<?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-NODE5</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">FAZA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cis-9-t frequency and population</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Mar-2023</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">30</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">301</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H16Cl2MoO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H16Cl2MoO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3PW91</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">ub3pw91</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#scrf</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">def2svp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">integral=ultrafinegrid</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(calcall,ts,noeigen)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(solvent=o-xylene)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.17282"
                        y3="1.91766"
                        z3="0.0225"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.95963"
                        y3="3.05493"
                        z3="0.86644"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.16739"
                        y3="0.82228"
                        z3="0.54344"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.98364"
                        y3="1.54937"
                        z3="1.03631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.88008"
                        y3="2.35446"
                        z3="-1.41983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63466"
                        y3="1.46791"
                        z3="0.13412"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68498"
                        y3="0.0305"
                        z3="1.75438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.33931"
                        y3="-0.13338"
                        z3="-0.53907"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.88033"
                        y3="3.37592"
                        z3="1.79839"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.48364"
                        y3="3.23887"
                        z3="-1.63804"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.16806"
                        y3="2.62644"
                        z3="-1.55354"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.13904"
                        y3="1.56976"
                        z3="-2.13656"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.28369"
                        y3="2.24225"
                        z3="-0.28434"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.80377"
                        y3="0.54415"
                        z3="-0.42849"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.92947"
                        y3="1.30233"
                        z3="1.17227"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.13485"
                        y3="-0.56278"
                        z3="2.16695"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.05094"
                        y3="0.69649"
                        z3="2.53606"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.48463"
                        y3="-0.64862"
                        z3="1.44653"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.00302"
                        y3="-0.8796"
                        z3="-0.0955"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5081"
                        y3="-0.65234"
                        z3="-0.99819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88862"
                        y3="0.39844"
                        z3="-1.31696"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="1.00919"
                        y3="3.3166"
                        z3="1.65917"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.38565"
                        y3="3.21015"
                        z3="2.65635"/>
                  <atom elementType="Cl"
                        id="a24"
                        x3="0.17928"
                        y3="5.52555"
                        z3="2.24483"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="1.93924"
                        y3="4.28474"
                        z3="-0.25227"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.12006"
                        y3="2.79964"
                        z3="3.38014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.34832"
                        y3="3.05476"
                        z3="4.18677"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.30349"
                        y3="3.58557"
                        z3="2.79384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.30287"
                        y3="4.55352"
                        z3="2.86611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.31784"
                        y3="3.24057"
                        z3="3.26876"/>
               </atomArray>
               <bondArray/>
               <formula concise="C6H16Cl2MoO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.9072</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/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=ts-15-16.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=58Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=32</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=ts-15-16.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># freq=noraman ub3pw91 #scrf def2svp gfinput integral=ultrafinegrid sc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=4,38=1,40=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=43,7=101,11=2,24=10,25=1,30=1,70=2,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5,53=158/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=4/3(3)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,9=1,25=1,44=-1/16</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=43,7=101,11=2,25=1,30=1,70=5,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3</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=2,32=2,38=5,53=158/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=4/3(-8)</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=2,18=1,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,9=1,25=1,44=-1/16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cis-9-t frequency and population</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H30        and O28        Dist= 2.17D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H9         and O2         Dist= 2.55D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H30        and O26        Dist= 2.42D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 6 9 22 4 7 8 22 10 11 12 13 14 15 16 17 18 19 20 21 28 23 24 25 26 27 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4322 1.5755 1.5352 1.5335 1.3488 2.1385 1.4479 1.5366 1.5303 1.874 1.0927 1.0911 1.0938 1.0936 1.0947 1.0918 1.0928 1.0902 1.0934 1.0928 1.0946 1.0907 1.1018 1.703 2.4313 2.3358 2.1223 0.967 1.2812 0.9706 1.1472</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 5 1 1 9 1 1 1 4 4 7 3 1 1 1 10 10 11 1 1 1 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 2 2 2 4 4 4 4 23 23 23 24 24 22 22 27 9 9 29 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 28 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 5 6 5 6 6 9 22 22 4 7 8 7 8 8 22 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 28 4 23 24 25 26 23 24 25 26 24 25 26 25 26 27 30 30 29 30 30 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">105.2045 107.4161 109.3844 112.7543 112.3566 109.4874 119.6386 116.9146 110.0714 105.7084 113.8203 114.3051 104.9671 106.928 110.3161 126.6942 108.2137 111.6691 111.4906 107.7205 108.6027 109.0233 109.2828 110.9361 111.7818 108.0081 108.1174 108.6005 108.9385 111.3057 110.1522 108.2273 108.5274 109.6222 109.9021 109.6595 111.5152 108.4637 108.4563 108.7787 158.704 75.454 162.462 83.4657 96.5427 77.3451 98.4352 158.7824 97.1408 91.8656 101.0483 100.5587 86.5618 87.5048 81.0456 110.7576 110.0668 115.7556 104.8793 89.2446 105.5764 160.5119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">173.8878</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.0316</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">3 3 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 22 1 1 1 1 1 9 9 9 9 9 1 7 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 3 3 2 2 2 2 4 4 23 23 24 24 22 27 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 22 22 22 22 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 22 22 22 22 22 22 22 22 22 22 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 22 28 28 26 26 26 26 26 26 26 26 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">9 22 9 22 9 22 4 7 8 4 7 8 4 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 28 28 4 23 24 25 26 4 23 24 25 26 22 22 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 25 26 29 30 27 30 27 30 27 30 27 30 28 28 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-106.8356 30.1898 132.8117 -90.1628 14.0603 151.0858 -31.8946 82.7777 -149.2107 84.8704 -160.4573 -32.4457 -150.8204 -36.1481 91.8634 -53.7162 64.6779 -173.088 -169.1604 -50.7663 71.4678 64.9689 -176.637 -54.4029 66.2889 -174.7295 -53.3533 -177.2665 -58.2849 63.0913 -51.1683 67.8133 -170.8105 121.6353 -18.0385 -15.1569 -86.6069 167.2722 80.5539 -110.4777 125.7343 54.2842 -51.8367 -138.555 30.4135 25.1263 -95.5013 147.3028 -169.1905 -49.931 71.8774 -54.08 65.1796 -173.0121 60.7775 -179.9629 -58.1546 -178.1788 -59.0347 61.5145 65.2068 -175.649 -55.0998 -48.4058 70.7383 -168.7125 -7.5313 155.6822 -0.8499 -102.4723 68.8827 98.0384 -7.8855 -161.4694 -32.184 123.8893 -106.8253 25.5476 154.833 -76.2127 53.0727 28.5505 155.076 0.2783 -104.9652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">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="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">319</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">301</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">526</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">319</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">1520.8151833691</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module 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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 180</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="84">-0.01724 0.00127 0.00191 0.00295 0.00324 0.00376 0.00403 0.00438 0.00535 0.00603 0.00688 0.01052 0.01334 0.03140 0.03312 0.03439 0.03820 0.04098 0.04193 0.04220 0.04282 0.04309 0.04383 0.04420 0.04513 0.04533 0.04672 0.05121 0.05447 0.05611 0.06068 0.06624 0.07110 0.07474 0.07605 0.08073 0.08612 0.09030 0.09544 0.10914 0.11190 0.11751 0.11783 0.11885 0.12089 0.12273 0.12900 0.13798 0.13870 0.13964 0.14308 0.14376 0.14581 0.14862 0.15373 0.16023 0.16973 0.18140 0.20317 0.22211 0.24288 0.25117 0.25446 0.26343 0.27526 0.28261 0.29346 0.32145 0.34251 0.34400 0.34414 0.34524 0.34572 0.34636 0.34673 0.34761 0.34931 0.34991 0.35207 0.35303 0.36456 0.51079 0.53426 0.56156</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">1.186058838e-10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00014699 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.68665 2.98767 2.89393 2.88998 2.61978 3.99563 2.70872 2.89312 2.88239 3.49084 2.07809 2.07564 2.07837 2.07934 2.08028 2.07558 2.07774 2.07420 2.07730 2.07763 2.07956 2.07335 2.04584 3.16011 4.52831 4.36444 3.94422 1.82635 2.41428 1.83790 2.16453 1.82723 1.88081 1.91580 1.96687 1.96536 1.90437 2.12734 2.05426 1.91705 1.83331 1.98310 1.99809 1.83810 1.87620 1.92230 2.24044 1.89075 1.95057 1.95434 1.87487 1.88806 1.90250 1.91008 1.94089 1.95746 1.87737 1.88406 1.89140 1.90255 1.94405 1.93324 1.88537 1.88858 1.90859 1.91669 1.92357 1.94959 1.88775 1.88788 1.89694 2.74316 1.30893 2.81665 1.46632 1.71722 1.34274 1.71704 2.77520 1.68313 1.62493 1.77177 1.73926 1.50483 1.51522 1.42507 1.97738 1.93693 2.05855 1.78545 1.55188 1.79472 2.78826 3.05996 3.33946 -1.93944 0.52296 2.24611 -1.57468 0.17413 2.63653 -0.52251 1.47737 -2.57633 1.51673 -2.76658 -0.53709 -2.60302 -0.60313 1.62635 -0.97010 1.09211 -3.05081 -2.97725 -0.91504 1.22522 1.10918 -3.11180 -0.97153 1.15414 -3.05735 -0.93626 -3.10087 -1.02918 1.09191 -0.90324 1.16845 -2.99365 2.25211 -0.25687 -0.28225 -1.52411 2.86523 1.36641 -1.97305 2.25646 1.01460 -0.87925 -2.37806 0.56566 0.39390 -1.70489 2.52878 -2.96463 -0.88592 1.24246 -0.96760 1.11111 -3.04370 1.05044 3.12915 -1.02566 -3.12443 -1.04644 1.06420 1.12954 -3.07566 -0.96502 -0.86436 1.21362 -2.95892 -0.10033 2.73091 -0.08399 -1.79320 1.21889 1.54304 -0.25284 -2.96155 -0.59905 2.03332 -1.88737 0.31936 2.68185 -1.46496 0.89754 0.39651 2.71899 0.16607 -1.62059</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">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 0.00000 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 -0.00000 -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 -0.00000 -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 0.00000 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 -0.00000 -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 0.00000 -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>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00001 0.00004 -0.00001 0.00000 0.00012 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00016 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 -0.00010 -0.00012 -0.00010 -0.00012 -0.00014 -0.00012 -0.00010 -0.00012 -0.00011 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00013 -0.00014 0.00006 0.00009 0.00004 0.00004 0.00005 0.00004 0.00007 0.00002 0.00002 0.00002 -0.00018 -0.00020 -0.00018 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00008 0.00010 0.00002 0.00010 0.00009 0.00008 0.00009 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00000 0.00004 -0.00024 -0.00018 0.00020 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00001 0.00004 -0.00001 0.00000 0.00012 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00016 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 -0.00010 -0.00012 -0.00010 -0.00012 -0.00014 -0.00012 -0.00010 -0.00012 -0.00011 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00013 -0.00014 0.00006 0.00009 0.00004 0.00004 0.00005 0.00004 0.00007 0.00002 0.00002 0.00002 -0.00018 -0.00020 -0.00018 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00008 0.00010 0.00002 0.00010 0.00009 0.00008 0.00009 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00000 0.00004 -0.00024 -0.00018 0.00020 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.68664 2.98770 2.89392 2.88998 2.61990 3.99562 2.70870 2.89312 2.88240 3.49083 2.07809 2.07563 2.07837 2.07934 2.08028 2.07558 2.07774 2.07420 2.07730 2.07763 2.07956 2.07335 2.04583 3.16011 4.52834 4.36445 3.94421 1.82635 2.41427 1.83791 2.16455 1.82726 1.88078 1.91581 1.96689 1.96533 1.90437 2.12730 2.05430 1.91705 1.83333 1.98311 1.99808 1.83808 1.87619 1.92230 2.24047 1.89075 1.95055 1.95436 1.87487 1.88806 1.90252 1.91008 1.94088 1.95746 1.87737 1.88407 1.89140 1.90255 1.94403 1.93325 1.88537 1.88858 1.90858 1.91668 1.92358 1.94959 1.88775 1.88788 1.89694 2.74310 1.30893 2.81668 1.46633 1.71719 1.34276 1.71704 2.77522 1.68311 1.62495 1.77177 1.73926 1.50484 1.51522 1.42508 1.97742 1.93694 2.05854 1.78545 1.55191 1.79470 2.78828 3.05995 3.33945 -1.93960 0.52280 2.24593 -1.57486 0.17396 2.63636 -0.52232 1.47757 -2.57613 1.51691 -2.76639 -0.53690 -2.60283 -0.60294 1.62655 -0.97020 1.09199 -3.05091 -2.97737 -0.91518 1.22510 1.10908 -3.11192 -0.97164 1.15410 -3.05740 -0.93632 -3.10090 -1.02921 1.09187 -0.90327 1.16842 -2.99368 2.25198 -0.25701 -0.28219 -1.52402 2.86527 1.36645 -1.97300 2.25650 1.01467 -0.87923 -2.37804 0.56569 0.39371 -1.70509 2.52859 -2.96464 -0.88593 1.24244 -0.96759 1.11112 -3.04369 1.05043 3.12914 -1.02568 -3.12446 -1.04648 1.06416 1.12949 -3.07571 -0.96507 -0.86439 1.21359 -2.95895 -0.10025 2.73101 -0.08397 -1.79310 1.21898 1.54312 -0.25274 -2.96155 -0.59902 2.03331 -1.88734 0.31935 2.68189 -1.46496 0.89758 0.39627 2.71881 0.16627 -1.62039</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">0.000008 0.000001 0.000455 0.000147</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">-2.672814e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 6 9 22 4 7 8 22 10 11 12 13 14 15 16 17 18 19 20 21 28 23 24 25 26 27 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4217 1.581 1.5314 1.5293 1.3863 2.1144 1.4334 1.531 1.5253 1.8473 1.0997 1.0984 1.0998 1.1003 1.1008 1.0983 1.0995 1.0976 1.0993 1.0994 1.1005 1.0972 1.0826 1.6723 2.3963 2.3096 2.0872 0.9665 1.2776 0.9726 1.1454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 5 1 1 9 1 1 1 4 4 7 3 1 1 1 10 10 11 1 1 1 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 2 2 2 4 4 4 4 23 23 23 24 24 22 22 27 9 9 29 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 28 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 5 6 5 6 6 9 22 22 4 7 8 7 8 8 22 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 28 4 23 24 25 26 23 24 25 26 24 25 26 25 26 27 30 30 29 30 30 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">104.6928 107.7624 109.7673 112.6934 112.6069 109.1122 121.8876 117.7006 109.8391 105.0408 113.6232 114.482 105.3152 107.4981 110.1396 128.3679 108.3321 111.7594 111.9757 107.4222 108.1779 109.0055 109.4394 111.2046 112.1541 107.5656 107.9488 108.3694 109.0083 111.3856 110.7664 108.0237 108.2075 109.354 109.8181 110.2124 111.7032 108.1603 108.1673 108.6865 157.1714 74.9961 161.3823 84.014 98.3895 76.9333 98.3792 159.0074 96.4365 93.1017 101.5151 99.6521 86.2206 86.816 81.6503 113.2958 110.9779 117.946 102.2987 88.9164 102.8299 159.7557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.3228</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 22 1 1 1 1 1 9 9 9 9 9 1 7 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 3 3 2 2 2 2 4 4 23 23 24 24 22 27 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 22 22 22 22 22 22 22 22 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 22 22 22 22 22 22 22 22 22 22 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 22 28 28 26 26 26 26 26 26 26 26 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 22 9 22 9 22 4 7 8 4 7 8 4 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 28 28 4 23 24 25 26 4 23 24 25 26 22 22 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 25 26 29 30 27 30 27 30 27 30 27 30 28 28 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-111.122 29.9633 128.6924 -90.2223 9.977 151.0623 -29.9379 84.647 -147.6129 86.902 -158.5132 -30.773 -149.1418 -34.557 93.1832 -55.5826 62.5732 -174.7986 -170.584 -52.4282 70.2 63.5512 -178.293 -55.6648 66.1276 -175.1734 -53.6439 -177.6666 -58.9676 62.5618 -51.752 66.9471 -171.5235 129.0362 -14.7174 -16.1719 -87.3252 164.1653 78.2894 -113.0474 129.2857 58.1324 -50.3771 -136.2531 32.4101 22.5685 -97.6832 144.8882 -169.8608 -50.7593 71.1875 -55.4393 63.6622 -174.3909 60.1857 179.2872 -58.7659 -179.0165 -59.9568 60.974 64.718 -176.2223 -55.2915 -49.5244 69.5353 -169.5338 -5.7486 156.4695 -4.8124 -102.7431 69.8371 88.4099 -14.4865 -169.6842 -34.3231 116.5004 -108.1384 18.2977 153.6588 -83.9359 51.4252 22.7183 155.7864 9.5152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.172821"
                                 y3="1.917663"
                                 z3="0.022501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.959627"
                                 y3="3.054934"
                                 z3="0.866437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.167389"
                                 y3="0.822284"
                                 z3="0.543437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.98364"
                                 y3="1.549369"
                                 z3="1.036309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.880078"
                                 y3="2.354459"
                                 z3="-1.419831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.634658"
                                 y3="1.467914"
                                 z3="0.134117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.684975"
                                 y3="0.030502"
                                 z3="1.754382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.339311"
                                 y3="-0.13338"
                                 z3="-0.539073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.880325"
                                 y3="3.375922"
                                 z3="1.798392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.483639"
                                 y3="3.238872"
                                 z3="-1.638036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.168064"
                                 y3="2.626442"
                                 z3="-1.553542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.139038"
                                 y3="1.569764"
                                 z3="-2.136558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.283689"
                                 y3="2.242249"
                                 z3="-0.284338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.803773"
                                 y3="0.544153"
                                 z3="-0.428486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.929465"
                                 y3="1.302332"
                                 z3="1.172268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.134849"
                                 y3="-0.562781"
                                 z3="2.16695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.050943"
                                 y3="0.696488"
                                 z3="2.536058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.484633"
                                 y3="-0.648618"
                                 z3="1.446527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.003016"
                                 y3="-0.879598"
                                 z3="-0.095498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.508099"
                                 y3="-0.652337"
                                 z3="-0.998186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.888617"
                                 y3="0.398443"
                                 z3="-1.316959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="1.009192"
                                 y3="3.316601"
                                 z3="1.659174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.385653"
                                 y3="3.21015"
                                 z3="2.656349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a24"
                                 x3="0.179276"
                                 y3="5.525545"
                                 z3="2.244834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="1.939241"
                                 y3="4.284737"
                                 z3="-0.252266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.12006"
                                 y3="2.799637"
                                 z3="3.380137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.348323"
                                 y3="3.054763"
                                 z3="4.186769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.303491"
                                 y3="3.585572"
                                 z3="2.793836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.30287"
                                 y3="4.553519"
                                 z3="2.866113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.317841"
                                 y3="3.240568"
                                 z3="3.268759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C6H16Cl2MoO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.9072</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.432154 0.000000 1.575475 2.390961 0.000000 2.411176 2.464116 1.447910 0.000000 1.535191 2.392491 2.590349 3.186572 0.000000 1.533525 2.420879 2.582982 3.729969 2.505847 0.000000 2.607447 3.164027 1.536620 2.367881 3.938841 2.914220 0.000000 2.609346 3.718608 1.530316 2.393456 2.907230 3.444099 2.517132 0.000000 2.404344 1.348799 3.321164 3.481287 3.521483 2.641841 3.552835 4.765053 0.000000 2.144664 2.565308 3.511586 4.011734 1.092742 2.757111 4.737088 3.987850 3.461962 0.000000 2.187293 2.703995 2.786545 2.921058 1.091080 3.470682 4.290564 2.945351 3.999135 1.763613 0.000000 2.187170 3.354981 2.947067 3.817494 1.093848 2.720885 4.208909 2.763725 4.392669 1.775724 1.779042 0.000000 2.157607 2.717720 3.523186 4.520430 2.660692 1.093591 3.975112 4.339888 2.755433 2.462912 3.697713 2.912470 0.000000 2.179432 3.373681 2.823564 4.183370 2.821449 1.094740 3.085135 3.217182 3.718959 3.235317 3.799144 2.596292 1.770488 0.000000 2.187783 2.654319 2.873141 3.923252 3.467843 1.091827 2.644644 3.959148 2.406762 3.706536 4.333358 3.771668 1.769356 1.775682 0.000000 3.530052 3.997133 2.155353 2.541648 4.733430 3.990777 1.092844 2.747499 4.439611 5.616938 4.900440 4.968975 5.056027 4.073953 3.722641 0.000000 2.797158 2.891062 2.183353 2.667617 4.292682 2.978686 1.090178 3.475330 2.900240 4.906527 4.683538 4.754336 3.915248 3.447338 2.399128 1.768644 0.000000 2.951419 3.785292 2.171234 3.330435 4.195231 2.743116 1.093358 2.744968 4.059224 4.962571 4.738970 4.228375 3.819635 2.584281 2.443146 1.774570 1.784510 0.000000 3.545823 4.500870 2.162056 2.679784 3.969764 4.335459 2.664517 1.092751 5.478132 5.052195 3.887847 3.841054 5.306357 4.077939 4.672521 2.443923 3.691596 2.935914 0.000000 2.844039 4.174273 2.160368 3.348427 3.058917 3.209334 2.841511 1.094625 5.092222 4.062338 3.393524 2.575210 4.073341 2.650710 3.794024 3.231020 3.821634 2.632538 1.774813 0.000000 2.889932 3.903866 2.180794 2.621360 2.639103 3.957633 3.470549 1.090724 5.122288 3.714664 2.353539 2.480951 4.676972 3.800574 4.646613 3.691848 4.323941 3.790186 1.771565 1.776674 0.000000 3.065437 2.138492 2.975034 1.873959 3.738359 4.361317 3.698339 4.145286 2.893477 4.134228 3.391955 4.698288 4.833249 5.155918 4.450548 4.008980 3.446458 4.689066 4.548296 5.011607 4.169838 0.000000 4.611986 3.797206 4.084645 2.710787 5.292679 5.882224 4.511370 5.057413 4.354554 5.780483 4.793913 6.171407 6.459560 6.599537 5.838899 4.420479 4.259479 5.597577 5.119608 6.053778 5.092543 1.703037 0.000000 4.447892 3.049754 5.013541 4.232908 4.960624 5.370076 5.584171 6.308659 3.010340 4.803211 4.778345 6.048368 5.400821 6.392143 5.352588 6.088986 4.991797 6.444081 6.868883 7.011126 6.283049 2.431294 3.224670 0.000000 3.919626 3.341758 4.130329 3.171094 3.610781 5.385567 5.386247 4.707631 4.429473 3.838007 2.753240 4.516352 5.608189 6.043112 5.884585 5.710242 5.439805 6.240737 5.250852 5.560627 4.164212 2.335783 3.132740 3.297361 0.000000 3.627658 2.662468 3.458183 2.876605 4.880113 4.316635 3.260417 4.916688 2.435684 5.218653 4.945119 5.743242 4.873152 5.176402 3.874192 3.583665 2.449949 4.182268 5.184410 5.588954 5.370835 2.122304 2.640263 2.968011 4.431771 0.000000 4.576899 3.568661 4.303927 3.548977 5.782159 5.276386 4.016263 5.700695 3.282432 6.108873 5.759090 6.663477 5.817430 6.126945 4.785616 4.148718 3.200664 4.958194 5.851977 6.431159 6.135061 2.625651 2.552850 3.147134 4.873283 0.967020 0.000000 3.426461 2.408820 4.154875 4.247382 4.614838 3.415882 4.042101 5.650070 1.101786 4.520381 5.091975 5.452359 3.498637 4.459133 2.869584 4.852558 3.159451 4.518200 6.262506 5.963450 6.102948 3.511933 4.706157 3.198286 5.269568 2.393494 3.042061 0.000000 4.038673 2.837034 4.886432 4.813964 5.022899 4.134591 4.930640 6.367373 1.644782 4.763066 5.417794 5.940035 4.028563 5.213473 3.719133 5.710326 4.068531 5.454078 7.015610 6.727180 6.704352 3.735830 4.881689 2.737128 5.271815 2.846925 3.319522 0.970642 0.000000 3.508461 2.435966 3.820866 3.625024 4.791628 3.834356 3.605327 5.350632 1.580091 4.909596 5.083272 5.660478 4.181590 4.811265 3.278622 4.217790 2.660907 4.298153 5.803479 5.832428 5.828803 2.830482 3.753910 2.917345 4.908817 1.281212 1.911379 1.147208 1.690043 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H16Cl2MoO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.836803"
                                 y3="0.207261"
                                 z3="-0.850472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.487271"
                                 y3="0.686644"
                                 z3="-0.854951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.066906"
                                 y3="-0.365834"
                                 z3="0.59892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.781421"
                                 y3="-0.87617"
                                 z3="1.027324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.945449"
                                 y3="-0.869797"
                                 z3="-1.939027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.788888"
                                 y3="1.363864"
                                 z3="-1.178348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.435368"
                                 y3="0.704394"
                                 z3="1.638174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.054307"
                                 y3="-1.533096"
                                 z3="0.665288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.251044"
                                 y3="2.014497"
                                 z3="-0.838717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.586673"
                                 y3="-0.442996"
                                 z3="-2.878817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.325191"
                                 y3="-1.73779"
                                 z3="-1.710285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.979987"
                                 y3="-1.197233"
                                 z3="-2.076946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.619787"
                                 y3="1.689885"
                                 z3="-2.208423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.833293"
                                 y3="1.047683"
                                 z3="-1.090564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.627783"
                                 y3="2.220172"
                                 z3="-0.520421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.387119"
                                 y3="0.261311"
                                 z3="2.636001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.741756"
                                 y3="1.544778"
                                 z3="1.604341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.454108"
                                 y3="1.061964"
                                 z3="1.465707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.184219"
                                 y3="-1.851922"
                                 z3="1.702388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.026749"
                                 y3="-1.215443"
                                 z3="0.275853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.704607"
                                 y3="-2.386464"
                                 z3="0.082919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="0.902409"
