
                                 y3="-0.409073"
                                 z3="-1.601958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.163642"
                                 y3="2.514498"
                                 z3="1.163589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.759219"
                                 y3="2.589276"
                                 z3="-1.165259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.718668"
                                 y3="3.08948"
                                 z3="-1.081858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.739232"
                                 y3="1.949948"
                                 z3="-2.04765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.950702"
                                 y3="3.319883"
                                 z3="-1.187398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.405362"
                                 y3="-0.00426"
                                 z3="1.483764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="-0.716981"
                                 y3="-3.010607"
                                 z3="0.594158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.417149"
                                 y3="-2.203864"
                                 z3="2.005571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.377771"
                                 y3="-2.833802"
                                 z3="-0.646544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.677617"
                                 y3="-2.727045"
                                 z3="-1.480856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.977594"
                                 y3="-3.728098"
                                 z3="-0.808311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.048007"
                                 y3="-1.966276"
                                 z3="-0.61828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H19O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.1468000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.344718 0.000000 2.389786 1.430164 0.000000 2.822013 2.486283 1.419000 0.000000 2.502901 2.854319 2.413051 1.363629 0.000000 1.475712 2.479683 2.839610 2.477343 1.486299 0.000000 3.897385 4.353661 3.779741 2.464447 1.501118 2.596202 0.000000 4.545525 5.290553 4.966736 3.764729 2.610088 3.096851 1.548007 0.000000 4.152328 5.189622 5.254531 4.315446 2.982200 2.740829 2.482600 1.420576 0.000000 3.866921 4.987120 5.217166 4.422728 3.081233 2.577246 2.820059 2.407918 1.417204 0.000000 2.494904 3.695353 4.218979 3.802837 2.635830 1.561806 3.151223 3.284502 2.425189 1.537792 0.000000 4.169102 4.779772 4.603830 3.793354 3.024703 3.160133 3.000478 2.386586 2.643073 3.839566 4.013059 0.000000 4.926032 5.536363 5.150766 4.038717 3.169883 3.663576 2.485267 1.532956 2.355579 3.650511 4.259662 1.338268 0.000000 1.085341 2.109673 3.384798 3.906926 3.480131 2.191463 4.770728 5.208213 4.545743 4.142691 2.671744 4.749932 5.594412 0.000000 2.136368 1.082299 2.162594 3.446594 3.934364 3.478288 5.432663 6.359413 6.196928 5.945317 4.562277 5.703295 6.548480 2.478579 0.000000 3.527158 2.301454 1.296646 2.392027 3.614093 4.133614 4.855128 6.112759 6.511008 6.495734 5.493150 5.638318 6.184555 4.408159 2.499297 0.000000 3.903405 3.460680 2.171342 1.082020 2.120969 3.462345 2.648742 4.028216 4.869656 5.086809 4.695404 4.204142 4.215755 4.988535 4.326494 2.676376 0.000000 4.274066 4.753645 4.225273 2.986011 2.101063 3.022661 1.096885 2.154940 2.857068 2.717581 3.160651 4.021897 3.421483 5.091138 5.804805 5.270176 3.129978 0.000000 4.626496 4.830205 3.963378 2.547688 2.129966 3.473253 1.092043 2.155880 3.384648 3.883333 4.218516 3.291819 2.626793 5.587169 5.876675 4.831849 2.278353 1.747958 0.000000 5.956154 6.682556 6.253277 4.947439 3.892766 4.489942 2.508204 1.520902 2.420294 3.145464 4.384526 3.680785 2.496445 6.602353 7.761405 7.337054 4.990986 2.620844 2.777307 0.000000 4.583340 5.804523 6.189124 5.479895 4.142067 3.446344 3.877326 3.236747 2.026282 1.089861 2.148104 4.543754 4.379717 4.633225 6.691145 7.476106 6.172613 3.723766 4.917303 3.727388 0.000000 4.396823 5.354537 5.383080 4.455448 3.204697 3.107846 2.641727 2.527895 2.090851 1.092268 2.185463 4.449479 4.001528 4.807250 6.338495 6.600606 4.961513 2.135937 3.627361 2.871263 1.757882 0.000000 6.056867 6.558779 6.023237 4.855508 4.170724 4.827515 3.312966 2.421078 3.392905 4.702624 5.431641 2.233208 1.198432 6.757201 7.555649 6.934448 4.806193 4.183728 3.109229 2.777778 5.372095 4.933383 0.000000 6.493826 7.040852 6.399247 5.013057 4.194225 5.077694 2.720968 2.164280 3.365343 4.099146 5.199719 4.048906 2.759954 7.253851 8.120308 7.356120 4.820123 2.868150 2.545858 1.090464 4.771621 3.719779 2.677500 0.000000 6.074433 6.843541 6.475493 5.206216 4.112978 4.627012 2.768830 2.148643 2.689471 2.901998 4.230113 4.503193 3.446868 6.674303 7.910892 7.578581 5.293606 2.432647 3.199836 1.091663 3.392762 2.308840 3.855508 1.774463 0.000000 6.597272 7.424253 7.097464 5.839698 4.731247 5.130912 3.458814 2.148569 2.661198 3.562456 4.916606 3.879105 2.711895 7.139031 8.488779 8.210826 5.933883 3.657995 3.741333 1.090408 3.886855 3.486330 2.792332 1.773357 1.777815 0.000000 4.834311 5.307247 5.078280 4.360412 3.812661 3.997604 3.817680 3.228986 3.559709 4.797750 4.939807 0.972191 1.884364 5.392406 6.149039 5.975707 4.664456 4.877011 3.910774 4.371363 5.456008 5.409514 2.301577 4.601219 5.287528 4.460903 0.000000 4.771029 3.661891 2.384352 2.818790 4.181704 5.078520 5.099583 6.444486 7.116311 7.213283 6.434764 6.111158 6.447209 5.733935 3.943056 1.443927 2.504044 5.494224 4.770343 7.490179 8.259387 7.168201 6.994783 7.297505 7.771552 8.412112 6.364700 0.000000 5.540583 4.312582 3.221626 3.869596 5.226155 6.022701 6.183571 7.520173 8.164022 8.237307 7.378766 7.073806 7.473706 6.421694 4.343841 2.017828 3.585783 6.559766 5.844393 8.572893 9.268409 8.205660 7.992986 8.361698 8.852179 9.490640 7.262150 1.085220 0.000000 5.011510 4.027769 2.708574 2.814125 4.109212 5.147953 4.842431 6.303514 7.043436 7.023038 6.346811 6.378964 6.518056 6.010280 4.427170 2.081906 2.318179 5.043010 4.478964 7.195823 8.081042 6.817165 7.057738 6.955869 7.359616 8.187378 6.743493 1.089841 1.786220 0.000000 5.004663 4.034585 2.707717 2.800884 4.106264 5.119303 4.868115 6.086779 6.877344 7.185942 6.557842 5.556639 5.871211 6.003043 4.444544 2.084020 2.300499 5.429913 4.389809 7.113854 8.246536 7.187942 6.286475 6.842323 7.533335 7.976458 5.686150 1.089943 1.786036 1.799592 0.000000 2.064120 3.062463 3.425363 3.021341 2.033924 1.110116 2.860031 2.878733 2.405874 2.742653 2.090396 2.290782 3.059300 2.549178 3.989223 4.669604 3.918681 3.544315 3.661660 4.368615 3.489289 3.507793 4.230472 4.995868 4.717613 4.821747 3.088398 5.575616 6.512244 5.785109 5.426620 0.000000 2.920695 3.911357 4.489766 4.256773 3.340874 2.491279 3.906507 4.356390 3.648969 2.443806 1.403050 5.329717 5.493655 2.994266 4.629706 5.648524 5.118135 3.569468 4.920884 5.251768 2.848957 2.592968 6.632732 6.005410 4.851688 5.889073 6.256918 6.611313 7.485559 6.381243 6.945398 3.330042 0.000000 2.650927 3.982638 4.778015 4.567543 3.463850 2.115050 4.073205 3.958629 2.840521 2.145016 1.091827 4.250651 4.714474 2.404332 4.700923 6.031514 5.531283 4.203063 5.123862 5.095183 2.308003 3.026641 5.897479 5.984530 5.013411 5.450922 5.101188 7.104253 7.995519 7.138506 7.214517 2.260682 1.982214 0.000000 3.378085 3.965242 4.166033 3.822775 3.169660 2.937312 3.627225 4.489061 4.206572 3.095287 2.393549 5.743605 5.721588 3.786733 4.714344 5.188812 4.495384 3.032887 4.475283 5.226184 3.734598 2.762492 6.767214 5.778575 4.730836 6.055539 6.665021 5.945598 6.814423 5.515783 6.374517 3.965361 1.416773 3.263783 0.000000 4.052521 4.639896 4.575181 3.895624 3.125286 3.249618 3.109541 3.943135 3.860880 2.815533 2.683365 5.585205 5.311792 4.583375 5.503726 5.607931 4.374020 2.275635 3.909098 4.425220 3.519079 2.136058 6.258235 4.924191 3.821965 5.301055 6.522240 6.152978 7.093748 5.618630 6.466712 4.168378 2.094670 3.691532 1.094390 0.000000 4.164350 4.652458 4.928504 4.742173 4.224061 3.947658 4.665467 5.522339 5.191220 3.970122 3.285498 6.824797 6.796059 4.421003 5.237539 5.817569 5.368155 3.971471 5.464486 6.143081 4.428186 3.568120 7.829936 6.687241 5.531733 6.959907 7.746498 6.573494 7.353073 6.072853 7.124933 4.979865 2.017637 3.997001 1.088908 1.773236 0.000000 2.849403 3.114748 3.182192 3.003767 2.695151 2.674338 3.479199 4.602595 4.518441 3.662927 2.746764 5.549354 5.644637 3.463119 3.854539 4.126757 3.695114 3.076809 4.180964 5.506917 4.463349 3.435546 6.674218 5.925648 5.177332 6.406731 6.402373 4.896988 5.736550 4.498906 5.392794 3.779830 2.081409 3.608052 1.096638 1.789071 1.773439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19O5(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.627565"
