<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078471</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="2.2808" y3="0.5127" z3="0.2808"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.4255"
                        y3="0.9535"
                        z3="-0.1818"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.1364"
                        y3="-0.7663"
                        z3="0.2131"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.1988"
                        y3="1.4944"
                        z3="-0.1305"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.5257"
                        y3="-1.1023"
                        z3="0.0055"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3798"
                        y3="-0.3903"
                        z3="0.0232"/>
                  <atom elementType="C" id="a7" x3="0.5449" y3="0.4126" z3="0.1104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.8405"
                        y3="-1.1142"
                        z3="-0.3207"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2251"
                        y3="1.5504"
                        z3="-0.3568"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.5298"
                        y3="-2.1062"
                        z3="0.1544"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.4330"
                        y3="-0.6760"
                        z3="-0.1558"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.9330"
                        y3="-1.1448"
                        z3="-0.3074"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.4948"
                        y3="-1.2776"
                        z3="-1.3449"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4585"
                        y3="-1.9091"
                        z3="0.3253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 N 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.12389999999999</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/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13991.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000078471.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078471</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 14 14 14 14 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 2 2 2 2 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 2 2 3 3 4 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 4 6 9 6 7 7 6 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7471 1.8226 1.3416 1.3601 1.0131 1.3128 1.3655 1.3347 1.3492 1.0149 1.0154 1.093 1.0932 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">7 4 4 6 6 2 6 6 10 2 2 3 1 1 3 1 1 1 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">8 6 9 9 7 7 10 11 11 3 5 5 3 4 4 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">102.814 111.2134 119.3889 129.3977 102.3811 100.9293 121.5681 122.6464 115.7856 109.6697 119.3981 130.9322 122.5391 121.6544 115.8065 109.1426 110.2116 110.2873 108.8615 108.767 109.5376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">8 8 7 7 7 6 9 4 4 9 9 7 7 6 6 2 2 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 7 8 8 8 4 4 6 6 6 6 6 6 7 7 7 7 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">3 4 12 13 14 7 7 3 5 3 5 2 5 1 4 1 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">29.9982 -149.975 177.0695 57.5677 -63.4987 0.0046 -179.9835 0.0128 -179.9731 179.9994 0.0134 -0.0233 179.9605 -179.9461 0.0285 179.9542 -0.0208 179.9922 0.0097 -0.0075 -179.99</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10338 LenC2= 1979 LenP2D= 7064.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 3.56D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 66</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="36">0.00146 0.00290 0.02040 0.02158 0.02268 0.02364 0.02417 0.03945 0.04510 0.09888 0.10372 0.12695 0.13807 0.16011 0.16038 0.16171 0.16311 0.19677 0.23389 0.24689 0.24923 0.29076 0.29503 0.32036 0.34433 0.34550 0.34843 0.42344 0.45097 0.45182 0.45622 0.46582 0.55015 0.56108 0.58400 0.64670</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.99663428D-07.