                                 y3="-0.321657"
                                 z3="0.419908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.821795"
                                 y3="-0.782081"
                                 z3="1.777507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a24"
                                 x3="2.553477"
                                 y3="0.920745"
                                 z3="-0.861342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="1.307018"
                                 y3="-2.128619"
                                 z3="-1.003842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="0.695929"
                                 y3="1.56946"
                                 z3="1.360768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.432905"
                                 y3="1.73401"
                                 z3="1.964852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.138163"
                                 y3="2.983713"
                                 z3="-0.487906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.945206"
                                 y3="3.130765"
                                 z3="-1.006755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.483359"
                                 y3="2.476951"
                                 z3="0.48169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C6H16Cl2MoO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.9072</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5786973 0.3900832 0.3420780</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-101.47492 -101.45847 -19.18214 -19.17657 -19.17189 -19.15287 -19.13342 -10.26245 -10.25153 -10.18530 -10.18220 -10.18111 -10.17000 -9.45088 -9.43400 -7.21273 -7.20854 -7.20792 -7.19623 -7.19150 -7.19102 -2.71824 -1.71973 -1.71137 -1.70627 -1.06388 -1.03446 -0.99192 -0.98722 -0.92725 -0.81020 -0.79850 -0.78085 -0.75781 -0.71804 -0.69041 -0.63388 -0.59480 -0.56741 -0.54150 -0.52331 -0.50075 -0.49297 -0.47908 -0.46375 -0.45224 -0.43799 -0.42633 -0.42590 -0.41802 -0.41777 -0.41075 -0.40680 -0.39547 -0.39168 -0.38685 -0.38446 -0.38158 -0.37330 -0.37028 -0.36042 -0.35241 -0.33330 -0.32240 -0.31680 -0.31403 -0.30375 -0.30211 -0.28915 -0.28679</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.15266 -0.11951 -0.10961 -0.04660 0.01789 0.03202 0.05346 0.06850 0.07895 0.08404 0.09474 0.10532 0.10820 0.12034 0.12514 0.12986 0.13455 0.14958 0.15373 0.16073 0.16350 0.17213 0.18566 0.19277 0.20118 0.20593 0.21278 0.23186 0.23732 0.24479 0.24655 0.27597 0.28474 0.32841 0.33369 0.35568 0.36631 0.37494 0.38940 0.39294 0.41890 0.43539 0.44305 0.45312 0.48246 0.49426 0.49462 0.51200 0.54092 0.55004 0.55985 0.57429 0.58259 0.59535 0.60299 0.61676 0.62704 0.63058 0.64115 0.65180 0.65273 0.66331 0.66742 0.67400 0.68282 0.69423 0.69873 0.70550 0.70838 0.71234 0.71874 0.71983 0.72880 0.74183 0.74868 0.75452 0.76477 0.76877 0.77320 0.78643 0.80309 0.80679 0.81597 0.83033 0.83516 0.83751 0.85505 0.88835 0.91016 0.92158 0.94241 0.96427 0.97197 0.98878 0.99928 1.00798 1.02545 1.03803 1.05047 1.06962 1.08553 1.08874 1.11375 1.12669 1.13644 1.14745 1.17133 1.19798 1.20206 1.22655 1.23043 1.23529 1.25334 1.28010 1.29062 1.31040 1.31274 1.33207 1.34454 1.35445 1.37266 1.37862 1.39974 1.41045 1.43142 1.45791 1.47672 1.50037 1.50187 1.51033 1.52279 1.52836 1.53126 1.54685 1.55376 1.59081 1.62197 1.63090 1.64039 1.65259 1.67738 1.70162 1.71856 1.72251 1.73882 1.74935 1.75814 1.77750 1.78389 1.78921 1.80209 1.80940 1.82691 1.83608 1.84078 1.84864 1.86443 1.87261 1.87915 1.90918 1.93375 1.95167 1.95998 1.97719 1.98188 1.99212 2.02555 2.03735 2.04814 2.07120 2.07916 2.09490 2.12391 2.15135 2.17198 2.19689 2.20740 2.23599 2.26317 2.28752 2.36965 2.39471 2.41260 2.42329 2.44896 2.46004 2.50067 2.51370 2.51543 2.56029 2.57360 2.60052 2.60923 2.67073 2.67994 2.69792 2.70976 2.73549 2.75456 2.77321 2.78619 2.79391 2.82425 2.82559 2.83974 2.85862 2.86553 2.89897 2.90473 2.91818 2.92747 2.93113 2.93677 2.95441 2.97276 2.99263 3.02589 3.02977 3.06277 3.09269 3.09700 3.16355 3.17555 3.19064 3.40789 3.42922 3.49895 3.68049 3.84485 3.96291 39.55245</array>
                  <array dataType="xsd:double" dictRef="g:betaocc" size="70">-101.47492 -101.45847 -19.18214 -19.17657 -19.17189 -19.15287 -19.13342 -10.26245 -10.25153 -10.18530 -10.18220 -10.18111 -10.17000 -9.45088 -9.43400 -7.21273 -7.20854 -7.20792 -7.19623 -7.19150 -7.19102 -2.71824 -1.71973 -1.71137 -1.70627 -1.06388 -1.03446 -0.99192 -0.98722 -0.92725 -0.81020 -0.79850 -0.78085 -0.75781 -0.71804 -0.69041 -0.63388 -0.59480 -0.56741 -0.54150 -0.52331 -0.50075 -0.49297 -0.47908 -0.46375 -0.45224 -0.43799 -0.42633 -0.42590 -0.41802 -0.41777 -0.41075 -0.40680 -0.39547 -0.39168 -0.38685 -0.38446 -0.38158 -0.37330 -0.37028 -0.36042 -0.35241 -0.33330 -0.32240 -0.31680 -0.31403 -0.30375 -0.30211 -0.28915 -0.28679</array>
                  <array dataType="xsd:double" dictRef="g:betavirt" size="231">-0.15266 -0.11951 -0.10961 -0.04660 0.01789 0.03202 0.05346 0.06850 0.07895 0.08404 0.09474 0.10532 0.10820 0.12034 0.12514 0.12986 0.13455 0.14958 0.15373 0.16073 0.16350 0.17213 0.18566 0.19277 0.20118 0.20593 0.21278 0.23186 0.23732 0.24479 0.24655 0.27597 0.28474 0.32841 0.33369 0.35568 0.36631 0.37494 0.38940 0.39294 0.41890 0.43539 0.44305 0.45312 0.48246 0.49426 0.49462 0.51200 0.54092 0.55004 0.55985 0.57429 0.58259 0.59535 0.60299 0.61676 0.62704 0.63058 0.64115 0.65180 0.65273 0.66331 0.66742 0.67400 0.68282 0.69423 0.69873 0.70550 0.70838 0.71234 0.71874 0.71983 0.72880 0.74183 0.74868 0.75452 0.76477 0.76877 0.77320 0.78643 0.80309 0.80679 0.81597 0.83033 0.83516 0.83751 0.85505 0.88835 0.91016 0.92158 0.94241 0.96427 0.97197 0.98878 0.99928 1.00798 1.02545 1.03803 1.05047 1.06962 1.08553 1.08874 1.11375 1.12669 1.13644 1.14745 1.17133 1.19798 1.20206 1.22655 1.23043 1.23529 1.25334 1.28010 1.29062 1.31040 1.31274 1.33207 1.34454 1.35445 1.37266 1.37862 1.39974 1.41045 1.43142 1.45791 1.47672 1.50037 1.50187 1.51033 1.52279 1.52836 1.53126 1.54685 1.55376 1.59081 1.62197 1.63090 1.64039 1.65259 1.67738 1.70162 1.71856 1.72251 1.73882 1.74935 1.75814 1.77750 1.78389 1.78921 1.80209 1.80940 1.82691 1.83608 1.84078 1.84864 1.86443 1.87261 1.87915 1.90918 1.93375 1.95167 1.95998 1.97719 1.98188 1.99212 2.02555 2.03735 2.04814 2.07120 2.07916 2.09490 2.12391 2.15135 2.17198 2.19689 2.20740 2.23599 2.26317 2.28752 2.36965 2.39471 2.41260 2.42329 2.44896 2.46004 2.50067 2.51370 2.51543 2.56029 2.57360 2.60052 2.60923 2.67073 2.67994 2.69792 2.70976 2.73549 2.75456 2.77321 2.78619 2.79391 2.82425 2.82559 2.83974 2.85862 2.86553 2.89897 2.90473 2.91818 2.92747 2.93113 2.93677 2.95441 2.97276 2.99263 3.02589 3.02977 3.06277 3.09269 3.09700 3.16355 3.17555 3.19064 3.40789 3.42922 3.49895 3.68049 3.84485 3.96291 39.55245</array>
                  <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">-4.4389 2.8912 0.3058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.2875 -112.8126 -115.4944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5964 2.1167 0.9463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2440 0.7189 -1.9629 7.5964 2.1167 0.9463</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.4589 16.4350 18.4065 28.3943 6.4693 12.3593 11.5107 14.5073 3.2738 5.0735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2450.4955 -1321.3932 -948.0395 5.9537 20.0975 62.7982 -20.6414 15.0225 -0.3939 -615.9479 -567.4065 -360.1255 7.6868 1.9902 22.5090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.184485"
                                 y3="1.904811"
                                 z3="0.04165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967205"
                                 y3="3.023004"
                                 z3="0.892357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.159135"
                                 y3="0.812113"
                                 z3="0.545878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.95014"
                                 y3="1.555353"
                                 z3="1.067141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.911033"
                                 y3="2.352304"
                                 z3="-1.397155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.638172"
                                 y3="1.443549"
                                 z3="0.154858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.677571"
                                 y3="-0.019118"
                                 z3="1.722378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.376966"
                                 y3="-0.104619"
                                 z3="-0.548984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.910868"
                                 y3="3.429406"
                                 z3="1.823076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.547136"
                                 y3="3.222337"
                                 z3="-1.61559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.132786"
                                 y3="2.665229"
                                 z3="-1.534832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.147367"
                                 y3="1.562944"
                                 z3="-2.125633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.30219"
                                 y3="2.223415"
                                 z3="-0.247176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.811482"
                                 y3="0.526374"
                                 z3="-0.428746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.932147"
                                 y3="1.252252"
                                 z3="1.195701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.148575"
                                 y3="-0.621366"
                                 z3="2.126926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.057243"
                                 y3="0.621652"
                                 z3="2.528621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.473391"
                                 y3="-0.703343"
                                 z3="1.395452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.06601"
                                 y3="-0.842259"
                                 z3="-0.113251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.450671"
                                 y3="-0.649364"
                                 z3="-1.027804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.919888"
                                 y3="0.457517"
                                 z3="-1.319061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="0.977611"
                                 y3="3.299698"
                                 z3="1.67454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.314903"
                                 y3="3.18921"
                                 z3="2.672483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a24"
                                 x3="0.192486"
                                 y3="5.508906"
                                 z3="2.169653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="1.96881"
                                 y3="4.211578"
                                 z3="-0.201644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-0.15276"
                                 y3="2.846826"
                                 z3="3.369693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.324658"
                                 y3="2.991835"
                                 z3="4.197397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.294936"
                                 y3="3.722782"
                                 z3="2.791825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.147574"
                                 y3="4.684127"
                                 z3="2.790631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.335701"
                                 y3="3.319017"
                                 z3="3.270191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C6H16Cl2MoO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.9072</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.421713 0.000000 1.581005 2.379299 0.000000 2.393820 2.420900 1.433392 0.000000 1.531400 2.386390 2.590930 3.189334 0.000000 1.529309 2.414687 2.587901 3.704153 2.493510 0.000000 2.604479 3.166595 1.530971 2.357485 3.925511 2.905249 0.000000 2.612429 3.696793 1.525295 2.386607 2.900829 3.461687 2.505682 0.000000 2.454690 1.386327 3.398533 3.502696 3.539733 2.693613 3.663806 4.832203 0.000000 2.147983 2.581830 3.522452 4.026446 1.099680 2.736591 4.733413 3.988540 3.464044 0.000000 2.190601 2.688722 2.801537 2.944512 1.098379 3.467819 4.297885 2.950183 4.004502 1.771730 0.000000 2.194394 3.357454 2.945729 3.820130 1.099828 2.727159 4.186982 2.755028 4.433838 1.781444 1.789656 0.000000 2.160926 2.718461 3.535463 4.500671 2.656444 1.100337 3.974509 4.364289 2.770584 2.439388 3.694904 2.933954 0.000000 2.183685 3.373400 2.840155 4.176874 2.807765 1.100836 3.078713 3.252508 3.782777 3.205524 3.803530 2.592910 1.775870 0.000000 2.193626 2.662439 2.881942 3.896223 3.466688 1.098349 2.641379 3.979354 2.485279 3.701736 4.341214 3.783284 1.778197 1.783336 0.000000 3.536524 4.006315 2.156215 2.550247 4.731241 3.989848 1.099491 2.734901 4.554381 5.626359 4.920410 4.953275 5.063292 4.075623 3.724040 0.000000 2.801377 2.907225 2.184981 2.652793 4.292814 2.968098 1.097618 3.472186 3.018270 4.917117 4.701492 4.749341 3.912861 3.439833 2.385288 1.777766 0.000000 2.952746 3.794072 2.178451 3.329114 4.177544 2.739513 1.099261 2.750113 4.177782 4.948006 4.744854 4.200046 3.822125 2.574953 2.447901 1.781165 1.792446 0.000000 3.554591 4.481681 2.161569 2.674939 3.970182 4.360937 2.662174 1.099435 5.555024 5.060286 3.897983 3.838453 5.338302 4.124031 4.699532 2.430817 3.691981 2.957032 0.000000 2.864615 4.176135 2.167344 3.348409 3.059144 3.250251 2.830582 1.100454 5.186140 4.066668 3.403531 2.566110 4.122305 2.704562 3.836384 3.211262 3.825123 2.630786 1.781555 0.000000 2.893886 3.877268 2.183581 2.626808 2.636018 3.975486 3.468344 1.097170 5.168977 3.717306 2.353737 2.479126 4.700348 3.836733 4.668384 3.692390 4.329047 3.800521 1.778974 1.785623 0.000000 3.047409 2.114399 2.958741 1.847275 3.728250 4.339195 3.708969 4.110256 2.895203 4.147926 3.378809 4.687554 4.813323 5.145130 4.439317 4.033199 3.470161 4.702088 4.512186 4.993770 4.128313 0.000000 4.562529 3.737473 4.036570 2.666306 5.260136 5.823978 4.488982 4.998275 4.316980 5.770962 4.768405 6.136283 6.403819 6.556533 5.784827 4.417137 4.240803 5.579779 5.056954 6.006260 5.033948 1.672257 0.000000 4.406127 3.025902 4.981983 4.173746 4.889173 5.347818 5.613920 6.239927 2.978009 4.752131 4.670468 5.984589 5.371059 6.371902 5.369453 6.130579 5.057266 6.478161 6.805292 6.968620 6.181972 2.396281 3.184098 0.000000 3.914541 3.351079 4.079620 3.114969 3.630378 5.386406 5.348269 4.613477 4.445580 3.916595 2.745827 4.519685 5.633676 6.040157 5.893180 5.665055 5.431290 6.209340 5.134602 5.492284 4.054853 2.309560 3.070118 3.234415 0.000000 3.609394 2.613725 3.480522 2.861126 4.852049 4.299027 3.347045 4.934336 2.412958 5.190216 4.916186 5.730289 4.836248 5.184732 3.872196 3.696435 2.544974 4.271463 5.217821 5.625840 5.370642 2.087193 2.587023 2.940401 4.372420 0.000000 4.552952 3.548687 4.280051 3.500459 5.764976 5.245730 4.024427 5.667353 3.290357 6.111265 5.744731 6.647503 5.787808 6.108606 4.758478 4.168102 3.211266 4.973753 5.816491 6.415776 6.099867 2.624106 2.515033 3.234945 4.852069 0.966462 0.000000 3.478733 2.420855 4.251813 4.266474 4.619627 3.502329 4.214427 5.740127 1.082614 4.498328 5.072693 5.492104 3.535278 4.566828 3.009513 5.028366 3.349353 4.713318 6.369853 6.091513 6.156008 3.483804 4.642150 3.124838 5.232524 2.385403 3.061403 0.000000 4.026044 2.784968 4.897478 4.728157 4.950150 4.205868 5.042081 6.360693 1.602035 4.681040 5.290143 5.908625 4.076335 5.300195 3.864857 5.819026 4.214400 5.605878 7.021438 6.775399 6.645534 3.595703 4.707699 2.557686 5.110932 2.773133 3.309800 0.972575 0.000000 3.527935 2.424357 3.884682 3.631667 4.785290 3.862527 3.737914 5.407458 1.561135 4.891309 5.066768 5.677515 4.176038 4.864044 3.335216 4.363113 2.811271 4.439931 5.876403 5.916425 5.859786 2.810318 3.701487 2.888278 4.875458 1.277581 1.929651 1.145422 1.659108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H16Cl2MoO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.827377"