                                 y3="1.129831"
                                 z3="1.451295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.769706"
                                 y3="0.484677"
                                 z3="1.155396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.742558"
                                 y3="-0.550485"
                                 z3="0.168951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.549415"
                                 y3="-0.886107"
                                 z3="-0.521937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.394143"
                                 y3="-0.207859"
                                 z3="-0.267359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.336502"
                                 y3="0.814661"
                                 z3="0.809774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.82246"
                                 y3="-0.527215"
                                 z3="-1.086654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.194742"
                                 y3="-0.523509"
                                 z3="-0.370307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.376812"
                                 y3="0.587605"
                                 z3="0.495898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.895769"
                                 y3="1.833423"
                                 z3="0.021555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.49773"
                                 y3="2.117521"
                                 z3="0.595645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.489813"
                                 y3="-1.633208"
                                 z3="1.621535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.250228"
                                 y3="-1.764349"
                                 z3="0.528131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6218"
                                 y3="1.907283"
                                 z3="2.208594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.712585"
                                 y3="0.703951"
                                 z3="1.63941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.877244"
                                 y3="-1.143762"
                                 z3="-0.035502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.561309"
                                 y3="-1.667238"
                                 z3="-1.270576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.863416"
                                 y3="0.210003"
                                 z3="-1.89782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.691066"
                                 y3="-1.498084"
                                 z3="-1.569048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.309953"
                                 y3="-0.588641"
                                 z3="-1.402395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.580057"
                                 y3="2.600539"
                                 z3="0.383609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.894457"
                                 y3="1.887169"
                                 z3="-1.069389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.858738"
                                 y3="-2.76304"
                                 z3="0.266269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.191068"
                                 y3="-1.459013"
                                 z3="-2.048482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.290912"
                                 y3="0.312384"
                                 z3="-2.018447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.273676"
                                 y3="-0.655265"
                                 z3="-0.896638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.535524"
                                 y3="-2.46335"
                                 z3="2.125449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.994725"
                                 y3="-2.199097"
                                 z3="-1.013965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.034059"
                                 y3="-2.508113"
                                 z3="-0.969288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.755752"
                                 y3="-1.810883"
                                 z3="-2.003883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.340155"
                                 y3="-3.028144"
                                 z3="-0.745277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.255491"
                                 y3="0.29638"
                                 z3="1.592901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.175972"
                                 y3="3.122397"
                                 z3="-0.114918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.620077"
                                 y3="2.527457"
                                 z3="1.60017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.713683"
                                 y3="2.746377"
                                 z3="-1.370594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.043786"
                                 y3="2.328098"
                                 z3="-2.040648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.113171"
                                 y3="3.653803"
                                 z3="-1.820826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.533389"
                                 y3="2.02772"
                                 z3="-1.251301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H19O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.1468000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5122475 0.3146068 0.2375215</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= 5 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 456 RedAO= T EigKep= 2.05D-04 NBF= 456</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456</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= 5 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.43276831e+00 -2.46386809e-02 -1.02522576e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 1 8 1 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059396 -0.000570270 -0.000199222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088051 0.000163969 -0.000271596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061259 0.000115765 0.000317108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300551 -0.000022892 0.000315869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708709 -0.000335706 -0.000456828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585664 0.003703145 0.000977037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214980 -0.000345498 -0.000001075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085213 0.000051094 -0.000083235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088307 -0.000166196 -0.000042957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104650 0.000351136 0.000636062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000859545 -0.005821460 0.000570526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237639 0.000305243 -0.000179673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109661 0.000188473 -0.000115312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003819 -0.000167707 0.000133493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169435 0.000293395 0.000239450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089872 