</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">0.00095419 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000095 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">3.41223 3.55684 2.68534 2.60859 1.92091 2.56845 2.63715 2.57191 2.60151 1.91893 1.91674 2.08111 2.07611 2.07635 1.72387 1.93032 2.06430 2.28856 1.80141 1.75701 2.05218 2.14173 2.08927 1.91281 2.18922 2.18115 2.15432 2.10564 2.02322 1.83950 1.91736 1.91860 1.93517 1.93440 1.91753 -0.00933 3.13265 3.13015 1.04447 -1.06762 0.00087 -3.14095 -0.00015 3.14045 -3.14148 -0.00088 -0.00063 -3.14123 -3.13993 0.00130 3.13989 -0.00134 -3.13885 0.00160 0.00682 -3.13591</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">0.00004 0.00010 -0.00004 -0.00009 -0.00001 -0.00005 0.00004 -0.00018 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00004 0.00002 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00006 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00005 0.00010 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00006 0.00003 0.00003 -0.00005 0.00002 -0.00008 -0.00001 0.00008 0.00007 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00008 -0.00004 -0.00019 -0.00002 0.00007 0.00009 0.00285 0.00278 0.00179 0.00179 0.00183 -0.00108 -0.00047 0.00080 0.00062 0.00008 -0.00010 -0.00013 0.00005 -0.00069 -0.00063 0.00111 0.00105 0.00022 0.00001 0.00005 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">0.00028 0.00038 -0.00016 -0.00004 -0.00003 -0.00013 0.00027 -0.00039 0.00010 -0.00001 -0.00002 -0.00005 -0.00006 -0.00009 -0.00004 0.00001 0.00010 -0.00011 -0.00001 0.00012 -0.00030 -0.00002 0.00032 -0.00005 0.00002 0.00002 -0.00003 0.00011 -0.00008 -0.00025 0.00001 -0.00031 0.00020 0.00031 0.00002 -0.00391 -0.00196 0.00060 0.00050 0.00066 0.00027 -0.00040 -0.00079 -0.00017 0.00000 0.00062 0.00092 0.00030 0.00107 -0.00080 -0.00148 0.00033 -0.00125 -0.00055 -0.00079 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">0.00033 0.00048 -0.00015 -0.00003 -0.00002 -0.00015 0.00027 -0.00039 0.00008 -0.00001 -0.00003 -0.00006 -0.00004 -0.00011 -0.00003 -0.00005 0.00013 -0.00008 -0.00006 0.00015 -0.00038 -0.00003 0.00040 0.00003 0.00000 -0.00003 -0.00006 0.00012 -0.00007 -0.00017 -0.00003 -0.00050 0.00018 0.00038 0.00011 -0.00107 0.00082 0.00240 0.00229 0.00249 -0.00081 -0.00087 0.00001 0.00044 0.00008 0.00051 0.00078 0.00035 0.00038 -0.00143 -0.00036 0.00139 -0.00103 -0.00053 -0.00074 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.41256 3.55731 2.68519 2.60856 1.92088 2.56830 2.63742 2.57152 2.60159 1.91892 1.91671 2.08105 2.07607 2.07624 1.72384 1.93028 2.06443 2.28848 1.80135 1.75716 2.05180 2.14170 2.08968 1.91283 2.18923 2.18112 2.15426 2.10576 2.02316 1.83933 1.91732 1.91811 1.93535 1.93478 1.91764 -0.01039 3.13347 3.13255 1.04676 -1.06513 0.00006 3.14136 -0.00014 3.14090 -3.14140 -0.00036 0.00015 -3.14089 -3.13955 -0.00013 3.13953 0.00004 -3.13988 0.00107 0.00608 -3.13616</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">0.000180 0.000040 0.003663 0.000954</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.292331e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 1 2 2 2 3 3 4 5 5 5 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 4 6 9 6 7 7 6 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.8057 1.8822 1.421 1.3804 1.0165 1.3592 1.3955 1.361 1.3767 1.0155 1.0143 1.1013 1.0986 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">7 4 4 6 6 2 6 6 10 2 2 3 1 1 3 1 1 1 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">8 6 9 9 7 7 10 11 11 3 5 5 3 4 4 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">98.7703 110.5994 118.2756 131.125 103.2132 100.6693 117.5812 122.7118 119.7066 109.5959 125.4332 124.9709 123.4335 120.6443 115.9222 105.3953 109.8564 109.9278 110.8771 110.8331 109.8662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">8 8 7 7 7 6 9 4 4 9 9 7 7 6 6 2 2 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">7 7 8 8 8 4 4 6 6 6 6 6 6 7 7 7 7 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="20">3 4 12 13 14 7 7 3 5 3 5 2 5 1 4 1 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="20">-0.5343 179.4876 179.3444 59.8438 -61.1699 0.0496 180.0366 -0.0086 179.9346 -179.9933 -0.0502 -0.036 -179.9795 -179.9045 0.0745 179.9027 -0.077 -179.8428 0.0918 0.3907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="2.2808" y3="0.5127" z3="0.2808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.4255"
                                 y3="0.9535"
                                 z3="-0.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.1364"
                                 y3="-0.7663"
                                 z3="0.2131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.1988"
                                 y3="1.4944"
                                 z3="-0.1305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.5257"
                                 y3="-1.1023"
                                 z3="0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3798"
                                 y3="-0.3903"
                                 z3="0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.5449" y3="0.4126" z3="0.1104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.8405"
                                 y3="-1.1142"
                                 z3="-0.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.2251"
                                 y3="1.5504"
                                 z3="-0.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.5298"