                                 y3="0.283084"
                                 z3="-0.837011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.48254"
                                 y3="0.742258"
                                 z3="-0.794098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.069302"
                                 y3="-0.38208"
                                 z3="0.57671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.785952"
                                 y3="-0.87778"
                                 z3="0.979085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.942248"
                                 y3="-0.71933"
                                 z3="-1.989033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.767519"
                                 y3="1.4599"
                                 z3="-1.101634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.475756"
                                 y3="0.616935"
                                 z3="1.663281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.033561"
                                 y3="-1.563828"
                                 z3="0.562568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.17016"
                                 y3="2.092748"
                                 z3="-0.771812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.598153"
                                 y3="-0.227954"
                                 z3="-2.910686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.305141"
                                 y3="-1.599446"
                                 z3="-1.828012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.979274"
                                 y3="-1.051351"
                                 z3="-2.143832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.58356"
                                 y3="1.855617"
                                 z3="-2.111738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.821557"
                                 y3="1.145827"
                                 z3="-1.054726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.618093"
                                 y3="2.278679"
                                 z3="-0.384946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.446729"
                                 y3="0.114385"
                                 z3="2.640768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.787009"
                                 y3="1.470784"
                                 z3="1.699809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.499075"
                                 y3="0.981293"
                                 z3="1.49465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.15898"
                                 y3="-1.954804"
                                 z3="1.582453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.020148"
                                 y3="-1.245136"
                                 z3="0.193677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.666925"
                                 y3="-2.379058"
                                 z3="-0.073638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="0.88433"
                                 y3="-0.330422"
                                 z3="0.41077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.770566"
                                 y3="-0.837208"
                                 z3="1.735231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a24"
                                 x3="2.540565"
                                 y3="0.861847"
                                 z3="-0.845233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="1.267857"
                                 y3="-2.106823"
                                 z3="-1.014493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="0.738263"
                                 y3="1.509093"
                                 z3="1.386076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.397542"
                                 y3="1.625563"
                                 z3="2.083095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.302998"
                                 y3="3.001834"
                                 z3="-0.422906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.141204"
                                 y3="3.001593"
                                 z3="-0.916173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.578926"
                                 y3="2.459892"
                                 z3="0.54774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C6H16Cl2MoO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.9072</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5864609 0.3952232 0.3456245</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </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="1">IDoAtm=111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Keep R1 and R2 ints in memory in canonical form, NReq=2102567220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 3.48D-14 1.08D-09 XBig12= 4.77D+02 6.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 2.92D+02 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 6.23D+00 2.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 7.78D-02 2.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 2.69D-04 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 4.52D-07 7.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 4.95D-10 2.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 5.06D-13 5.77D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.48D-14 1.08D-09 XBig12= 4.89D-16 1.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 563 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 155.05 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">180.333 2.546 146.644 -4.707 2.873 138.184</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">296.464 3.505 250.393 -3.333 -0.500 266.088</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="30">C O C O C C C C H H H H H H H H H H H H H Mo O Cl Cl O H O H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="30">13 17 13 17 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 95 17 35 35 17 1 17 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                     <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                     <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">6 8 6 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 42 8 17 17 8 1 8 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441850 0.003886922 0.000850538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005712619 -0.004983359 0.000858399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478074 -0.000622827 0.002813657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006863278 0.014170098 0.002923131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844416 -0.003601176 0.006614197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007110244 0.001775703 -0.000762973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498898 0.003365110 -0.007542271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003846589 0.004574540 0.005050083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664251 0.000863741 0.001195212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002502868 0.003401505 -0.001147653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515707 0.001484860 -0.000584907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002070 -0.002515034 -0.002954074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771100 0.002801773 -0.001824796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000975010 -0.003131603 -0.002114072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001420771 -0.000784278 0.003836499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003061683 -0.002344748 0.001532876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447108 0.002424747 0.003404341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002931948 -0.002796349 -0.000581124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002537279 -0.002873817 0.001741291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607251 -0.002366475 -0.001895683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002264804 0.002000823 -0.003058846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016383523 -0.006237091 0.013978711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027162781 0.002566783 -0.020567860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003592445 -0.009673872 -0.002771129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106682 -0.003831939 0.008528768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003834901 0.004355114 -0.006769157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015609 -0.001062538 0.000258383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000318703 -0.000054302 0.000653764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201910 -0.000987702 -0.000764467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235711 0.000195388 -0.000900841</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027162781</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005589201</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </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="1">IDoAtm=111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Keep R1 and R2 ints in memory in canonical form, NReq=2102567220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 3.48D-14 1.08D-09 XBig12= 4.39D+02 6.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 2.47D+02 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 5.48D+00 2.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 6.36D-02 2.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 2.07D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 3.40D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 3.62D-10 1.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 3.73D-13 5.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.48D-14 1.08D-09 XBig12= 3.80D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 152.77 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="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </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="1">IDoAtm=111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Keep R1 and R2 ints in memory in canonical form, NReq=2102567220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 3.48D-14 1.08D-09 XBig12= 4.39D+02 6.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 2.46D+02 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 5.39D+00 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 6.06D-02 2.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 1.91D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 3.16D-07 4.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 3.35D-10 1.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 3.60D-13 5.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.48D-14 1.08D-09 XBig12= 3.81D-16 1.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.52D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 565 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 152.97 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="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1602.20520272</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </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="1">IDoAtm=111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Keep R1 and R2 ints in memory in canonical form, NReq=2102567220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 3.48D-14 1.08D-09 XBig12= 4.39D+02 6.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 2.46D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 5.38D+00 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 6.03D-02 2.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 1.89D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 3.13D-07 4.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 3.32D-10 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 3.58D-13 5.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.48D-14 1.08D-09 XBig12= 3.82D-16 1.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 153.00 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">177.182 2.045 144.822 -4.045 2.673 136.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.550 1.789 244.667 -1.970 -0.582 256.908</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="30">C O C O C C C C H H H H H H H H H H H H H Mo O Cl Cl O H O H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="30">13 17 13 17 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 95 17 35 35 17 1 17 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT58922.