0.000647810 0.000014603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004340 0.000496855 -0.000441900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005953 -0.000296053 -0.000406619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069732 0.000073233 -0.000038781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000140561 0.000158479 0.000203068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099990 0.000104237 0.000206256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023045 0.000173926 0.000347521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329121 0.000095122 -0.000012678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016088 -0.000001655 -0.000011460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148778 -0.000050442 0.000005254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008949 0.000000364 -0.000008359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000130516 -0.000118330 -0.000014139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004228 0.000418606 -0.000173280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240669 0.000055549 0.000065319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182815 0.000279412 0.000099638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011826 -0.000202472 0.000025020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517910 -0.000437374 -0.000679836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000644189 0.000321160 -0.000005650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216114 0.000846379 -0.001264809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000472335 -0.000217889 0.000055937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263892 -0.000217473 0.000055491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402423 -0.000072334 0.000002104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147860 0.000200398 0.000137655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.005821460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000733394</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/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">-920.725151294581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152776469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001481889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152863127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152867574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152870011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152870264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.725152870319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-920.725152870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.174247124659e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.316190235372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.884979647555e+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">NGot=  2147483648 LenX=  2147019971 LenY=  2146793871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT59144.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-12-13T15:26:46.000</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H O H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.031715 -0.113877 0.297026 -0.132882 0.053270 -0.370850 -0.281911 -0.100631 -0.384400 -0.127869 0.066826 -0.347703 0.473162 0.196432 0.189517 -0.303488 0.206692 0.223352 0.238107 -0.311184 0.207406 0.179617 -0.390316 0.166514 0.167488 0.169095 0.308859 -0.231139 0.194034 0.187213 0.191676 0.247396 -0.381852 0.221398 -0.226397 0.164588 0.172464 0.150652</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-19.72648 -19.68621 -19.65124 -19.64466 -19.63425 -10.69538 -10.69415 -10.63903 -10.63274 -10.62402 -10.61491 -10.60740 -10.60188 -10.59465 -10.58791 -10.58717 -10.58423 -10.57969 -10.53815 -1.27358 -1.26208 -1.19505 -1.18185 -1.16513 -1.01936 -0.94753 -0.92753 -0.90494 -0.86776 -0.83322 -0.82363 -0.80087 -0.77256 -0.73318 -0.73058 -0.69104 -0.67459 -0.64676 -0.64161 -0.62519 -0.60714 -0.60328 -0.59909 -0.58523 -0.58065 -0.56486 -0.56168 -0.54883 -0.54236 -0.53451 -0.52555 -0.51780 -0.50982 -0.50358 -0.49664 -0.48347 -0.47709 -0.47309 -0.46677 -0.45951 -0.45241 -0.43690 -0.42612 -0.41901 -0.41327 -0.40717 -0.38417 -0.37561 -0.36867 -0.35578 -0.33374</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="385">-0.09540 -0.01346 0.02958 0.05497 0.07145 0.07694 0.07814 0.09201 0.09811 0.10354 0.10816 0.11763 0.12597 0.12760 0.13216 0.13669 0.14180 0.15003 0.15107 0.15622 0.15878 0.17059 0.18034 0.18277 0.18926 0.20334 0.21528 0.22050 0.23055 0.24621 0.25245 0.25645 0.26710 0.28296 0.29363 0.29696 0.30478 0.31328 0.31868 0.33357 0.33959 0.34131 0.34711 0.36358 0.36610 0.38243 0.38646 0.39289 0.39764 0.41138 0.41215 0.42788 0.42962 0.44350 0.44891 0.46421 0.47213 0.47303 0.48064 0.49138 0.49666 0.50829 0.51416 0.51830 0.52266 0.53354 0.54104 0.54734 0.55301 0.56195 0.56559 0.56869 0.57868 0.58472 0.58949 0.60489 0.60821 0.61491 0.61649 0.62088 0.62447 0.62947 0.63731 0.64236 0.64757 0.65287 0.65663 0.65760 0.66464 0.67180 0.67713 0.68218 0.68969 0.70048 0.70614 0.71077 0.72354 0.72499 0.74339 0.74941 0.76214 0.77356 0.78282 0.79849 0.80701 0.82601 0.85200 0.86192 0.86686 0.87810 0.89540 0.90669 0.91486 0.91734 0.93876 0.95658 0.96778 0.97691 0.98343 0.99345 1.00974 1.01938 1.05234 1.06758 1.07596 1.07748 1.10344 1.10650 1.11649 1.13752 1.14058 1.15327 1.16881 1.19048 1.19212 1.21365 1.23307 1.23495 1.25355 1.26740 1.28480 1.29271 1.32145 1.34838 1.36097 1.37144 1.38014 1.40376 1.40496 1.41674 1.42580 1.44219 1.44620 1.46501 1.46885 1.47088 1.48057 1.48718 1.49215 1.49707 1.50088 1.50872 1.51572 1.52318 1.53070 1.54100 1.55053 1.55498 1.56001 1.57807 1.58219 1.58575 1.59329 1.60090 1.60826 1.61735 1.62089 1.62840 1.63731 1.64814 1.66426 1.66963 1.67667 1.68346 1.68778 1.69488 1.70425 1.71301 1.71801 1.72859 1.73729 1.75170 1.76112 1.76501 1.76608 1.77139 1.79009 1.80259 1.81070 1.81974 1.84640 1.85925 1.86762 1.87049 1.88648 1.90137 1.90897 1.91346 1.92952 1.93936 1.94231 1.95735 1.97510 1.98211 1.99546 2.00635 2.01925 2.02313 2.02457 2.03891 2.06385 2.07193 2.08941 2.09521 2.09767 2.13761 2.14285 2.14789 2.16749 2.17360 2.18565 2.18918 2.19091 2.21623 2.25398 2.28253 2.29606 2.30788 2.33756 2.34862 2.35754 2.35955 2.37729 2.38617 2.40828 2.42290 2.43317 2.44309 2.45839 2.46764 2.48285 2.50197 2.50754 2.51339 2.51658 2.52489 2.53855 2.54852 2.55742 2.56617 2.57405 2.57687 2.58907 2.59440 2.60183 2.62333 2.63334 2.64156 2.65403 2.65674 2.68308 2.68997 2.70522 2.71741 2.72176 2.75925 2.76259 2.78479 2.79984 2.82325 2.83667 2.84772 2.85645 2.87193 2.87818 2.90920 2.91245 2.93847 2.95412 2.97285 2.98027 2.98977 3.01609 3.02598 3.03300 3.04690 3.06416 3.07554 3.09321 3.10310 3.12393 3.13679 3.15165 3.15788 3.20281 3.22724 3.23797 3.24124 3.26701 3.28149 3.29038 3.31151 3.34343 3.35470 3.37745 3.39645 3.40277 3.41986 3.48521 3.50038 3.51313 3.55002 3.57123 3.66263 3.68075 3.70143 3.79306 3.80010 3.81811 3.82125 3.83090 3.83838 3.84444 3.85669 3.88869 3.91406 3.95618 3.98258 4.02287 4.05235 4.07054 4.07477 4.12564 4.14512 4.17311 4.18494 4.27426 4.31419 4.36937 4.43171 4.75339 4.94108 4.96395 5.03253 5.13082 5.15364 5.20741 5.32616 5.33651 5.34400 5.43954 5.65003 5.75839 5.83153 5.83788 5.84554 23.60400 23.77801 23.82784 23.84065 23.86483 23.90497 23.92754 23.94301 23.96249 23.97331 24.01231 24.03302 24.18069 24.26488 49.96627 49.97615 50.01862 50.07267 50.10771</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H O H C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.004593 -0.098565 0.283657 -0.094698 -0.004458 -0.313393 -0.303672 -0.102223 -0.393582 -0.045746 -0.011611 -0.375185 0.506702 0.201070 0.190198 -0.304605 0.204158 0.240205 0.221113 -0.303773 0.188316 0.168485 -0.373178 0.161412 0.162676 0.166290 0.316831 -0.231128 0.195088 0.190888 0.190532 0.290841 -0.373309 0.208131 -0.217164 0.151903 0.170891 0.141497</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.09767600e+00 -5.90420731e-01 -7.82163228e-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">7.8735 -1.5007 -1.9881</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2581</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.3589 -101.3032 -91.6053</array>