                                 y3="-2.1062"
                                 z3="0.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.4330"
                                 y3="-0.6760"
                                 z3="-0.1558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.9330"
                                 y3="-1.1448"
                                 z3="-0.3074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.4948"
                                 y3="-1.2776"
                                 z3="-1.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.4585"
                                 y3="-1.9091"
                                 z3="0.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 N 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.12389999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.760979 0.000000 2.735558 2.185277 0.000000 2.698392 1.341640 2.287514 0.000000 5.078037 2.339195 2.421724 3.489385 0.000000 3.779121 1.360115 1.312814 2.229457 1.349201 0.000000 1.747113 2.064081 1.365475 1.334696 3.425567 2.087276 0.000000 1.822600 4.742724 3.044324 4.009777 5.376119 4.295722 2.790474 0.000000 4.667600 1.013052 3.170891 2.039666 2.694149 2.150639 3.030803 5.723784 0.000000 5.478730 3.270210 2.743564 4.298726 1.014891 2.069789 3.974930 5.481779 3.704712 0.000000 5.852447 2.585731 3.318405 3.895039 1.015353 2.080696 4.132747 6.290947 2.540921 1.719729 0.000000 2.413100 5.756054 4.119976 4.905960 6.466415 5.376282 3.752236 1.093009 6.722257 6.550216 7.382460 0.000000 2.427730 4.658257 3.100323 4.051448 5.201897 4.203751 2.962564 1.093249 5.590294 5.308586 6.075746 1.778331 0.000000 2.428718 4.851503 2.837620 4.341982 5.059194 4.138909 3.016345 1.093209 5.862551 4.995117 6.038358 1.777249 1.785967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3364849 1.1069347 0.9042557</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-10.00762 -9.95506 -9.90321 -7.67727 -5.70087 -5.69466 -5.68579 -1.02411 -0.87740 -0.84174 -0.76067 -0.71426 -0.61185 -0.59642 -0.55627 -0.51667 -0.47617 -0.45958 -0.43431 -0.38933 -0.37172 -0.35529 -0.31238 -0.28450 -0.26986 -0.26007 -0.22396 -0.20754 -0.16857</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.00582 0.02076 0.03044 0.05273 0.05841 0.07729 0.09328 0.14004 0.16992 0.17775 0.18387 0.19106 0.21380 0.23585 0.25802 0.26898 0.27424 0.27668 0.29185 0.34063 0.35254 0.37250 0.40185 0.43501 0.46309 0.46936 0.48996 0.50411 0.51705 0.52721 0.54855 0.57526 0.60532 0.61617 0.62760 0.65289 0.67014 0.72999 0.78442 0.79953 0.82461 0.85406 0.89266 0.91133 0.93574 1.00087 1.06181 1.08514 1.09008 1.14818 1.24590 1.35873 1.40348 1.42903 5.14351 5.15476 5.22254 7.43309 22.43506 22.47600 22.56262 31.39075 31.44841 31.51688 31.54002 191.69170</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-88.07367 -14.06831 -14.03315 -14.01473 -13.98737 -10.00762 -9.95506 -9.90321 -7.67727 -5.70087 -5.69466 -5.68579 -1.02411 -0.87740 -0.84174 -0.76067 -0.71426 -0.61185 -0.59642 -0.55627 -0.51667 -0.47617 -0.45958 -0.43431 -0.38933 -0.37172 -0.35529 -0.31238 -0.28450 -0.26986 -0.26007 -0.22396 -0.20754 -0.16857 -0.00582 0.02076 0.03044 0.05273 0.05841 0.07729 0.09328 0.14004 0.16992 0.17775 0.18387 0.19106 0.21380 0.23585 0.25802 0.26898 0.27424 0.27668 0.29185 0.34063 0.35254 0.37250 0.40185 0.43501 0.46309 0.46936 0.48996 0.50411 0.51705 0.52721 0.54855 0.57526 0.60532 0.61617 0.62760 0.65289 0.67014 0.72999 0.78442 0.79953 0.82461 0.85406 0.89266 0.91133 0.93574 1.00087 1.06181 1.08514 1.09008 1.14818 1.24590 1.35873 1.40348 1.42903 5.14351 5.15476 5.22254 7.43309 22.43506 22.47600 22.56262 31.39075 31.44841 31.51688 31.54002 191.69170</array>
                     <matrix cols="100"
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                             dictRef="g:orbitalcoeff"
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0.93160 -0.27094 0.51441 -0.20233 2.04369 0.70755 0.22139 -0.01070 0.03150 0.36204 0.11513 0.07458 -0.13505 -0.05964 -0.03102 0.00142 -0.18625 0.00303 -0.00240 0.00319 0.02511 -0.01034</matrix>
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                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="100">0.74100 1.22742 0.97675 1.00847 1.08488 0.79232 1.79084 1.79717 1.80962 0.21176 0.21063 0.20920 0.60827 0.69130 0.84311 0.31393 0.49877 0.87967 1.15911 0.83114 0.84046 0.66293 0.97125 0.98335 1.18358 0.15517 0.17844 0.44068 1.15965 0.83043 0.88141 0.69670 0.92371 1.10018 0.95251 -0.04416 0.23440 0.31373 1.15989 0.83016 0.89968 0.78426 0.80447 1.12087 0.95582 -0.08439 0.22816 0.28638 1.15894 0.83151 0.81293 0.70118 0.96180 0.99302 1.23606 0.15793 0.22177 0.54279 1.17425 0.81431 0.78259 0.13691 0.90604 0.83596 0.86309 0.01173 0.13026 0.16395 1.17425 0.81423 0.77854 0.49184 0.90854 0.84853 