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  8 11:13:22 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-101.47165 -101.45822 -19.17928 -19.17579 -19.17339 -19.15377 -19.12892 -10.26059 -10.24911 -10.18559 -10.18271 -10.18236 -10.17008 -9.44824 -9.43441 -7.21000 -7.20581 -7.20528 -7.19644 -7.19201 -7.19138 -2.71390 -1.71954 -1.70866 -1.70257 -1.07006 -1.03930 -0.99439 -0.98863 -0.92792 -0.80917 -0.79855 -0.78341 -0.75686 -0.71622 -0.68753 -0.63216 -0.59487 -0.56972 -0.54503 -0.52492 -0.50572 -0.49401 -0.48112 -0.46583 -0.45455 -0.44281 -0.42873 -0.42611 -0.42380 -0.41598 -0.41116 -0.40591 -0.39566 -0.39176 -0.38777 -0.38294 -0.38006 -0.37488 -0.37013 -0.36203 -0.35228 -0.33240 -0.32213 -0.31602 -0.31382 -0.30510 -0.30056 -0.28839 -0.28409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.14572 -0.11060 -0.09897 -0.03402 0.02973 0.03625 0.05377 0.06942 0.07954 0.08506 0.09577 0.10460 0.10668 0.12191 0.12455 0.13141 0.13630 0.14843 0.15238 0.15979 0.16356 0.17197 0.18895 0.19401 0.19935 0.20769 0.21478 0.23060 0.23731 0.24293 0.25612 0.28369 0.28767 0.32883 0.33868 0.35533 0.37591 0.38016 0.39084 0.39665 0.42186 0.43801 0.44466 0.45383 0.48123 0.49293 0.49843 0.51447 0.54331 0.55000 0.55785 0.57521 0.58686 0.59607 0.60209 0.61410 0.62548 0.63107 0.64168 0.65011 0.65342 0.65926 0.66705 0.67138 0.68218 0.69319 0.69557 0.70195 0.70532 0.71096 0.71697 0.71885 0.72345 0.74159 0.74590 0.75471 0.76222 0.76824 0.77805 0.78414 0.80161 0.80715 0.81947 0.83293 0.83415 0.84126 0.85961 0.88472 0.91461 0.92661 0.94447 0.96311 0.98013 0.99232 1.00486 1.00784 1.02679 1.03257 1.06051 1.07291 1.08758 1.09782 1.12390 1.13386 1.13886 1.15596 1.17722 1.20634 1.21480 1.22561 1.23574 1.24427 1.26242 1.27414 1.28996 1.31110 1.31579 1.32808 1.34807 1.35993 1.37960 1.38715 1.40151 1.42027 1.43970 1.46938 1.47959 1.50071 1.50819 1.51646 1.52251 1.53134 1.53384 1.55305 1.56332 1.59422 1.62404 1.63073 1.64014 1.65510 1.68236 1.69871 1.72015 1.72530 1.74004 1.75082 1.75789 1.78129 1.78359 1.79336 1.80336 1.81229 1.82821 1.83554 1.84515 1.85303 1.86769 1.87636 1.87953 1.90780 1.94202 1.94752 1.95554 1.97280 1.98109 1.99550 2.01853 2.04079 2.04692 2.07715 2.08022 2.08902 2.11938 2.15480 2.17207 2.19050 2.21316 2.23558 2.26555 2.28385 2.36724 2.39063 2.40810 2.41878 2.44939 2.45328 2.49659 2.50703 2.51003 2.55618 2.56662 2.59546 2.60878 2.67824 2.68120 2.69833 2.70481 2.72849 2.75957 2.77096 2.77854 2.79244 2.81972 2.82760 2.84882 2.85881 2.86817 2.90237 2.90474 2.91332 2.92353 2.93368 2.94112 2.95303 2.97852 2.99718 3.02781 3.02982 3.05356 3.09924 3.10502 3.13543 3.18594 3.20224 3.41425 3.43343 3.50710 3.68807 3.83992 3.95213 39.57479</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="70">-101.47165 -101.45822 -19.17928 -19.17579 -19.17339 -19.15377 -19.12892 -10.26059 -10.24911 -10.18559 -10.18271 -10.18236 -10.17008 -9.44824 -9.43441 -7.21000 -7.20581 -7.20528 -7.19644 -7.19201 -7.19138 -2.71390 -1.71954 -1.70866 -1.70257 -1.07006 -1.03930 -0.99439 -0.98863 -0.92792 -0.80917 -0.79855 -0.78341 -0.75686 -0.71622 -0.68753 -0.63216 -0.59487 -0.56972 -0.54503 -0.52492 -0.50572 -0.49401 -0.48112 -0.46583 -0.45455 -0.44281 -0.42873 -0.42611 -0.42380 -0.41598 -0.41116 -0.40591 -0.39566 -0.39176 -0.38777 -0.38294 -0.38006 -0.37488 -0.37013 -0.36203 -0.35228 -0.33240 -0.32213 -0.31602 -0.31382 -0.30510 -0.30056 -0.28839 -0.28409</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="231">-0.14572 -0.11060 -0.09897 -0.03402 0.02973 0.03625 0.05377 0.06942 0.07954 0.08506 0.09577 0.10460 0.10668 0.12191 0.12455 0.13141 0.13630 0.14843 0.15238 0.15979 0.16356 0.17197 0.18895 0.19401 0.19935 0.20769 0.21478 0.23060 0.23731 0.24293 0.25612 0.28369 0.28767 0.32883 0.33868 0.35533 0.37591 0.38016 0.39084 0.39665 0.42186 0.43801 0.44466 0.45383 0.48123 0.49293 0.49843 0.51447 0.54331 0.55000 0.55785 0.57521 0.58686 0.59607 0.60209 0.61410 0.62548 0.63107 0.64168 0.65011 0.65342 0.65926 0.66705 0.67138 0.68218 0.69319 0.69557 0.70195 0.70532 0.71096 0.71697 0.71885 0.72345 0.74159 0.74590 0.75471 0.76222 0.76824 0.77805 0.78414 0.80161 0.80715 0.81947 0.83293 0.83415 0.84126 0.85961 0.88472 0.91461 0.92661 0.94447 0.96311 0.98013 0.99232 1.00486 1.00784 1.02679 1.03257 1.06051 1.07291 1.08758 1.09782 1.12390 1.13386 1.13886 1.15596 1.17722 1.20634 1.21480 1.22561 1.23574 1.24427 1.26242 1.27414 1.28996 1.31110 1.31579 1.32808 1.34807 1.35993 1.37960 1.38715 1.40151 1.42027 1.43970 1.46938 1.47959 1.50071 1.50819 1.51646 1.52251 1.53134 1.53384 1.55305 1.56332 1.59422 1.62404 1.63073 1.64014 1.65510 1.68236 1.69871 1.72015 1.72530 1.74004 1.75082 1.75789 1.78129 1.78359 1.79336 1.80336 1.81229 1.82821 1.83554 1.84515 1.85303 1.86769 1.87636 1.87953 1.90780 1.94202 1.94752 1.95554 1.97280 1.98109 1.99550 2.01853 2.04079 2.04692 2.07715 2.08022 2.08902 2.11938 2.15480 2.17207 2.19050 2.21316 2.23558 2.26555 2.28385 2.36724 2.39063 2.40810 2.41878 2.44939 2.45328 2.49659 2.50703 2.51003 2.55618 2.56662 2.59546 2.60878 2.67824 2.68120 2.69833 2.70481 2.72849 2.75957 2.77096 2.77854 2.79244 2.81972 2.82760 2.84882 2.85881 2.86817 2.90237 2.90474 2.91332 2.92353 2.93368 2.94112 2.95303 2.97852 2.99718 3.02781 3.02982 3.05356 3.09924 3.10502 3.13543 3.18594 3.20224 3.41425 3.43343 3.50710 3.68807 3.83992 3.95213 39.57479</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.anisospin">
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                  </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">-593.0502 -3.9664 -0.0025 -0.0016 0.0002 5.7578 6.1855 59.6774 79.6787</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">-593.0502 59.6735 79.6785 97.2972 105.3948 143.9833 159.0825 176.6976 206.9635 217.6018 231.2881 237.1495 244.0968 261.7612 280.5289 290.1198 293.7959 296.6581 313.5480 322.8937 334.9254 360.6720 369.1718 377.8745 395.3900 457.0938 478.8207 499.2128 520.6841 537.7173 550.1063 554.7210 619.5292 646.7738 660.7212 702.6556 725.6084 884.4002 915.0589 929.9467 931.5011 940.2702 967.7262 991.4201 997.3793 1008.4667 1048.9311 1150.1782 1169.4734 1180.6373 1218.8234 1253.6276 1259.9607 1357.4933 1376.5865 1382.7797 1389.5547 1400.0042 1438.4302 1448.9062 1452.5873 1454.8622 1467.3310 1476.0701 1476.8348 1489.5728 1534.0158 1651.6409 1752.3414 2203.2660 3053.2769 3058.4331 3060.8758 3064.4840 3142.7395 3151.9687 3154.0648 3158.9248 3161.9770 3166.6687 3177.0789 3178.2103 3763.5374 3855.7025</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">1.4860 4.0936 8.1320 6.2444 6.8754 6.7954 6.4546 5.0744 8.8143 4.5373 3.3893 3.5489 1.3327 1.0931 7.1950 2.4106 2.3799 1.3259 1.3861 4.1556 3.5498 2.4199 5.3740 4.5329 2.9937 2.8928 2.6742 2.2139 3.7228 1.6274 3.3244 2.0436 2.7212 3.2976 1.4084 2.1147 2.8378 2.5758 2.2094 1.5226 1.4643 1.4451 2.5690 1.7083 1.4983 1.4323 4.5873 2.2497 2.3321 3.0918 2.9330 3.1845 2.9005 1.1644 1.3327 1.3611 1.2738 1.2428 1.0534 1.0449 1.0526 1.0480 1.0470 1.0665 1.0522 1.0553 1.0599 1.0700 1.0748 1.0408 1.0371 1.0371 1.0369 1.0367 1.1037 1.1043 1.1038 1.1040 1.1035 1.1043 1.1037 1.1046 1.0633 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.3079 0.0086 0.0304 0.0348 0.0450 0.0830 0.0962 0.0933 0.2224 0.1266 0.1068 0.1176 0.0468 0.0441 0.3336 0.1195 0.1210 0.0688 0.0803 0.2553 0.2346 0.1855 0.4315 0.3813 0.2757 0.3561 0.3612 0.3251 0.5947 0.2772 0.5927 0.3705 0.6154 0.8127 0.3623 0.6152 0.8803 1.1870 1.0900 0.7758 0.7486 0.7528 1.4175 0.9893 0.8781 0.8582 2.9737 1.7535 1.8792 2.5392 2.5671 2.9487 2.7129 1.2643 1.4879 1.5333 1.4491 1.4352 1.2842 1.2924 1.3086 1.3069 1.3282 1.3691 1.3521 1.3796 1.4695 1.7197 1.9445 2.9768 5.6965 5.7155 5.7239 5.7358 6.4225 6.4638 6.4697 6.4907 6.5001 6.5244 6.5637 6.5739 8.8739 9.3417</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">179.1922 0.1963 1.2222 0.4189 1.5473 2.8568 0.2566 0.4958 2.2548 9.8595 3.3007 9.3009 1.7216 0.1735 17.8926 10.4979 8.0340 3.4018 4.7653 10.9265 28.9159 11.3416 23.9628 83.5522 14.9690 20.9723 125.2490 69.8584 13.2842 117.5251 25.6440 49.9340 70.2813 34.1331 40.4860 101.2610 71.2089 2.8622 82.9724 5.0553 3.0958 21.6399 92.0323 65.7990 24.4583 38.4780 239.9731 72.5026 54.3861 126.8616 16.0105 8.5834 24.1794 1019.0560 17.5386 17.6935 5.4964 11.2765 13.9956 6.8891 25.6512 1.2403 3.8326 0.6521 12.6078 5.8696 290.5673 113.3538 632.5657 1585.4517 8.3790 10.5011 10.3204 21.0347 5.5431 9.8426 8.3556 15.9251 6.9441 6.2216 6.0314 3.2680 72.6193 130.6368</array>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.352</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.750</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.561</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.363</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.070</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.979</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.869</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
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                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.743</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.530</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.686</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.692</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.473</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.452</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.436</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.344</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.295</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.119</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.536</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.083</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.517</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.048</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.480</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.980</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.345</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.775</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.297</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.713</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.855</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.252</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.660</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.204</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.608</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.167</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.570</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.139</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.544</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.129</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.417</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.613093e-85</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-85.212473</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-196.208971</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.144709e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.160497</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.421259</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.194993e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.290019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.180720</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.242021e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.383852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.304533</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.306637e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.486625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.936006</scalar>
                     </list>
                  </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">-4.2914 2.8575 0.6775</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.9666 -114.1243 -114.6135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2961 2.3761 1.5108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6015 -0.5562 -1.0454 7.2961 2.3761 1.5108</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2072 9.5451 22.7436 26.3431 7.3213 12.4670 13.4648 14.6169 5.4271 5.1909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2431.8906 -1340.6990 -930.8670 9.4007 19.9594 54.2496 -11.9842 19.3213 4.5862 -608.6373 -561.5086 -358.2013 6.1007 2.3023 23.4354</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="231">(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="233">(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="231">(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="70">(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>
               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="70">(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="70">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1602.2052027</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.296E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.953E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2290878</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2469234</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H16Cl2Mo1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5046979 -1.3783008 0.1472145</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
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                         units="nonsi:unknown">0.4138468 0.0846985 0.0947504 0.2858298 0.4463597 0.2602546 0.2212025 0.1923727 0.5830097 -1.3569256 -0.20547 -0.1770691 -0.1329895 -0.8114402 -0.4475732 -0.1545604 -0.4622682 -1.0510151 0.3913513 0.4747062 0.1295565 0.0864738 0.565998 0.1206081 0.0519327 0.3628729 0.3595258 -0.526465 -0.2778147 -0.0362729 -0.3654077 -1.6600962 -0.442168 -0.1037035 -0.5736794 -0.5765538 -0.0796251 -0.0383745 0.0259335 -0.0700332 -0.0222673 0.0642845 -0.0126112 0.0178671 -0.1296556 -0.1013237 -0.0749204 -0.0134263 -0.0311347 0.0338119 -0.0055259 -0.0080374 -0.0044253 -0.0163374 -0.0321051 -0.1252678 -0.0081418 -0.0147701 -0.089534 0.0158129 0.0046583 -0.1210637 -0.1277567 -0.0040378 -0.0909099 0.0347428 0.0032216 -0.0249553 -0.0310173 0.0379711 -0.0243564 -0.0358568 0.6350419 -0.2274311 -0.4016579 -0.2428646 0.3221215 0.2951796 -0.536367 0.3602846 0.821933 0.0100042 0.0800926 -0.0299817 0.0805183 -0.0187775 0.0540756 0.008637 0.0054754 0.046805 -0.0430424 -0.0175052 0.0457161 -0.0101787 0.0639093 0.0387437 0.0200022 0.0215452 0.0644075 0.0693733 -0.0355498 -0.029212 -0.0395059 -0.0344404 -0.1097881 -0.0376019 -0.0720861 -0.0407626 -0.012963 0.02213 -0.0345079 0.1020327 -0.0160985 0.0551452 -0.0392106 0.0481148 0.0513667 0.0447669 -0.0035659 -0.0007112 -0.0562915 -0.0591847 -0.0821962 -0.0163757 -0.0785321 0.0211776 0.0449674 -0.022396 0.0206965 -0.014894 0.0619361 0.0220503 0.0589682 0.0342857 -0.0779569 -0.0178218 0.099373 -0.0467531 0.047082 0.0323458 0.0476151 -0.0172767 0.0375556 0.0424551 0.0482519 0.0408232 0.0431407 0.0510773 0.0629059 -0.0480908 0.0469136 -0.0143233 0.0020764 -0.0098118 -0.1130532 -0.029955 -0.0812551 -0.0231001 -0.0238505 -0.0302819 0.0154289 0.050733 0.0196519 0.0949979 -0.01204 0.0689434 -0.0115873 0.0121837 -0.0578114 0.0625505 0.030506 -0.0300061 -0.0559118 -0.0535113 -0.043741 0.0068606 -0.0455026 -0.0355819 -0.0766863 0.0264526 0.0501898 -0.0204529 0.0585732 -0.0504308 0.0338723 0.0550934 0.0457956 0.0240501 -0.0131895 2.745545 0.4682539 -0.0250041 0.3404585 3.0639162 0.166663 0.0242115 0.3071754 2.9215972 -1.1049432 -0.07907 -0.5210686 0.1064293 -0.2942368 0.0755832 -0.6312311 -0.0546174 -0.8477574 -0.3796784 0.2801263 0.1660755 0.1511384 -1.0202994 -0.2487048 0.107064 -0.2228633 -0.3610261 -0.4459543 -0.1896201 0.3184082 -0.2025591 -0.3810051 0.2257907 0.458514 0.3150814 -0.8007644 -0.9972696 0.042121 0.3977402 0.120545 -0.629086 0.1875261 0.2534903 0.138983 -1.0602348 0.1455049 -0.0108596 0.0195385 -0.006022 0.2657949 -0.0516945 -0.0037571 -0.022023 0.3808099 -1.1260762 0.3392285 0.287237 0.323739 -0.4657173 -0.1700976 0.1556783 -0.1939476 -0.7674905 0.4358499 -0.1383419 -0.1115531 -0.0108094 0.2872193 0.0231811 -0.0580113 0.0520202 0.2677487 1.213704 -0.3000362 -0.1112432 -0.3946021 0.3147744 -0.0135814 0.2473799 -0.0747917 0.2357532</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">144.5942505|12.7088735|167.1201982|0.3975866|12.9866675|147.2753867</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.18448483"
                        y3="1.9048109"
                        z3="0.04164972">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000708 0.000000901 -0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003853 0.000000843 -0.000007798</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001066 0.000000781 0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001405 0.000001117 0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001973 -0.000003503 0.000003688</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004677 -0.000001814 0.000000134</array>
                     </property>
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                        id="a2"
                        x3="-0.96720486"
                        y3="3.0230037"
                        z3="0.89235652"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.15913517"
                        y3="0.81211275"
                        z3="0.54587812"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.95014005"
                        y3="1.55535325"
                        z3="1.06714076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.91103348"
                        y3="2.35230398"
                        z3="-1.39715537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63817244"
                        y3="1.44354868"
                        z3="0.154858"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.67757055"
                        y3="-0.01911758"
                        z3="1.72237815"/>
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                        id="a8"
                        x3="0.37696586"
                        y3="-0.1046191"
                        z3="-0.5489837"/>