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                        inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C4-65</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">YHASHIM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Title Card Required</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RM062X</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311G(d,p)</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">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RM062X/6-311G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.582902"
                        y3="-0.480265"
                        z3="1.768046">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.643366"
                        y3="0.283684"
                        z3="1.451716">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.609374"
                        y3="1.045592"
                        z3="0.241877">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.500107"
                        y3="0.987011"
                        z3="-0.641104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.438342"
                        y3="0.179638"
                        z3="-0.357754">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.373613"
                        y3="-0.565599"
                        z3="0.926581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="0.671434"
                        y3="0.07213"
                        z3="-1.362838">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="2.120728"
                        y3="-0.026801"
                        z3="-0.82797">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a9"
                        x3="2.260536"
                        y3="-0.92765"
                        z3="0.261507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="1.525062"
                        y3="-2.13562"
                        z3="0.170097">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="0.205762"
                        y3="-2.015759"
                        z3="0.951048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a12"
                        x3="1.912675"
                        y3="1.615699"
                        z3="0.890955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.505794"
                        y3="1.351846"
                        z3="-0.279324">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.580368"
                        y3="-1.053681"
                        z3="2.689541">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.52244"
                        y3="0.359922"
                        z3="2.078444">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.65644"
                        y3="1.779188"
                        z3="0.025588">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.506713"
                        y3="1.567047"
                        z3="-1.554495">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.471873"
                        y3="-0.823413"
                        z3="-1.963949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="0.618761"
                        y3="0.916036"
                        z3="-2.053928">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a20"
                        x3="3.059325"
                        y3="-0.406384"
                        z3="-1.962912">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="2.130134"
                        y3="-2.915466"
                        z3="0.632187">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="1.346689"
                        y3="-2.43298"
                        z3="-0.865669">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="3.213524"
                        y3="2.133519"
                        z3="-0.848836">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="2.977989"
                        y3="0.302157"
                        z3="-2.787816">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="2.806069"
                        y3="-1.403254"
                        z3="-2.328753">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="4.088254"
                        y3="-0.409073"
                        z3="-1.601958">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="2.163642"
                        y3="2.514498"
                        z3="1.163589">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.759219"
                        y3="2.589276"
                        z3="-1.165259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.718668"
                        y3="3.08948"
                        z3="-1.081858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.739232"
                        y3="1.949948"
                        z3="-2.04765">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.950702"
                        y3="3.319883"
                        z3="-1.187398">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="0.405362"
                        y3="-0.00426"
                        z3="1.483764">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a33"
                        x3="-0.716981"
                        y3="-3.010607"
                        z3="0.594158">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="0.417149"
                        y3="-2.203864"
                        z3="2.005571">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.377771"
                        y3="-2.833802"
                        z3="-0.646544">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.677617"
                        y3="-2.727045"
                        z3="-1.480856">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.977594"
                        y3="-3.728098"
                        z3="-0.808311">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.048007"
                        y3="-1.966276"
                        z3="-0.61828">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C14H19O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.1468000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 1 1 1 16 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 0 1 1 0 1 1 1 1 0 1 1 1 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /share/apps/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "YH-P04-J075-IM-afterCyclizationToMethyloxonium.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3447 1.4757 1.0853 1.4302 1.0823 1.419 1.2966 1.3636 1.082 1.4863 1.5011 1.5618 1.1101 1.548 1.0969 1.092 1.4206 1.533 1.5209 1.4172 1.5378 1.0899 1.0923 1.403 1.0918 1.3383 0.9722 1.1984 1.4439 1.0905 1.0917 1.0904 1.0852 1.0898 1.0899 1.4168 1.0944 1.0889 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">123.0216 120.1136 116.8506 118.8758 122.9791 118.1408 121.5324 115.0445 123.4231 120.253 119.8926 119.8384 120.6862 118.6147 120.695 115.3436 110.4109 105.0454 119.6865 102.1653 101.6153 117.7353 106.9116 109.4339 107.909 108.2525 105.9826 113.4318 107.5393 109.6267 105.7301 110.6892 109.6645 116.1025 110.245 107.1239 112.2074 108.4668 111.2652 107.3327 112.4994 114.231 104.2955 112.3202 108.1171 104.5276 108.246 112.2693 124.392 123.2775 120.8279 110.8734 109.5613 109.6291 108.8157 108.808 109.1228 104.9598 109.7138 109.878 110.4156 110.3909 111.2953 116.1683 112.4201 106.5304 111.1742 108.6191 109.4806 108.4732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 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 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 16 16 16 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 10 10 10 11 11 11 11 11 11 11 11 11 33 33 33 13 13 28 28 28 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">0.3878 -178.8377 178.9725 -0.253 -4.1968 -143.7448 107.4425 177.1754 37.6275 -71.1853 1.5261 -178.4557 -179.2107 0.8075 0.8352 179.376 -179.1845 -0.6437 -179.3994 0.6191 -4.9587 175.7655 176.4997 -2.7761 6.4703 142.0477 -106.8536 -174.269 -38.6917 72.4071 142.415 -96.0518 18.3072 -36.8607 84.6724 -160.9686 -175.8939 54.5224 -58.9654 46.557 -83.0267 163.4855 -64.8396 165.5767 52.0889 44.3843 -72.1577 168.6727 -76.6339 166.824 47.6544 169.081 52.5389 -66.6307 40.2744 157.8742 -83.4357 74.2449 -102.984 -47.241 135.5301 -166.6097 16.1614 55.9783 -64.1421 176.1329 -178.1506 61.7291 -57.996 -61.8744 178.0052 58.2802 -97.0472 145.1193 27.5712 32.5906 163.1515 -82.0374 149.5932 -79.846 34.9651 -92.5665 