0.87193 -0.01265 0.21434 0.25503 1.17420 0.81438 0.72534 0.81066 0.94156 0.84303 0.94773 0.22295 0.14646 0.24250 0.49363 0.17963 0.48764 0.17109 0.49288 0.19158 0.50894 0.23753 0.50988 0.22430 0.50846 0.20898</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8590 -0.3651 0.2874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0202 -6.2366 -7.7836 -3.8590 -0.3651 0.2874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.5040 -18.0503 -5.3559 -35.3176 -17.2990 -9.5712 -17.7336 -0.5619 0.2914 3.5119</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-984.1395 -335.4034 -81.5826 -33.7968 -4.8873 3.7814 -7.7871 -13.1236 -2.7018 -217.3337 -234.7369 -73.2230 -5.9068 -1.2970 -9.3183</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="S"
                                 id="a1"
                                 x3="2.380992"
                                 y3="0.635161"
                                 z3="-0.133967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.490378"
                                 y3="1.051329"
                                 z3="-0.008389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.107161"
                                 y3="-0.704142"
                                 z3="-0.136354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.191513"
                                 y3="1.627728"
                                 z3="-0.01143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.484884"
                                 y3="-1.186283"
                                 z3="-0.099192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.411213"
                                 y3="-0.324799"
                                 z3="-0.082752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.580205"
                                 y3="0.509514"
                                 z3="-0.091173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794563"
                                 y3="-1.198795"
                                 z3="-0.224723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.292907"
                                 y3="1.672907"
                                 z3="0.045085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.288681"
                                 y3="-2.181081"
                                 z3="-0.154202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.446193"
                                 y3="-0.864836"
                                 z3="-0.062376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.893829"
                                 y3="-1.248789"
                                 z3="-0.268514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.34643"
                                 y3="-1.638211"
                                 z3="-1.126432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.41531"
                                 y3="-1.712903"
                                 z3="0.669218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 N 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.12389999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.895700 0.000000 2.825711 2.238603 0.000000 2.760071 1.421019 2.336737 0.000000 5.195731 2.450346 2.426398 3.631241 0.000000 3.912156 1.380407 1.359163 2.303283 1.376661 0.000000 1.805672 2.141899 1.395519 1.360997 3.502936 2.159142 0.000000 1.882198 4.844644 2.944909 4.117205 5.280954 4.297973 2.799917 0.000000 4.791066 1.016499 3.234311 2.102639 2.869257 2.187362 3.102712 5.848232 0.000000 5.453208 3.332720 2.634521 4.350348 1.015453 2.054468 3.933673 5.177763 3.859139 0.000000 6.017575 2.738579 3.343715 4.099807 1.014297 2.105517 4.254592 6.251793 2.789580 1.755211 0.000000 2.419927 5.860708 4.040053 5.003046 6.381266 5.388111 3.755421 1.101274 6.849114 6.253453 7.352948 0.000000 2.480806 4.817130 2.805860 4.283776 4.959945 4.115118 2.967159 1.098630 5.818883 4.766990 5.940102 1.811661 0.000000 2.481872 4.832653 2.833621 4.291693 4.987954 4.139392 2.980762 1.098758 5.832715 4.798411 5.967551 1.811287 1.798522 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9258823 1.0964675 0.8618597</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10338 LenC2= 1980 LenP2D= 7032.