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                        id="a9"
                        x3="-1.91086774"
                        y3="3.42940595"
                        z3="1.82307614"/>
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                        id="a10"
                        x3="-1.54713584"
                        y3="3.22233674"
                        z3="-1.61558975"/>
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                        id="a11"
                        x3="0.13278618"
                        y3="2.66522899"
                        z3="-1.53483195"/>
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                        id="a12"
                        x3="-1.14736654"
                        y3="1.56294396"
                        z3="-2.12563316"/>
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                        id="a13"
                        x3="-3.30218975"
                        y3="2.22341516"
                        z3="-0.2471759"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.8114815"
                        y3="0.52637354"
                        z3="-0.42874585"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.93214748"
                        y3="1.25225183"
                        z3="1.19570147"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14857524"
                        y3="-0.62136637"
                        z3="2.12692618"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.05724283"
                        y3="0.62165185"
                        z3="2.52862112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.47339092"
                        y3="-0.70334253"
                        z3="1.39545171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.06601"
                        y3="-0.84225937"
                        z3="-0.11325084"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4506712"
                        y3="-0.64936355"
                        z3="-1.02780384"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91988807"
                        y3="0.45751731"
                        z3="-1.3190612"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="0.97761131"
                        y3="3.29969765"
                        z3="1.67454045"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.31490251"
                        y3="3.18920957"
                        z3="2.67248288"/>
                  <atom elementType="Cl"
                        id="a24"
                        x3="0.19248619"
                        y3="5.50890635"
                        z3="2.1696531"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="1.96880984"
                        y3="4.21157797"
                        z3="-0.20164421"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.15275985"
                        y3="2.84682646"
                        z3="3.36969341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.32465823"
                        y3="2.99183459"
                        z3="4.19739736"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.29493615"
                        y3="3.72278155"
                        z3="2.79182519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1475738"
                        y3="4.68412652"
                        z3="2.79063077"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.33570052"
                        y3="3.31901726"
                        z3="3.27019071"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.9072</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </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-NODE5</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">FAZA</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cis-9-t frequency and population</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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H16Cl2MoO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3PW91</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</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">UB3PW91/def2SVP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.184485"
                        y3="1.904811"
                        z3="0.04165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.967205"
                        y3="3.023004"
                        z3="0.892357">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.159135"
                        y3="0.812113"
                        z3="0.545878">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a4"
                        x3="0.95014"
                        y3="1.555353"
                        z3="1.067141">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.911033"
                        y3="2.352304"
                        z3="-1.397155">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.638172"
                        y3="1.443549"
                        z3="0.154858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.677571"
                        y3="-0.019118"
                        z3="1.722378">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="0.376966"
                        y3="-0.104619"
                        z3="-0.548984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.910868"
                        y3="3.429406"
                        z3="1.823076">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.547136"
                        y3="3.222337"
                        z3="-1.61559">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="0.132786"
                        y3="2.665229"
                        z3="-1.534832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.147367"
                        y3="1.562944"
                        z3="-2.125633">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.30219"
                        y3="2.223415"
                        z3="-0.247176">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.811482"
                        y3="0.526374"
                        z3="-0.428746">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.932147"
                        y3="1.252252"
                        z3="1.195701">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="0.148575"
                        y3="-0.621366"
                        z3="2.126926">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.057243"
                        y3="0.621652"
                        z3="2.528621">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.473391"
                        y3="-0.703343"
                        z3="1.395452">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.06601"
                        y3="-0.842259"
                        z3="-0.113251">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.450671"
                        y3="-0.649364"
                        z3="-1.027804">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="0.919888"
                        y3="0.457517"
                        z3="-1.319061">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Mo"
                        id="a22"
                        x3="0.977611"
                        y3="3.299698"
                        z3="1.67454">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a23"
                        x3="2.314903"
                        y3="3.18921"
                        z3="2.672483">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a24"
                        x3="0.192486"
                        y3="5.508906"
                        z3="2.169653">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a25"
                        x3="1.96881"
                        y3="4.211578"
                        z3="-0.201644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.15276"
                        y3="2.846826"
                        z3="3.369693">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="0.324658"
                        y3="2.991835"
                        z3="4.197397">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.294936"
                        y3="3.722782"
                        z3="2.791825">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.147574"
                        y3="4.684127"
                        z3="2.790631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.335701"
                        y3="3.319017"
                        z3="3.270191">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C6H16Cl2MoO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.9072</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/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">cis-9-t frequency and population</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>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 6 9 22 4 7 8 22 10 11 12 13 14 15 16 17 18 19 20 21 28 23 24 25 26 27 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4217 1.581 1.5314 1.5293 1.3863 2.1144 1.4334 1.531 1.5253 1.8473 1.0997 1.0984 1.0998 1.1003 1.1008 1.0983 1.0995 1.0976 1.0993 1.0994 1.1005 1.0972 1.0826 1.6723 2.3963 2.3096 2.0872 0.9665 1.2776 0.9726 1.1454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 5 1 1 9 1 1 1 4 4 7 3 1 1 1 10 10 11 1 1 1 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 2 2 2 4 4 4 4 23 23 23 24 24 22 22 27 9 9 29 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 28 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 5 6 5 6 6 9 22 22 4 7 8 7 8 8 22 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 28 4 23 24 25 26 23 24 25 26 24 25 26 25 26 27 30 30 29 30 30 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">104.6928 107.7624 109.7673 112.6934 112.6069 109.1122 121.8876 117.7006 109.8391 105.0408 113.6232 114.482 105.3152 107.4981 110.1396 128.3679 108.3321 111.7594 111.9757 107.4222 108.1779 109.0055 109.4394 111.2046 112.1541 107.5656 107.9488 108.3694 109.0083 111.3856 110.7664 108.0237 108.2075 109.354 109.8181 110.2124 111.7032 108.1603 108.1673 108.6865 157.1714 74.9961 161.3823 84.014 98.3895 76.9333 98.3792 159.0074 96.4365 93.1017 101.5151 99.6521 86.2206 86.816 81.6503 113.2958 110.9779 117.946 102.2987 88.9164 102.8299 159.7557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.3228</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">191.3368</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">3 3 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 22 1 1 1 1 1 9 9 9 9 9 1 7 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 3 3 2 2 2 2 4 4 23 23 24 24 22 27 9 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 22 22 22 22 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 22 22 22 22 22 22 22 22 22 22 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 22 28 28 26 26 26 26 26 26 26 26 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">9 22 9 22 9 22 4 7 8 4 7 8 4 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 28 28 4 23 24 25 26 4 23 24 25 26 22 22 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 25 26 29 30 27 30 27 30 27 30 27 30 28 28 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-111.122 29.9633 128.6924 -90.2223 9.977 151.0623 -29.9379 84.647 -147.6129 86.902 -158.5132 -30.773 -149.1418 -34.557 93.1832 -55.5826 62.5732 -174.7986 -170.584 -52.4282 70.2 63.5512 -178.293 -55.6648 66.1276 -175.1734 -53.6439 -177.6666 -58.9676 62.5618 -51.752 66.9471 -171.5235 129.0362 -14.7174 -16.1719 -87.3252 164.1653 78.2894 -113.0474 129.2857 58.1324 -50.3771 -136.2531 32.4101 22.5685 -97.6832 144.8882 -169.8608 -50.7593 71.1875 -55.4393 63.6622 -174.3909 60.1857 179.2872 -58.7659 -179.0165 -59.9568 60.974 64.718 -176.2223 -55.2915 -49.5244 69.5353 -169.5338 -5.7486 156.4695 -4.8124 -102.7431 69.8371 88.4099 -14.4865 -169.6842 -34.3231 116.5004 -108.1384 18.2977 153.6588 -83.9359 51.4252 22.7183 155.7864 9.5152 -92.853</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">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">saddle point</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="84">-0.01724 0.00127 0.00191 0.00295 0.00324 0.00376 0.00403 0.00438 0.00535 0.00603 0.00688 0.01052 0.01334 0.03140 0.03312 0.03439 0.03820 0.04098 0.04193 0.04220 0.04282 0.04309 0.04383 0.04420 0.04513 0.04533 0.04672 0.05121 0.05447 0.05611 0.06068 0.06624 0.07110 0.07474 0.07605 0.08073 0.08612 0.09030 0.09544 0.10914 0.11190 0.11751 0.11783 0.11885 0.12089 0.12273 0.12900 0.13798 0.13870 0.13964 0.14308 0.14376 0.14581 0.14862 0.15373 0.16023 0.16973 0.18140 0.20317 0.22211 0.24288 0.25117 0.25446 0.26343 0.27526 0.28261 0.29346 0.32145 0.34251 0.34400 0.34414 0.34524 0.34572 0.34636 0.34673 0.34761 0.34931 0.34991 0.35207 0.35303 0.36456 0.51079 0.53426 0.56156</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R29       R5        R31       R23       R27</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.57714  -0.51913  -0.43589   0.26217  -0.17879</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R6        D69       A62       A43       A41</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 69.43 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">0.00014610 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.68665 2.98767 2.89393 2.88998 2.61978 3.99563 2.70872 2.89312 2.88239 3.49084 2.07809 2.07564 2.07837 2.07934 2.08028 2.07558 2.07774 2.07420 2.07730 2.07763 2.07956 2.07335 2.04584 3.16011 4.52831 4.36444 3.94422 1.82635 2.41428 1.83790 2.16453 1.82723 1.88081 1.91580 1.96687 1.96536 1.90437 2.12734 2.05426 1.91705 1.83331 1.98310 1.99809 1.83810 1.87620 1.92230 2.24044 1.89075 1.95057 1.95434 1.87487 1.88806 1.90250 1.91008 1.94089 1.95746 1.87737 1.88406 1.89140 1.90255 1.94405 1.93324 1.88537 1.88858 1.90859 1.91669 1.92357 1.94959 1.88775 1.88788 1.89694 2.74316 1.30893 2.81665 1.46632 1.71722 1.34274 1.71704 2.77520 1.68313 1.62493 1.77177 1.73926 1.50483 1.51522 1.42507 1.97738 1.93693 2.05855 1.78545 1.55188 1.79472 2.78826 3.05996 3.33946 -1.93944 0.52296 2.24611 -1.57468 0.17413 2.63653 -0.52251 1.47737 -2.57633 1.51673 -2.76658 -0.53709 -2.60302 -0.60313 1.62635 -0.97010 1.09211 -3.05081 -2.97725 -0.91504 1.22522 1.10918 -3.11180 -0.97153 1.15414 -3.05735 -0.93626 -3.10087 -1.02918 1.09191 -0.90324 1.16845 -2.99365 2.25211 -0.25687 -0.28225 -1.52411 2.86523 1.36641 -1.97305 2.25646 1.01460 -0.87925 -2.37806 0.56566 0.39390 -1.70489 2.52878 -2.96463 -0.88592 1.24246 -0.96760 1.11111 -3.04370 1.05044 3.12915 -1.02566 -3.12443 -1.04644 1.06420 1.12954 -3.07566 -0.96502 -0.86436 1.21362 -2.95892 -0.10033 2.73091 -0.08399 -1.79320 1.21889 1.54304 -0.25284 -2.96155 -0.59905 2.03332 -1.88737 0.31936 2.68185 -1.46496 0.89754 0.39651 2.71899 0.16607 -1.62059</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00001 0.00004 -0.00001 0.00000 0.00012 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00015 -0.00016 -0.00017 -0.00018 -0.00017 -0.00018 0.00020 0.00020 0.00020 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 -0.00010 -0.00012 -0.00010 -0.00012 -0.00014 -0.00012 -0.00010 -0.00012 -0.00011 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00013 -0.00014 0.00006 0.00009 0.00004 0.00004 0.00005 0.00004 0.00007 0.00002 0.00002 0.00002 -0.00018 -0.00019 -0.00018 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00008 0.00010 0.00002 0.00010 0.00009 0.00008 0.00009 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00000 0.00004 -0.00024 -0.00018 0.00020 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.68664 2.98770 2.89392 2.88998 2.61989 3.99562 2.70870 2.89312 2.88240 3.49083 2.07809 2.07563 2.07837 2.07934 2.08028 2.07558 2.07774 2.07420 2.07730 2.07763 2.07956 2.07335 2.04583 3.16011 4.52834 4.36444 3.94421 1.82635 2.41427 1.83791 2.16455 1.82726 1.88078 1.91581 1.96689 1.96533 1.90438 2.12730 2.05430 1.91705 1.83333 1.98311 1.99808 1.83808 