37.9944 152.8055 53.7791 -75.8938 167.1292 -177.4399 -0.1751 -179.7631 61.598 -61.0709 55.9781 174.8414 -67.1622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00224 0.00295 0.00448 0.00546 0.00575 0.00868 0.01022 0.01176 0.01403 0.01602 0.01822 0.01873 0.01896 0.01994 0.02157 0.02426 0.02984 0.03270 0.03821 0.03941 0.04127 0.04275 0.04391 0.04432 0.04517 0.04874 0.04923 0.05347 0.05356 0.05893 0.06456 0.06908 0.07455 0.08333 0.08461 0.08488 0.08693 0.08792 0.09585 0.09739 0.10526 0.10737 0.11206 0.11721 0.12499 0.12603 0.13255 0.13300 0.13536 0.14871 0.15451 0.16002 0.16147 0.16803 0.17868 0.18326 0.18958 0.19191 0.19356 0.19733 0.19835 0.20794 0.21855 0.22458 0.22575 0.23787 0.25147 0.25811 0.26027 0.26892 0.27435 0.29145 0.29854 0.30751 0.31160 0.31426 0.32730 0.32975 0.33533 0.33788 0.33875 0.34318 0.34391 0.34489 0.34610 0.34758 0.34886 0.34894 0.35044 0.35350 0.35534 0.35914 0.36199 0.36491 0.36933 0.36953 0.37652 0.37952 0.38644 0.39829 0.42086 0.44175 0.50324 0.51177 0.58413 0.62215 0.65162 0.93839</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.39 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00089560 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000066 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.54115 2.78869 2.05100 2.70262 2.04525 2.68152 2.45031 2.57689 2.04472 2.80870 2.83670 2.95139 2.09782 2.92531 2.07281 2.06366 2.68450 2.89687 2.87409 2.67813 2.90601 2.05954 2.06409 2.65138 2.06325 2.52896 1.83717 2.26471 2.72863 2.06068 2.06294 2.06057 2.05077 2.05950 2.05969 2.67731 2.06810 2.05774 2.07235 2.14713 2.09638 2.03943 2.07477 2.14639 2.06195 2.12114 2.00791 2.15414 2.09881 2.09252 2.09157 2.10637 2.07022 2.10653 2.01313 1.92703 1.83339 2.08892 1.78312 1.77352 2.05487 1.86596 1.90998 1.88337 1.88936 1.84975 1.97976 1.87692 1.91335 1.84534 1.93189 1.91401 2.02637 1.92414 1.86966 1.95839 1.89310 1.94194 1.87331 1.96348 1.99371 1.82030 1.96036 1.88700 1.82435 1.88925 1.95947 2.17105 2.15160 2.10884 1.93511 1.91221 1.91339 1.89919 1.89906 1.90455 1.83189 1.91487 1.91773 1.92712 1.92668 1.94247 2.02752 1.96210 1.85931 1.94036 1.89576 1.91080 1.89321 0.00677 -3.12131 3.12366 -0.00442 -0.07325 -2.50882 1.87523 3.09229 0.65672 -1.24242 0.02664 -3.11464 -3.12782 0.01409 0.01458 3.13070 -3.12736 -0.01123 -3.13111 0.01081 -0.08655 3.06769 3.08050 -0.04845 0.11293 2.47920 -1.86495 -3.04157 -0.67530 1.26374 2.48561 -1.67642 0.31952 -0.64334 1.47781 -2.80943 -3.06993 0.95160 -1.02914 0.81257 -1.44909 2.85336 -1.13166 2.88986 0.90912 0.77465 -1.25939 2.94389 -1.33751 2.91163 0.83173 2.95102 0.91698 -1.16292 0.70292 2.75542 -1.45623 1.29582 -1.79741 -0.82451 2.36545 -2.90789 0.28207 0.97701 -1.11949 3.07410 -3.10931 1.07738 -1.01222 -1.07991 3.10678 1.01718 -1.69379 2.53281 0.48121 0.56881 2.84753 -1.43182 2.61089 -1.39358 0.61026 -1.61559 0.66313 2.66696 0.93862 -1.32460 2.91696 -3.09691 -0.00306 -3.13746 1.07509 -1.06589 0.97700 3.05156 -1.17220</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00002 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -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 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 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 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 0.00000 -0.00000 -0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00009 -0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00008 0.00010 -0.00006 0.00006 0.00002 -0.00006 0.00000 0.00000 -0.00003 0.00008 -0.00002 -0.00012 0.00009 0.00003 -0.00006 0.00012 0.00005 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00009 -0.00011 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00008 0.00011 0.00000 0.00029 0.00040 0.00045 0.00021 0.00032 0.00037 -0.00030 -0.00030 -0.00020 -0.00019 0.00022 0.00015 0.00022 0.00015 0.00004 0.00005 0.00013 0.00007 0.00020 0.00014 -0.00037 -0.00046 -0.00050 -0.00031 -0.00039 -0.00044 0.00049 0.00055 0.00049 0.00043 0.00049 0.00043 -0.00004 -0.00003 -0.00005 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00007 -0.00007 0.00008 0.00001 -0.00014 0.00002 0.00004 -0.00011 0.00005 -0.00037 -0.00029 -0.00030 0.00252 0.00264 0.00238 0.00250 0.00233 0.00244 -0.00006 -0.00009 -0.00005 -0.00002 -0.00005 -0.00001 0.00008 0.00005 0.00009 0.00022 0.00024 0.00025 0.00012 0.00011 0.00015 0.00010 0.00009 0.00013 0.00006 0.00006 0.00009 0.00011 0.00010 0.00009 0.00016 0.00004 0.00006 0.00008 0.00008 -0.00026 -0.00025 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00009 -0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00000 -0.00004 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00008 0.00010 -0.00006 0.00006 0.00002 -0.00006 0.00000 0.00000 -0.00003 0.00008 -0.00002 -0.00012 0.00009 0.00003 -0.00006 0.00012 0.00005 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00009 -0.00011 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00000 0.00002 0.00003 -0.00008 0.00011 0.00000 0.00029 0.00040 0.00045 0.00021 0.00032 0.00037 -0.00030 -0.00030 -0.00020 -0.00019 0.00022 0.00015 0.00022 0.00015 0.00004 0.00005 0.00013 0.00007 0.00020 0.00014 -0.00037 -0.00046 -0.00050 -0.00031 -0.00039 -0.00044 0.00049 0.00055 0.00049 0.00043 0.00049 0.00043 -0.00004 -0.00003 -0.00005 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00007 -0.00007 0.00008 0.00001 -0.00014 0.00002 0.00004 -0.00011 0.00005 -0.00037 -0.00029 -0.00030 0.00252 0.00264 0.00238 0.00250 0.00233 0.00244 -0.00006 -0.00009 -0.00005 -0.00002 -0.00005 -0.00001 0.00008 0.00005 0.00009 0.00022 0.00024 0.00025 0.00012 0.00011 0.00015 0.00010 0.00009 0.00013 0.00006 0.00006 0.00009 0.00011 0.00010 0.00009 0.00016 0.00004 0.00006 0.00008 0.00008 -0.00026 -0.00025 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.54115 2.78866 2.05100 2.70261 2.04525 2.68152 2.45031 2.57689 2.04472 2.80868 2.83670 2.95148 2.09780 2.92534 2.07283 2.06367 2.68445 2.89683 2.87410 2.67808 2.90603 2.05954 2.06408 2.65134 2.06326 2.52898 1.83717 2.26470 2.72863 2.06068 2.06295 2.06058 2.05077 2.05951 2.05969 2.67733 2.06809 2.05774 2.07235 2.14712 2.09637 2.03944 2.07479 2.14638 2.06194 2.12114 2.00791 2.15414 2.09880 2.09252 2.09158 2.10638 2.07019 2.10654 2.01315 1.92702 1.83344 2.08884 1.78322 1.77346 2.05492 1.86598 1.90993 1.88337 1.88937 1.84971 1.97984 1.87689 1.91322 1.84543 1.93192 1.91394 2.02649 1.92419 1.86964 1.95841 1.89307 1.94193 1.87330 1.96350 1.99370 1.82027 1.96034 1.88699 1.82439 1.88920 1.95956 2.17094 2.15161 2.10885 1.93508 1.91221 1.91337 1.89923 1.89909 1.90453 1.83190 1.91486 1.91775 1.92710 1.92669 1.94247 2.02751 1.96208 1.85933 1.94032 1.89576 1.91080 1.89324 0.00680 -3.12139 3.12377 -0.00441 -0.07296 -2.50842 1.87568 3.09251 0.65705 -1.24204 0.02633 -3.11494 -3.12801 0.01390 0.01480 3.13085 -3.12714 -0.01109 -3.13107 0.01085 -0.08642 3.06775 3.08070 -0.04831 0.11256 2.47874 -1.86545 -3.04187 -0.67569 1.26330 2.48610 -1.67587 0.32001 -0.64291 1.47830 -2.80900 -3.06996 0.95157 -1.02919 0.81260 -1.44905 2.85338 -1.13167 2.88986 0.90910 0.77473 -1.25946 2.94398 -1.33751 2.91149 0.83174 2.95106 0.91687 -1.16287 0.70255 2.75513 -1.45652 1.29834 -1.79477 -0.82213 2.36795 -2.90556 0.28451 0.97695 -1.11958 3.07405 -3.10933 1.07733 -1.01223 -1.07984 3.10682 1.01727 -1.69358 2.53305 0.48146 0.56893 2.84765 -1.43167 2.61099 -1.39348 0.61038 -1.61553 0.66318 2.66705 0.93873 -1.32450 2.91705 -3.09675 -0.00301 -3.13740 1.07517 -1.06581 0.97674 3.05130 -1.17243</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">0.000028 0.000006 0.005286 0.000896</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.545308e-08</scalar>