1.87619 1.92230 2.24047 1.89075 1.95055 1.95436 1.87487 1.88806 1.90252 1.91008 1.94088 1.95746 1.87737 1.88407 1.89140 1.90255 1.94403 1.93325 1.88537 1.88858 1.90858 1.91668 1.92358 1.94959 1.88775 1.88788 1.89694 2.74311 1.30893 2.81668 1.46633 1.71719 1.34276 1.71704 2.77522 1.68311 1.62495 1.77177 1.73926 1.50484 1.51522 1.42508 1.97742 1.93694 2.05854 1.78545 1.55190 1.79470 2.78828 3.05994 3.33945 -1.93960 0.52280 2.24593 -1.57486 0.17396 2.63636 -0.52232 1.47757 -2.57613 1.51691 -2.76639 -0.53690 -2.60283 -0.60294 1.62655 -0.97020 1.09199 -3.05091 -2.97737 -0.91518 1.22510 1.10908 -3.11192 -0.97164 1.15410 -3.05740 -0.93632 -3.10090 -1.02921 1.09187 -0.90327 1.16842 -2.99368 2.25197 -0.25701 -0.28219 -1.52402 2.86527 1.36645 -1.97300 2.25650 1.01467 -0.87923 -2.37805 0.56569 0.39371 -1.70509 2.52859 -2.96464 -0.88593 1.24244 -0.96759 1.11112 -3.04369 1.05043 3.12914 -1.02568 -3.12446 -1.04648 1.06416 1.12949 -3.07571 -0.96507 -0.86439 1.21359 -2.95895 -0.10026 2.73101 -0.08397 -1.79310 1.21897 1.54312 -0.25274 -2.96155 -0.59902 2.03331 -1.88734 0.31935 2.68189 -1.46496 0.89758 0.39627 2.71881 0.16627 -1.62039</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">0.000008 0.000001 0.000451 0.000146</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">-2.650646e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 22 22 22 22 26 26 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 6 9 22 4 7 8 22 10 11 12 13 14 15 16 17 18 19 20 21 28 23 24 25 26 27 30 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4217 1.581 1.5314 1.5293 1.3863 2.1144 1.4334 1.531 1.5253 1.8473 1.0997 1.0984 1.0998 1.1003 1.1008 1.0983 1.0995 1.0976 1.0993 1.0994 1.1005 1.0972 1.0826 1.6723 2.3963 2.3096 2.0872 0.9665 1.2776 0.9726 1.1454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 2 3 3 5 1 1 9 1 1 1 4 4 7 3 1 1 1 10 10 11 1 1 1 13 13 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 2 2 2 4 4 4 4 23 23 23 24 24 22 22 27 9 9 29 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 28 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 5 6 5 6 6 9 22 22 4 7 8 7 8 8 22 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 28 4 23 24 25 26 23 24 25 26 24 25 26 25 26 27 30 30 29 30 30 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">104.6928 107.7624 109.7673 112.6934 112.6069 109.1122 121.8876 117.7006 109.8391 105.0408 113.6232 114.482 105.3152 107.4981 110.1396 128.3679 108.3321 111.7594 111.9757 107.4222 108.1779 109.0055 109.4394 111.2046 112.1541 107.5656 107.9488 108.3694 109.0083 111.3856 110.7664 108.0237 108.2075 109.354 109.8181 110.2124 111.7032 108.1603 108.1673 108.6865 157.1714 74.9961 161.3823 84.014 98.3895 76.9333 98.3792 159.0074 96.4365 93.1017 101.5151 99.6521 86.2206 86.816 81.6503 113.2958 110.9779 117.946 102.2987 88.9164 102.8299 159.7557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.3228</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 22 1 1 1 1 1 9 9 9 9 9 1 7 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 3 3 2 2 2 2 4 4 23 23 24 24 22 27 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 9 9 22 22 22 22 22 22 22 22 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 22 22 22 22 22 22 22 22 22 22 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 22 28 28 26 26 26 26 26 26 26 26 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 22 9 22 9 22 4 7 8 4 7 8 4 7 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 28 28 4 23 24 25 26 4 23 24 25 26 22 22 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 23 24 25 26 29 30 27 30 27 30 27 30 27 30 28 28 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-111.122 29.9633 128.6924 -90.2223 9.977 151.0623 -29.9379 84.647 -147.6129 86.902 -158.5132 -30.773 -149.1418 -34.557 93.1832 -55.5826 62.5732 -174.7986 -170.584 -52.4282 70.2 63.5512 -178.293 -55.6648 66.1276 -175.1734 -53.6439 -177.6666 -58.9676 62.5618 -51.752 66.9471 -171.5235 129.0362 -14.7174 -16.1719 -87.3252 164.1653 78.2894 -113.0474 129.2857 58.1324 -50.3771 -136.2531 32.4101 22.5685 -97.6832 144.8882 -169.8608 -50.7593 71.1875 -55.4393 63.6622 -174.3909 60.1857 179.2872 -58.7659 -179.0165 -59.9568 60.974 64.718 -176.2223 -55.2915 -49.5244 69.5353 -169.5338 -5.7486 156.4695 -4.8124 -102.7431 69.8371 88.4099 -14.4865 -169.6842 -34.3231 116.5004 -108.1384 18.2977 153.6588 -83.9359 51.4252 22.7183 155.7864 9.5152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">319</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">301</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">301</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">526</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">319</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1530.1400103507</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.421713 0.000000 1.581005 2.379299 0.000000 2.393820 2.420900 1.433392 0.000000 1.531400 2.386390 2.590930 3.189334 0.000000 1.529309 2.414687 2.587901 3.704153 2.493510 0.000000 2.604479 3.166595 1.530971 2.357485 3.925511 2.905249 0.000000 2.612429 3.696793 1.525295 2.386607 2.900829 3.461687 2.505682 0.000000 2.454690 1.386327 3.398533 3.502696 3.539733 2.693613 3.663806 4.832203 0.000000 2.147983 2.581830 3.522452 4.026446 1.099680 2.736591 4.733413 3.988540 3.464044 0.000000 2.190601 2.688722 2.801537 2.944512 1.098379 3.467819 4.297885 2.950183 4.004502 1.771730 0.000000 2.194394 3.357454 2.945729 3.820130 1.099828 2.727159 4.186982 2.755028 4.433838 1.781444 1.789656 0.000000 2.160926 2.718461 3.535463 4.500671 2.656444 1.100337 3.974509 4.364289 2.770584 2.439388 3.694904 2.933954 0.000000 2.183685 3.373400 2.840155 4.176874 2.807765 1.100836 3.078713 3.252508 3.782777 3.205524 3.803530 2.592910 1.775870 0.000000 2.193626 2.662439 2.881942 3.896223 3.466688 1.098349 2.641379 3.979354 2.485279 3.701736 4.341214 3.783284 1.778197 1.783336 0.000000 3.536524 4.006315 2.156215 2.550247 4.731241 3.989848 1.099491 2.734901 4.554381 5.626359 4.920410 4.953275 5.063292 4.075623 3.724040 0.000000 2.801377 2.907225 2.184981 2.652793 4.292814 2.968098 1.097618 3.472186 3.018270 4.917117 4.701492 4.749341 3.912861 3.439833 2.385288 1.777766 0.000000 2.952746 3.794072 2.178451 3.329114 4.177544 2.739513 1.099261 2.750113 4.177782 4.948006 4.744854 4.200046 3.822125 2.574953 2.447901 1.781165 1.792446 0.000000 3.554591 4.481681 2.161569 2.674939 3.970182 4.360937 2.662174 1.099435 5.555024 5.060286 3.897983 3.838453 5.338302 4.124031 4.699532 2.430817 3.691981 2.957032 0.000000 2.864615 4.176135 2.167344 3.348409 3.059144 3.250251 2.830582 1.100454 5.186140 4.066668 3.403531 2.566110 4.122305 2.704562 3.836384 3.211262 3.825123 2.630786 1.781555 0.000000 2.893886 3.877268 2.183581 2.626808 2.636018 3.975486 3.468344 1.097170 5.168977 3.717306 2.353737 2.479126 4.700348 3.836733 4.668384 3.692390 4.329047 3.800521 1.778974 1.785623 0.000000 3.047409 2.114399 2.958741 1.847275 3.728250 4.339195 3.708969 4.110256 2.895203 4.147926 3.378809 4.687554 4.813323 5.145130 4.439317 4.033199 3.470161 4.702088 4.512186 4.993770 4.128313 0.000000 4.562529 3.737473 4.036570 2.666306 5.260136 5.823978 4.488982 4.998275 4.316980 5.770962 4.768405 6.136283 6.403819 6.556533 5.784827 4.417137 4.240803 5.579779 5.056954 6.006260 5.033948 1.672257 0.000000 4.406127 3.025902 4.981983 4.173746 4.889173 5.347818 5.613920 6.239927 2.978009 4.752131 4.670468 5.984589 5.371059 6.371902 5.369453 6.130579 5.057266 6.478161 6.805292 6.968620 6.181972 2.396281 3.184098 0.000000 3.914541 3.351079 4.079620 3.114969 3.630378 5.386406 5.348269 4.613477 4.445580 3.916595 2.745827 4.519685 5.633676 6.040157 5.893180 5.665055 5.431290 6.209340 5.134602 5.492284 4.054853 2.309560 3.070118 3.234415 0.000000 3.609394 2.613725 3.480522 2.861126 4.852049 4.299027 3.347045 4.934336 2.412958 5.190216 4.916186 5.730289 4.836248 5.184732 3.872196 3.696435 2.544974 4.271463 5.217821 5.625840 5.370642 2.087193 2.587023 2.940401 4.372420 0.000000 4.552952 3.548687 4.280051 3.500459 5.764976 5.245730 4.024427 5.667353 3.290357 6.111265 5.744731 6.647503 5.787808 6.108606 4.758478 4.168102 3.211266 4.973753 5.816491 6.415776 6.099867 2.624106 2.515033 3.234945 4.852069 0.966462 0.000000 3.478733 2.420855 4.251813 4.266474 4.619627 3.502329 4.214427 5.740127 1.082614 4.498328 5.072693 5.492104 3.535278 4.566828 3.009513 5.028366 3.349353 4.713318 6.369853 6.091513 6.156008 3.483804 4.642150 3.124838 5.232524 2.385403 3.061403 0.000000 4.026044 2.784968 4.897478 4.728157 4.950150 4.205868 5.042081 6.360693 1.602035 4.681040 5.290143 5.908625 4.076335 5.300195 3.864857 5.819026 4.214400 5.605878 7.021438 6.775399 6.645534 3.595703 4.707699 2.557686 5.110932 2.773133 3.309800 0.972575 0.000000 3.527935 2.424357 3.884682 3.631667 4.785290 3.862527 3.737914 5.407458 1.561135 4.891309 5.066768 5.677515 4.176038 4.864044 3.335216 4.363113 2.811271 4.439931 5.876403 5.916425 5.859786 2.810318 3.701487 2.888278 4.875458 1.277581 1.929651 1.145422 1.659108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H16Cl2MoO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.827377"
                                 y3="0.283084"
                                 z3="-0.837011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.48254"
                                 y3="0.742258"
                                 z3="-0.794098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.069302"
                                 y3="-0.38208"
                                 z3="0.57671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.785952"
                                 y3="-0.87778"
                                 z3="0.979085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.942248"
                                 y3="-0.71933"
                                 z3="-1.989033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.767519"
                                 y3="1.4599"
                                 z3="-1.101634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.475756"
                                 y3="0.616935"
                                 z3="1.663281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.033561"
                                 y3="-1.563828"
                                 z3="0.562568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.17016"
                                 y3="2.092748"
                                 z3="-0.771812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.598153"
                                 y3="-0.227954"
                                 z3="-2.910686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.305141"
                                 y3="-1.599446"
                                 z3="-1.828012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.979274"
                                 y3="-1.051351"
                                 z3="-2.143832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.58356"
                                 y3="1.855617"
                                 z3="-2.111738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.821557"
                                 y3="1.145827"
                                 z3="-1.054726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.618093"
                                 y3="2.278679"
                                 z3="-0.384946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.446729"
                                 y3="0.114385"
                                 z3="2.640768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.787009"
                                 y3="1.470784"
                                 z3="1.699809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.499075"
                                 y3="0.981293"
                                 z3="1.49465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.15898"
                                 y3="-1.954804"
                                 z3="1.582453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.020148"
                                 y3="-1.245136"
                                 z3="0.193677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.666925"
                                 y3="-2.379058"
                                 z3="-0.073638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="0.88433"
                                 y3="-0.330422"
                                 z3="0.41077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a23"
                                 x3="1.770566"
                                 y3="-0.837208"
                                 z3="1.735231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a24"
                                 x3="2.540565"
                                 y3="0.861847"
                                 z3="-0.845233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a25"
                                 x3="1.267857"
                                 y3="-2.106823"
                                 z3="-1.014493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a26"
                                 x3="0.738263"
                                 y3="1.509093"
                                 z3="1.386076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.397542"
                                 y3="1.625563"
                                 z3="2.083095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a28"
                                 x3="0.302998"
                                 y3="3.001834"
                                 z3="-0.422906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.141204"
                                 y3="3.001593"
                                 z3="-0.916173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.578926"
                                 y3="2.459892"