                     </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">6-311G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">475</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">456</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">456</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">475</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">71</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1593.0643439317</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 1.344718 0.000000 2.389786 1.430164 0.000000 2.822013 2.486283 1.419000 0.000000 2.502901 2.854319 2.413051 1.363629 0.000000 1.475712 2.479683 2.839610 2.477343 1.486299 0.000000 3.897385 4.353661 3.779741 2.464447 1.501118 2.596202 0.000000 4.545525 5.290553 4.966736 3.764729 2.610088 3.096851 1.548007 0.000000 4.152328 5.189622 5.254531 4.315446 2.982200 2.740829 2.482600 1.420576 0.000000 3.866921 4.987120 5.217166 4.422728 3.081233 2.577246 2.820059 2.407918 1.417204 0.000000 2.494904 3.695353 4.218979 3.802837 2.635830 1.561806 3.151223 3.284502 2.425189 1.537792 0.000000 4.169102 4.779772 4.603830 3.793354 3.024703 3.160133 3.000478 2.386586 2.643073 3.839566 4.013059 0.000000 4.926032 5.536363 5.150766 4.038717 3.169883 3.663576 2.485267 1.532956 2.355579 3.650511 4.259662 1.338268 0.000000 1.085341 2.109673 3.384798 3.906926 3.480131 2.191463 4.770728 5.208213 4.545743 4.142691 2.671744 4.749932 5.594412 0.000000 2.136368 1.082299 2.162594 3.446594 3.934364 3.478288 5.432663 6.359413 6.196928 5.945317 4.562277 5.703295 6.548480 2.478579 0.000000 3.527158 2.301454 1.296646 2.392027 3.614093 4.133614 4.855128 6.112759 6.511008 6.495734 5.493150 5.638318 6.184555 4.408159 2.499297 0.000000 3.903405 3.460680 2.171342 1.082020 2.120969 3.462345 2.648742 4.028216 4.869656 5.086809 4.695404 4.204142 4.215755 4.988535 4.326494 2.676376 0.000000 4.274066 4.753645 4.225273 2.986011 2.101063 3.022661 1.096885 2.154940 2.857068 2.717581 3.160651 4.021897 3.421483 5.091138 5.804805 5.270176 3.129978 0.000000 4.626496 4.830205 3.963378 2.547688 2.129966 3.473253 1.092043 2.155880 3.384648 3.883333 4.218516 3.291819 2.626793 5.587169 5.876675 4.831849 2.278353 1.747958 0.000000 5.956154 6.682556 6.253277 4.947439 3.892766 4.489942 2.508204 1.520902 2.420294 3.145464 4.384526 3.680785 2.496445 6.602353 7.761405 7.337054 4.990986 2.620844 2.777307 0.000000 4.583340 5.804523 6.189124 5.479895 4.142067 3.446344 3.877326 3.236747 2.026282 1.089861 2.148104 4.543754 4.379717 4.633225 6.691145 7.476106 6.172613 3.723766 4.917303 3.727388 0.000000 4.396823 5.354537 5.383080 4.455448 3.204697 3.107846 2.641727 2.527895 2.090851 1.092268 2.185463 4.449479 4.001528 4.807250 6.338495 6.600606 4.961513 2.135937 3.627361 2.871263 1.757882 0.000000 6.056867 6.558779 6.023237 4.855508 4.170724 4.827515 3.312966 2.421078 3.392905 4.702624 5.431641 2.233208 1.198432 6.757201 7.555649 6.934448 4.806193 4.183728 3.109229 2.777778 5.372095 4.933383 0.000000 6.493826 7.040852 6.399247 5.013057 4.194225 5.077694 2.720968 2.164280 3.365343 4.099146 5.199719 4.048906 2.759954 7.253851 8.120308 7.356120 4.820123 2.868150 2.545858 1.090464 4.771621 3.719779 2.677500 0.000000 6.074433 6.843541 6.475493 5.206216 4.112978 4.627012 2.768830 2.148643 2.689471 2.901998 4.230113 4.503193 3.446868 6.674303 7.910892 7.578581 5.293606 2.432647 3.199836 1.091663 3.392762 2.308840 3.855508 1.774463 0.000000 6.597272 7.424253 7.097464 5.839698 4.731247 5.130912 3.458814 2.148569 2.661198 3.562456 4.916606 3.879105 2.711895 7.139031 8.488779 8.210826 5.933883 3.657995 3.741333 1.090408 3.886855 3.486330 2.792332 1.773357 1.777815 0.000000 4.834311 5.307247 5.078280 4.360412 3.812661 3.997604 3.817680 3.228986 3.559709 4.797750 4.939807 0.972191 1.884364 5.392406 6.149039 5.975707 4.664456 4.877011 3.910774 4.371363 5.456008 5.409514 2.301577 4.601219 5.287528 4.460903 0.000000 4.771029 3.661891 2.384352 2.818790 4.181704 5.078520 5.099583 6.444486 7.116311 7.213283 6.434764 6.111158 6.447209 5.733935 3.943056 1.443927 2.504044 5.494224 4.770343 7.490179 8.259387 7.168201 6.994783 7.297505 7.771552 8.412112 6.364700 0.000000 5.540583 4.312582 3.221626 3.869596 5.226155 6.022701 6.183571 7.520173 8.164022 8.237307 7.378766 7.073806 7.473706 6.421694 4.343841 2.017828 3.585783 6.559766 5.844393 8.572893 9.268409 8.205660 7.992986 8.361698 8.852179 9.490640 7.262150 1.085220 0.000000 5.011510 4.027769 2.708574 2.814125 4.109212 5.147953 4.842431 6.303514 7.043436 7.023038 6.346811 6.378964 6.518056 6.010280 4.427170 2.081906 2.318179 5.043010 4.478964 7.195823 8.081042 6.817165 7.057738 6.955869 7.359616 8.187378 6.743493 1.089841 1.786220 0.000000 5.004663 4.034585 2.707717 2.800884 4.106264 5.119303 4.868115 6.086779 6.877344 7.185942 6.557842 5.556639 5.871211 6.003043 4.444544 2.084020 2.300499 5.429913 4.389809 7.113854 8.246536 7.187942 6.286475 6.842323 7.533335 7.976458 5.686150 1.089943 1.786036 1.799592 0.000000 2.064120 3.062463 3.425363 3.021341 2.033924 1.110116 2.860031 2.878733 2.405874 2.742653 2.090396 2.290782 3.059300 2.549178 3.989223 4.669604 3.918681 3.544315 3.661660 4.368615 3.489289 3.507793 4.230472 4.995868 4.717613 4.821747 3.088398 5.575616 6.512244 5.785109 5.426620 0.000000 2.920695 3.911357 4.489766 4.256773 3.340874 2.491279 3.906507 4.356390 3.648969 2.443806 1.403050 5.329717 5.493655 2.994266 4.629706 5.648524 5.118135 3.569468 4.920884 5.251768 2.848957 2.592968 6.632732 6.005410 4.851688 5.889073 6.256918 6.611313 7.485559 6.381243 6.945398 3.330042 0.000000 2.650927 3.982638 4.778015 4.567543 3.463850 2.115050 4.073205 3.958629 2.840521 2.145016 1.091827 4.250651 4.714474 2.404332 4.700923 6.031514 5.531283 4.203063 5.123862 5.095183 2.308003 3.026641 5.897479 5.984530 5.013411 5.450922 5.101188 7.104253 7.995519 7.138506 7.214517 2.260682 1.982214 0.000000 3.378085 3.965242 4.166033 3.822775 3.169660 2.937312 3.627225 4.489061 4.206572 3.095287 2.393549 5.743605 5.721588 3.786733 4.714344 5.188812 4.495384 3.032887 4.475283 5.226184 3.734598 2.762492 6.767214 5.778575 4.730836 6.055539 6.665021 5.945598 6.814423 5.515783 6.374517 3.965361 1.416773 3.263783 0.000000 4.052521 4.639896 4.575181 3.895624 3.125286 3.249618 3.109541 3.943135 3.860880 2.815533 2.683365 5.585205 5.311792 4.583375 5.503726 5.607931 4.374020 2.275635 3.909098 4.425220 3.519079 2.136058 6.258235 4.924191 3.821965 5.301055 6.522240 6.152978 7.093748 5.618630 6.466712 4.168378 2.094670 3.691532 1.094390 0.000000 4.164350 4.652458 4.928504 4.742173 4.224061 3.947658 4.665467 5.522339 5.191220 3.970122 3.285498 6.824797 6.796059 4.421003 5.237539 5.817569 5.368155 3.971471 5.464486 6.143081 4.428186 3.568120 7.829936 6.687241 5.531733 6.959907 7.746498 6.573494 7.353073 6.072853 7.124933 4.979865 2.017637 3.997001 1.088908 1.773236 0.000000 2.849403 3.114748 3.182192 3.003767 2.695151 2.674338 3.479199 4.602595 4.518441 3.662927 2.746764 5.549354 5.644637 3.463119 3.854539 4.126757 3.695114 3.076809 4.180964 5.506917 4.463349 3.435546 6.674218 5.925648 5.177332 6.406731 6.402373 4.896988 5.736550 4.498906 5.392794 3.779830 2.081409 3.608052 1.096638 1.789071 1.773439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19O5(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.627565"
                                 y3="1.129831"
                                 z3="1.451295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.769706"
                                 y3="0.484677"
                                 z3="1.155396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.742558"
                                 y3="-0.550485"
                                 z3="0.168951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.549415"
                                 y3="-0.886107"
                                 z3="-0.521937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.394143"
                                 y3="-0.207859"
                                 z3="-0.267359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.336502"
                                 y3="0.814661"
                                 z3="0.809774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.82246"
                                 y3="-0.527215"
                                 z3="-1.086654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.194742"
                                 y3="-0.523509"
                                 z3="-0.370307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.376812"
                                 y3="0.587605"
                                 z3="0.495898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.895769"
                                 y3="1.833423"
                                 z3="0.021555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.49773"
                                 y3="2.117521"
                                 z3="0.595645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.489813"
                                 y3="-1.633208"
                                 z3="1.621535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.250228"
                                 y3="-1.764349"
                                 z3="0.528131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.6218"
                                 y3="1.907283"
                                 z3="2.208594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.712585"
                                 y3="0.703951"
                                 z3="1.63941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="3.877244"
                                 y3="-1.143762"
                                 z3="-0.035502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.561309"
                                 y3="-1.667238"
                                 z3="-1.270576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.863416"
                                 y3="0.210003"
                                 z3="-1.89782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.691066"
                                 y3="-1.498084"
                                 z3="-1.569048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.309953"
                                 y3="-0.588641"
                                 z3="-1.402395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.580057"
                                 y3="2.600539"
                                 z3="0.383609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.894457"
                                 y3="1.887169"
                                 z3="-1.069389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-2.858738"
                                 y3="-2.76304"
                                 z3="0.266269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.191068"
                                 y3="-1.459013"
                                 z3="-2.048482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.290912"
                                 y3="0.312384"
                                 z3="-2.018447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.273676"
                                 y3="-0.655265"
                                 z3="-0.896638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.535524"
                                 y3="-2.46335"
                                 z3="2.125449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.994725"
                                 y3="-2.199097"
                                 z3="-1.013965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.034059"
                                 y3="-2.508113"
                                 z3="-0.969288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.755752"
                                 y3="-1.810883"
                                 z3="-2.003883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.340155"
                                 y3="-3.028144"
                                 z3="-0.745277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.255491"
                                 y3="0.29638"
                                 z3="1.592901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a33"
                                 x3="0.175972"
                                 y3="3.122397"
                                 z3="-0.114918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.620077"
                                 y3="2.527457"
                                 z3="1.60017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.713683"
                                 y3="2.746377"
                                 z3="-1.370594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.043786"
                                 y3="2.328098"
                                 z3="-2.040648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.113171"
                                 y3="3.653803"
                                 z3="-1.820826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.533389"
                                 y3="2.02772"
                                 z3="-1.251301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C14H19O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.1468000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19O5/c1-14(13(15)16)7-9-6-10(17-2)4-5-11(9)12(18-3)8-19-14/h4-6,11-12,15H,7-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,28,35,2,1,4,7,10,5,3,6,11,13,8,12,23,16,33,9/CRV:4.3,5.3,6.3,9.3,10.3,13.3,16.1/rA:38C3C3C3C3C3CCCOCCOC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5122475 0.3146068 0.2375215</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">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 456 RedAO= T EigKep= 2.05D-04 NBF= 456</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456</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= 5 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38.</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="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">-920.725152870310</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-920.725152870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.174247107984e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.316190225096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.884979638946e+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">NGot=  2147483648 LenX=  2147019971 LenY=  2146793871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</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=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283)</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="8">11493 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2147483648 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.18D+02 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.15D+01 5.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 2.15D-01 5.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.57D-03 3.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 8.87D-06 2.30D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 3.56D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.13D-10 6.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 3.54D-13 5.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.29D-15 4.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 4.89D-16 1.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.74D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 772 with 117 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 216.00 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">256.806 -25.743 209.599 7.235 23.016 181.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">228.102 -19.161 195.313 2.013 21.184 176.719</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /share/apps/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18455.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-12-13T15:46:09.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-19.72647 -19.68621 -19.65124 -19.64466 -19.63425 -10.69538 -10.69415 -10.63903 -10.63274 -10.62402 -10.61491 -10.60740 -10.60188 -10.59465 -10.58791 -10.58717 -10.58423 -10.57969 -10.53815 -1.27358 -1.26208 -1.19505 -1.18185 -1.16513 -1.01936 -0.94753 -0.92753 -0.90494 -0.86776 -0.83322 -0.82363 -0.80087 -0.77256 -0.73318 -0.73058 -0.69104 -0.67459 -0.64676 -0.64161 -0.62519 -0.60714 -0.60328 -0.59909 -0.58523 -0.58065 -0.56486 -0.56168 -0.54883 -0.54236 -0.53451 -0.52555 -0.51780 -0.50982 -0.50358 -0.49664 -0.48347 -0.47709 -0.47309 -0.46677 -0.45951 -0.45241 -0.43690 -0.42612 -0.41901 -0.41327 -0.40717 -0.38417 -0.37561 -0.36867 -0.35578 -0.33374</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="385">-0.09540 -0.01346 0.02958 0.05497 0.07145 0.07694 0.07814 0.09201 0.09811 0.10354 0.10816 0.11763 0.12597 0.12760 0.13216 0.13669 0.14180 0.15003 0.15107 0.15622 0.15878 0.17059 0.18034 0.18277 0.18926 0.20334 0.21528 0.22050 0.23055 0.24621 0.25245 0.25645 0.26710 0.28296 0.29363 0.29696 0.30478 0.31328 0.31868 0.33357 0.33959 0.34131 0.34711 0.36358 0.36610 0.38243 0.38646 0.39289 0.39764 0.41138 0.41215 0.42788 0.42962 0.44350 0.44891 0.46421 0.47213 0.47303 0.48064 0.49138 0.49666 0.50829 0.51416 0.51830 0.52266 0.53354 0.54104 0.54734 0.55301 0.56195 0.56559 0.56869 0.57868 0.58472 0.58949 0.60489 0.60821 0.61491 0.61649 0.62088 0.62447 0.62947 