                                 z3="0.54774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C6H16Cl2MoO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.9072</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5864609 0.3952232 0.3456245</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1602.20520272</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </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="1">IDoAtm=111111111111111111111111111111</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">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Keep R1 and R2 ints in memory in canonical form, NReq=2102567220.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 42.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 3.48D-14 1.08D-09 XBig12= 4.39D+02 6.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 2.46D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 5.38D+00 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 6.03D-02 2.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 1.89D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 3.13D-07 4.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 3.32D-10 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 3.58D-13 5.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 3.48D-14 1.08D-09 XBig12= 3.82D-16 1.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.34D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 153.00 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">177.182 2.045 144.822 -4.045 2.673 136.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.550 1.789 244.667 -1.970 -0.582 256.908</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="30">C O C O C C C C H H H H H H H H H H H H H Mo O Cl Cl O H O H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="30">13 17 13 17 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 95 17 35 35 17 1 17 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="30">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 -0.00000 0.00000 0.00000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="30">0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13181.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  8 11:20:16 2023</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-101.47165 -101.45822 -19.17928 -19.17579 -19.17339 -19.15377 -19.12892 -10.26059 -10.24911 -10.18559 -10.18271 -10.18236 -10.17008 -9.44824 -9.43441 -7.21000 -7.20581 -7.20527 -7.19644 -7.19201 -7.19138 -2.71391 -1.71954 -1.70866 -1.70257 -1.07006 -1.03930 -0.99439 -0.98863 -0.92792 -0.80917 -0.79855 -0.78341 -0.75686 -0.71622 -0.68753 -0.63216 -0.59487 -0.56972 -0.54503 -0.52492 -0.50572 -0.49401 -0.48112 -0.46583 -0.45455 -0.44281 -0.42873 -0.42611 -0.42380 -0.41598 -0.41116 -0.40591 -0.39566 -0.39176 -0.38777 -0.38294 -0.38006 -0.37488 -0.37013 -0.36203 -0.35228 -0.33240 -0.32213 -0.31602 -0.31382 -0.30510 -0.30056 -0.28839 -0.28409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.14572 -0.11061 -0.09897 -0.03402 0.02973 0.03625 0.05377 0.06942 0.07954 0.08506 0.09577 0.10460 0.10668 0.12191 0.12455 0.13141 0.13630 0.14843 0.15238 0.15979 0.16356 0.17197 0.18895 0.19401 0.19935 0.20769 0.21478 0.23060 0.23731 0.24293 0.25612 0.28369 0.28767 0.32883 0.33868 0.35533 0.37591 0.38016 0.39084 0.39665 0.42186 0.43801 0.44466 0.45383 0.48123 0.49293 0.49843 0.51447 0.54331 0.55000 0.55785 0.57521 0.58686 0.59607 0.60209 0.61410 0.62548 0.63107 0.64168 0.65011 0.65342 0.65926 0.66705 0.67138 0.68218 0.69319 0.69557 0.70195 0.70532 0.71096 0.71697 0.71885 0.72345 0.74159 0.74590 0.75471 0.76222 0.76824 0.77805 0.78414 0.80161 0.80715 0.81947 0.83293 0.83415 0.84126 0.85961 0.88472 0.91461 0.92661 0.94447 0.96311 0.98013 0.99232 1.00486 1.00784 1.02679 1.03257 1.06051 1.07291 1.08758 1.09782 1.12390 1.13386 1.13886 1.15596 1.17722 1.20634 1.21480 1.22561 1.23574 1.24427 1.26242 1.27414 1.28996 1.31110 1.31579 1.32808 1.34807 1.35993 1.37960 1.38715 1.40151 1.42027 1.43970 1.46938 1.47959 1.50071 1.50819 1.51646 1.52251 1.53134 1.53384 1.55305 1.56332 1.59422 1.62404 1.63073 1.64014 1.65510 1.68236 1.69871 1.72015 1.72530 1.74004 1.75082 1.75789 1.78129 1.78359 1.79336 1.80336 1.81229 1.82821 1.83554 1.84515 1.85303 1.86769 1.87636 1.87953 1.90780 1.94202 1.94752 1.95554 1.97280 1.98109 1.99550 2.01853 2.04079 2.04692 2.07715 2.08022 2.08902 2.11938 2.15480 2.17207 2.19050 2.21316 2.23558 2.26555 2.28385 2.36724 2.39063 2.40810 2.41878 2.44939 2.45328 2.49659 2.50703 2.51003 2.55618 2.56662 2.59546 2.60878 2.67824 2.68120 2.69833 2.70481 2.72849 2.75957 2.77096 2.77854 2.79244 2.81971 2.82760 2.84882 2.85881 2.86817 2.90237 2.90474 2.91332 2.92353 2.93368 2.94112 2.95303 2.97852 2.99718 3.02781 3.02982 3.05356 3.09924 3.10502 3.13543 3.18594 3.20224 3.41425 3.43343 3.50710 3.68807 3.83992 3.95213 39.57479</array>
                     <array dataType="xsd:double" dictRef="g:betaocc" size="70">-101.47165 -101.45822 -19.17928 -19.17579 -19.17339 -19.15377 -19.12892 -10.26059 -10.24911 -10.18559 -10.18271 -10.18236 -10.17008 -9.44824 -9.43441 -7.21000 -7.20581 -7.20527 -7.19644 -7.19201 -7.19138 -2.71391 -1.71954 -1.70866 -1.70257 -1.07006 -1.03930 -0.99439 -0.98863 -0.92792 -0.80917 -0.79855 -0.78341 -0.75686 -0.71622 -0.68753 -0.63216 -0.59487 -0.56972 -0.54503 -0.52492 -0.50572 -0.49401 -0.48112 -0.46583 -0.45455 -0.44281 -0.42873 -0.42611 -0.42380 -0.41598 -0.41116 -0.40591 -0.39566 -0.39176 -0.38777 -0.38294 -0.38006 -0.37488 -0.37013 -0.36203 -0.35228 -0.33240 -0.32213 -0.31602 -0.31382 -0.30510 -0.30056 -0.28839 -0.28409</array>
                     <array dataType="xsd:double" dictRef="g:betavirt" size="231">-0.14572 -0.11061 -0.09897 -0.03402 0.02973 0.03625 0.05377 0.06942 0.07954 0.08506 0.09577 0.10460 0.10668 0.12191 0.12455 0.13141 0.13630 0.14843 0.15238 0.15979 0.16356 0.17197 0.18895 0.19401 0.19935 0.20769 0.21478 0.23060 0.23731 0.24293 0.25612 0.28369 0.28767 0.32883 0.33868 0.35533 0.37591 0.38016 0.39084 0.39665 0.42186 0.43801 0.44466 0.45383 0.48123 0.49293 0.49843 0.51447 0.54331 0.55000 0.55785 0.57521 0.58686 0.59607 0.60209 0.61410 0.62548 0.63107 0.64168 0.65011 0.65342 0.65926 0.66705 0.67138 0.68218 0.69319 0.69557 0.70195 0.70532 0.71096 0.71697 0.71885 0.72345 0.74159 0.74590 0.75471 0.76222 0.76824 0.77805 0.78414 0.80161 0.80715 0.81947 0.83293 0.83415 0.84126 0.85961 0.88472 0.91461 0.92661 0.94447 0.96311 0.98013 0.99232 1.00486 1.00784 1.02679 1.03257 1.06051 1.07291 1.08758 1.09782 1.12390 1.13386 1.13886 1.15596 1.17722 1.20634 1.21480 1.22561 1.23574 1.24427 1.26242 1.27414 1.28996 1.31110 1.31579 1.32808 1.34807 1.35993 1.37960 1.38715 1.40151 1.42027 1.43970 1.46938 1.47959 1.50071 1.50819 1.51646 1.52251 1.53134 1.53384 1.55305 1.56332 1.59422 1.62404 1.63073 1.64014 1.65510 1.68236 1.69871 1.72015 1.72530 1.74004 1.75082 1.75789 1.78129 1.78359 1.79336 1.80336 1.81229 1.82821 1.83554 1.84515 1.85303 1.86769 1.87636 1.87953 1.90780 1.94202 1.94752 1.95554 1.97280 1.98109 1.99550 2.01853 2.04079 2.04692 2.07715 2.08022 2.08902 2.11938 2.15480 2.17207 2.19050 2.21316 2.23558 2.26555 2.28385 2.36724 2.39063 2.40810 2.41878 2.44939 2.45328 2.49659 2.50703 2.51003 2.55618 2.56662 2.59546 2.60878 2.67824 2.68120 2.69833 2.70481 2.72849 2.75957 2.77096 2.77854 2.79244 2.81971 2.82760 2.84882 2.85881 2.86817 2.90237 2.90474 2.91332 2.92353 2.93368 2.94112 2.95303 2.97852 2.99718 3.02781 3.02982 3.05356 3.09924 3.10502 3.13543 3.18594 3.20224 3.41425 3.43343 3.50710 3.68807 3.83992 3.95213 39.57479</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.anisospin">
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Mo</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">95</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">Cl</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">35</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.g">-0.0 -0.0 -0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">-0.0 -0.0 -0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                     </module>
                     <module cmlx:templateRef="atom">
                        <matrix cmlx:templateRef="baa"
                                cols="3"
                                dataType="xsd:double"
                                dictRef="g:axis"
                                rows="3">1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0</matrix>
                        <vector3 dictRef="g:coupling.au">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.mhz">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.g">0.0 0.0 0.0</vector3>
                        <vector3 dictRef="g:coupling.ten">0.0 0.0 0.0</vector3>
                        <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                        <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                        <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                     </module>
                  </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">-593.0470 -3.9612 -0.0017 0.0019 0.0026 5.7613 6.1901 59.6776 79.6789</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.570</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.139</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.129</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.534</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.991</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.417</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.613075e-85</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-85.212486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-196.209001</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.160491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.421245</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.194991e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.290013</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.180706</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.383852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.304533</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.306637e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.486625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.936006</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2000</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.9666 -114.1243 -114.6135</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2961 2.3761 1.5109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6015 -0.5561 -1.0454 7.2961 2.3761 1.5109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2073 9.5449 22.7435 26.3431 7.3213 12.4669 13.4648 14.6169 5.4270 5.1909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2431.8902 -1340.6987 -930.8670 9.4008 19.9592 54.2495 -11.9840 19.3213 4.5862 -608.6372 -561.5086 -358.2012 6.1007 2.3022 23.4354</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="70">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1602.2052027</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.984E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.942E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2290878</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2469234</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.0046295,-0.2100522,4.2146817,-1.8542127,0.1839794,3.8091394</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H16Cl2Mo1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5046995 -1.3782946 0.1472034</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="270"
                         units="nonsi:unknown">0.4138476 0.084699 0.094751 0.2858301 0.4463598 0.2602546 0.221203 0.192373 0.5830098 -1.3569253 -0.2054704 -0.1770688 -0.1329894 -0.8114395 -0.4475729 -0.1545602 -0.4622679 -1.051014 0.3913508 0.474706 0.1295558 0.0864737 0.5659975 0.1206077 0.0519324 0.3628723 0.3595251 -0.5264652 -0.2778143 -0.0362728 -0.3654069 -1.660095 -0.4421666 -0.1037034 -0.5736789 -0.5765531 -0.0796252 -0.0383747 0.0259331 -0.0700335 -0.022267 0.0642841 -0.0126113 0.0178671 -0.1296549 -0.1013238 -0.0749204 -0.0134265 -0.0311347 0.0338118 -0.005526 -0.0080375 -0.0044254 -0.0163374 -0.0321054 -0.1252679 -0.0081416 -0.01477 -0.0895341 0.0158131 0.0046583 -0.1210635 -0.1277569 -0.0040376 -0.09091 0.0347429 0.0032216 -0.0249548 -0.0310172 0.0379711 -0.024356 -0.0358565 0.6350421 -0.2274309 -0.4016576 -0.2428647 0.3221212 0.2951793 -0.5363672 0.3602842 0.8219324 0.0100041 0.0800927 -0.0299817 0.0805185 -0.0187777 0.0540758 0.008637 0.0054755 0.0468049 -0.0430425 -0.0175051 0.0457166 -0.0101788 0.0639094 0.0387442 0.0200023 0.0215453 0.0644077 0.0693733 -0.0355498 -0.0292121 -0.039506 -0.0344405 -0.1097883 -0.0376021 -0.0720862 -0.0407629 -0.012963 0.02213 -0.0345079 0.1020327 -0.0160985 0.0551452 -0.0392106 0.0481148 0.0513667 0.0447669 -0.0035659 -0.0007112 -0.0562915 -0.0591846 -0.0821961 -0.0163757 -0.0785321 0.0211776 0.0449674 -0.022396 0.0206965 -0.014894 0.061936 0.0220503 0.0589681 0.0342857 -0.0779569 -0.0178215 0.0993728 -0.046753 0.0470821 0.0323458 0.047615 -0.0172766 0.0375555 0.0424551 0.0482519 0.0408233 0.0431406 0.0510772 0.0629059 -0.0480907 0.0469136 -0.0143234 0.0020765 -0.0098116 -0.113053 -0.0299549 -0.0812549 -0.0230999 -0.0238504 -0.0302819 0.015429 0.0507331 0.0196519 0.0949979 -0.01204 0.0689435 -0.0115874 0.0121837 -0.0578114 0.0625504 0.0305059 -0.0300062 -0.0559117 -0.0535113 -0.0437409 0.0068605 -0.0455025 -0.0355819 -0.0766863 0.0264526 0.0501898 -0.0204529 0.0585732 -0.0504309 0.0338723 0.0550934 0.0457956 0.0240501 -0.0131896 2.7455416 0.4682526 -0.0250044 0.3404577 3.0639118 0.1666616 0.0242106 0.307174 2.9215932 -1.1049428 -0.0790692 -0.5210686 0.1064294 -0.2942373 0.075583 -0.6312302 -0.054617 -0.8477573 -0.3796777 0.2801264 0.1660756 0.1511384 -1.0202977 -0.248705 0.107064 -0.2228631 -0.3610252 -0.4459531 -0.18962 0.318408 -0.2025592 -0.3810038 0.2257907 0.4585144 0.3150815 -0.8007638 -0.9972688 0.0421208 0.39774 0.120545 -0.6290853 0.187526 0.2534898 0.1389831 -1.060234 0.1455049 -0.0108595 0.0195389 -0.006022 0.2657947 -0.0516944 -0.0037572 -0.022023 0.3808102 -1.1260762 0.3392281 0.2872371 0.323739 -0.4657174 -0.1700976 0.1556786 -0.1939474 -0.7674903 0.4358501 -0.1383419 -0.1115532 -0.0108095 0.2872196 0.0231812 -0.0580113 0.0520202 0.2677488 1.2137036 -0.3000358 -0.111244 -0.3946019 0.3147742 -0.0135811 0.2473796 -0.0747916 0.2357531</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">144.5943027|12.7088977|167.1202606|0.3975549|12.9866566|147.2754525</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        id="a12"
                        x3="-1.14736654"
                        y3="1.56294396"
                        z3="-2.12563316"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.30218975"
                        y3="2.22341516"
                        z3="-0.2471759"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.8114815"
                        y3="0.52637354"
                        z3="-0.42874585"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.93214748"
                        y3="1.25225183"
                        z3="1.19570147"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.14857524"
                        y3="-0.62136637"
                        z3="2.12692618"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.05724283"
                        y3="0.62165185"
                        z3="2.52862112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.47339092"
                        y3="-0.70334253"
                        z3="1.39545171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.06601"
                        y3="-0.84225937"
                        z3="-0.11325084"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4506712"
                        y3="-0.64936355"
                        z3="-1.02780384"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.91988807"
                        y3="0.45751731"
                        z3="-1.3190612"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="0.97761131"
                        y3="3.29969765"
                        z3="1.67454045"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.31490251"
                        y3="3.18920957"
                        z3="2.67248288"/>
                  <atom elementType="Cl"
                        id="a24"
                        x3="0.19248619"
                        y3="5.50890635"
                        z3="2.1696531"/>
                  <atom elementType="Cl"
                        id="a25"
                        x3="1.96880984"
                        y3="4.21157797"
                        z3="-0.20164421"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-0.15275985"
                        y3="2.84682646"
                        z3="3.36969341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.32465823"
                        y3="2.99183459"
                        z3="4.19739736"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.29493615"
                        y3="3.72278155"
                        z3="2.79182519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1475738"
                        y3="4.68412652"
                        z3="2.79063077"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.33570052"
                        y3="3.31901726"
                        z3="3.27019071"/>
               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.9072</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12O2.2ClH.Mo.H4O2.O/c1-5(2,7)6(3,4)8;;;;1-3-2;/h1-4H3;2*1H;;1H,2H2;/q-2;;;+4;;/p-2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:5,6,7,8,1,3,2,4;24;25;22;26,28,30;23/E:(1,2,3,4)(5,6)(7,8);;;;;/CRV:7-1,8-1;;;;2.3,3.2;/rA:30COCOCCCCHHHHHHHHHHHHHMoO1ClClO3HO3HH2/rB:s1;s1;s3;s1;s1;s3;s3;;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s2s4;s22;s22;s22;s22;s26;s9;s28;s26s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