0.63731 0.64236 0.64757 0.65287 0.65663 0.65760 0.66464 0.67180 0.67713 0.68218 0.68969 0.70048 0.70614 0.71077 0.72354 0.72499 0.74339 0.74941 0.76214 0.77356 0.78282 0.79849 0.80701 0.82601 0.85200 0.86192 0.86686 0.87810 0.89540 0.90669 0.91486 0.91734 0.93876 0.95658 0.96778 0.97691 0.98343 0.99345 1.00974 1.01938 1.05234 1.06758 1.07596 1.07748 1.10344 1.10650 1.11649 1.13752 1.14058 1.15327 1.16881 1.19048 1.19212 1.21365 1.23307 1.23495 1.25355 1.26740 1.28480 1.29271 1.32145 1.34838 1.36097 1.37144 1.38014 1.40376 1.40496 1.41674 1.42580 1.44219 1.44620 1.46501 1.46885 1.47088 1.48057 1.48718 1.49215 1.49707 1.50088 1.50872 1.51572 1.52318 1.53070 1.54100 1.55053 1.55498 1.56001 1.57807 1.58219 1.58575 1.59329 1.60090 1.60826 1.61735 1.62089 1.62840 1.63731 1.64814 1.66426 1.66963 1.67667 1.68346 1.68778 1.69488 1.70425 1.71301 1.71801 1.72859 1.73729 1.75170 1.76112 1.76501 1.76608 1.77139 1.79009 1.80259 1.81070 1.81974 1.84640 1.85925 1.86762 1.87049 1.88648 1.90137 1.90897 1.91346 1.92952 1.93936 1.94231 1.95735 1.97510 1.98211 1.99546 2.00635 2.01925 2.02313 2.02457 2.03891 2.06385 2.07193 2.08941 2.09521 2.09767 2.13761 2.14285 2.14789 2.16749 2.17360 2.18565 2.18918 2.19091 2.21623 2.25398 2.28253 2.29606 2.30788 2.33756 2.34862 2.35754 2.35955 2.37729 2.38617 2.40828 2.42290 2.43317 2.44309 2.45839 2.46764 2.48285 2.50197 2.50754 2.51339 2.51658 2.52489 2.53855 2.54852 2.55742 2.56617 2.57405 2.57687 2.58907 2.59440 2.60183 2.62333 2.63334 2.64156 2.65403 2.65674 2.68308 2.68997 2.70522 2.71741 2.72176 2.75925 2.76259 2.78479 2.79984 2.82325 2.83667 2.84772 2.85645 2.87193 2.87818 2.90920 2.91245 2.93847 2.95412 2.97285 2.98027 2.98977 3.01609 3.02598 3.03300 3.04690 3.06416 3.07554 3.09321 3.10310 3.12393 3.13679 3.15165 3.15788 3.20281 3.22724 3.23797 3.24124 3.26701 3.28149 3.29038 3.31151 3.34343 3.35470 3.37745 3.39645 3.40277 3.41986 3.48521 3.50038 3.51313 3.55002 3.57123 3.66263 3.68075 3.70143 3.79306 3.80010 3.81811 3.82125 3.83090 3.83838 3.84444 3.85669 3.88869 3.91406 3.95618 3.98258 4.02287 4.05235 4.07054 4.07477 4.12564 4.14512 4.17311 4.18494 4.27426 4.31419 4.36937 4.43171 4.75339 4.94108 4.96395 5.03253 5.13082 5.15364 5.20741 5.32616 5.33651 5.34400 5.43954 5.65003 5.75839 5.83153 5.83788 5.84554 23.60400 23.77801 23.82784 23.84065 23.86483 23.90497 23.92754 23.94301 23.96249 23.97331 24.01231 24.03302 24.18069 24.26488 49.96627 49.97616 50.01862 50.07266 50.10771</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H O H C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.004594 -0.098564 0.283656 -0.094698 -0.004458 -0.313393 -0.303673 -0.102223 -0.393582 -0.045747 -0.011610 -0.375185 0.506702 0.201070 0.190198 -0.304603 0.204158 0.240205 0.221113 -0.303772 0.188317 0.168485 -0.373178 0.161412 0.162676 0.166290 0.316831 -0.231128 0.195087 0.190888 0.190532 0.290841 -0.373309 0.208131 -0.217163 0.151903 0.170891 0.141497</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 16 20 23 28 33 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">C C C C C C C C O C C O C O C O C O C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.196476 0.091634 0.283656 0.109459 -0.004458 -0.022552 0.157645 -0.102223 -0.393582 0.311055 0.196520 -0.058355 0.506702 -0.304603 0.186606 -0.373178 0.345380 -0.373309 0.247127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.09767887e+00 -5.90423773e-01 -7.82164253e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56806460e+02 -2.57431456e+01 2.09598961e+02 7.23514311e+00 2.30162436e+01 1.81601378e+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">-15.9132 0.0005 0.0009 0.0011 6.9988 27.2731 49.0380 52.9538 85.2351</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">48.6095 52.1053 84.9607 96.6710 141.4985 156.4515 170.1185 176.1163 200.6753 218.3202 242.2121 248.9662 266.2284 273.8796 298.4770 304.7577 322.4818 330.5977 354.3655 383.4176 400.6793 426.6944 448.6460 486.3553 512.5609 531.2358 562.4119 581.0407 594.5441 614.3523 630.9594 664.2951 709.5563 742.8387 764.4746 802.7786 811.3673 851.7810 875.7366 901.8724 924.7852 939.4727 973.0854 989.2652 1002.8594 1013.1239 1039.9920 1056.8849 1090.2453 1094.7474 1106.6981 1136.4692 1156.7372 1170.8982 1184.5364 1186.0150 1195.7011 1201.4209 1205.6535 1216.8388 1221.0478 1224.2744 1245.2482 1280.9371 1300.4549 1315.8973 1355.5458 1366.0674 1377.5625 1397.0435 1414.7846 1420.1074 1432.8850 1439.9394 1462.7588 1475.2866 1480.2866 1488.6962 1491.9188 1501.6137 1503.4610 1512.4471 1515.2266 1526.8069 1536.3046 1562.1084 1589.4699 1691.1490 1875.5740 2950.1018 3043.4617 3069.5338 3078.8482 3090.2331 3100.3481 3103.1782 3113.3307 3126.3520 3152.6141 3161.9800 3164.7800 3169.0555 3181.2981 3204.8259 3223.6143 3240.3915 3244.3401 3749.4699</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">9.9693 4.9937 5.0174 4.8691 3.6892 3.2729 3.3233 2.6444 2.5713 1.7235 1.4256 1.7165 1.8420 3.3538 2.4019 2.3004 4.7910 3.5567 4.1760 2.7936 4.4813 4.3231 3.3121 3.0253 3.9052 4.3289 3.2333 2.2904 1.8138 4.2442 2.7041 2.9458 3.5920 3.5997 3.6383 3.6052 3.1186 2.0724 2.3378 1.6900 2.5436 2.5885 1.7580 2.2608 1.3714 2.5488 3.5989 1.9207 2.2793 1.9694 3.5131 2.9997 2.0887 1.8563 1.9779 1.2803 1.5805 1.8742 2.4551 2.0025 1.4186 1.8257 1.7864 1.5077 1.4359 1.2683 1.5116 2.1350 1.3909 1.3785 2.2248 1.5491 1.6579 1.3509 1.1799 1.1903 1.0552 1.0888 1.1054 1.0411 1.0568 1.1375 4.2112 1.0755 1.0938 2.6223 6.2112 6.6723 11.1188 1.0744 1.0367 1.0652 1.0362 1.0319 1.0796 1.0763 1.0916 1.0976 1.1059 1.1039 1.1012 1.1043 1.1102 1.0923 1.1059 1.0976 1.0920 1.0650</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0139 0.0080 0.0213 0.0268 0.0435 0.0472 0.0567 0.0483 0.0610 0.0484 0.0493 0.0627 0.0769 0.1482 0.1261 0.1259 0.2936 0.2290 0.3090 0.2420 0.4239 0.4637 0.3928 0.4216 0.6045 0.7198 0.6026 0.4556 0.3778 0.9438 0.6343 0.7659 1.0655 1.1703 1.2528 1.3689 1.2096 0.8859 1.0563 0.8099 1.2817 1.3461 0.9808 1.3036 0.8126 1.5414 2.2934 1.2641 1.5962 1.3906 2.5351 2.2827 1.6466 1.4994 1.6352 1.0611 1.3314 1.5939 2.1026 1.7470 1.2461 1.6122 1.6321 1.4576 1.4307 1.2940 1.6365 2.3475 1.5551 1.5851 2.6238 1.8406 2.0055 1.6503 1.4874 1.5264 1.3623 1.4218 1.4496 1.3831 1.4075 1.5331 5.6965 1.4772 1.5210 3.7701 9.2454 11.2433 23.0451 5.5092 5.6575 5.9133 5.7873 5.8059 6.1139 6.1065 6.2338 6.3208 6.4762 6.5030 6.4984 6.5342 6.6202 6.6100 6.7712 6.7905 6.7724 8.8215</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.8099 0.9429 2.0155 1.8033 1.6687 0.7512 0.7754 1.0977 12.2967 5.4276 1.3408 5.2008 0.4861 10.0330 11.5628 2.1335 3.3116 2.7590 1.7130 3.1693 3.0309 25.9827 15.7405 16.1565 11.6827 26.8628 13.2434 15.6212 91.5635 45.2605 79.1992 33.7785 11.3448 12.9285 39.3855 14.9355 28.1394 81.4085 17.1142 81.2023 42.1475 9.9140 11.8120 8.1980 32.0524 20.5257 39.3891 37.2811 152.7411 109.5694 16.8750 91.1797 151.1209 149.1991 121.8274 0.7657 4.6578 57.8394 78.3561 73.3336 5.1330 101.5223 60.2791 106.1685 33.2679 26.7131 141.7580 206.2891 28.8449 127.2772 73.7122 13.8559 64.5390 32.8483 68.6321 126.1178 16.8528 2.2112 13.6921 22.4153 23.4219 13.0817 330.3267 10.4276 23.4014 623.8332 259.0229 512.2882 505.1791 163.8149 37.3406 13.5974 5.2701 12.9979 10.8464 12.9818 66.0782 2.3455 17.2951 20.0305 17.7340 9.5812 4.6211 0.7039 4.6632 4.0340 5.2807 235.7899</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">-0.02 -0.07 0.03 -0.02 -0.05 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 -0.00 -0.02 -0.04 0.01 -0.03 -0.01 0.00 -0.02 0.01 0.02 -0.03 0.05 -0.04 0.02 0.02 -0.05 0.02 -0.02 -0.00 -0.39 0.26 0.30 0.03 0.03 0.04 -0.03 -0.09 0.06 -0.02 -0.06 0.02 -0.01 0.02 -0.07 -0.02 0.00 -0.04 -0.02 -0.00 0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.02 0.04 0.05 -0.08 0.06 0.00 -0.05 0.42 -0.16 -0.18 -0.01 -0.07 0.06 -0.02 -0.06 -0.01 -0.02 -0.02 0.02 -0.32 0.24 0.28 0.00 0.06 -0.12 0.01 0.09 -0.16 -0.04 0.09 -0.10 0.04 0.03 -0.13 -0.05 -0.03 0.00 0.06 -0.03 0.02 -0.01 -0.02 -0.00 0.08 -0.03 0.03 0.08 -0.01 0.02 0.10 -0.03 0.04 0.06 -0.05 0.03 0.05 0.07 -0.09 0.02 0.01 -0.06 -0.02 -0.05 0.00 -0.02 0.00 -0.02 0.00 0.06 -0.05 0.03 0.07 -0.05 -0.00 0.08 -0.05 0.02 0.01 0.00 0.02 -0.02 0.04 -0.04 0.01 0.06 -0.03 0.04 0.02 0.07 0.01 -0.02 0.11 -0.02 -0.04 0.08 0.11 -0.13 0.03 0.00 -0.07 -0.06 -0.15 0.08 -0.05 -0.02 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</module>