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 4.10D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-734.296130096565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.316235046690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020104950125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.427269861172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111034814482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.426352755980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000917105192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.438740367312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012387611332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439176876944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436509632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439240503755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063626810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439248636465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008132711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439249765283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001128817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269511961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019746678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269608630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269594393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269615466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269615839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269615886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439269615902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-734.439269616</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.327122541794e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.607095074614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.022695948960e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13727215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49778 IEndB=       49778 NGot=   939524096 MDV=   926720544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720544 LenY=   926710103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.99084584e+00 -9.16855070e-01 -4.21621726e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">16 7 7 7 7 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028485372 0.028172417 0.012480466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048742937 0.011387402 -0.003541514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017443787 -0.033274043 0.006403548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035408572 0.035716073 -0.004033802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027291073 -0.029246928 0.001051623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034108943 0.004332385 -0.005334065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026318776 -0.001629819 -0.000717962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973776 -0.018388977 -0.005174255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002470939 0.001974399 0.000075127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005116863 -0.000351804 0.000640580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671326 0.002824286 -0.000175613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005270355 0.004888192 0.001657044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001618521 -0.002323215 -0.004808399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002508863 -0.004080367 0.001477221</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048742937</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017124782</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455130342903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455169856251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039513348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170132052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170211948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170464888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170471006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170471103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170471127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455170471141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-734.455170471</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.319597143838e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.586454693569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.924863460739e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13727215.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49778 IEndB=       49778 NGot=   939524096 MDV=   926720544</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720544 LenY=   926710103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-88.084702 -14.069363 -14.036099 -14.017413 -13.990406 -10.014673 -9.963341 -9.910223 -7.685762 -5.709382 -5.703906 -5.694522 -0.984122 -0.865051 -0.817233 -0.752928 -0.705257 -0.601490 -0.585990 -0.548381 -0.512059 -0.476034 -0.443783 -0.413331 -0.386965 -0.369572 -0.343678 -0.304054 -0.286838 -0.269592 -0.266998 -0.220231 -0.208458 -0.173142 -0.012868 0.007292 0.024877 0.026152 0.042075 0.070242 0.090779 0.131108 0.135666 0.168928 0.175779 0.181446 0.209276 0.229668 0.256597 0.270654 0.277885 0.282031 0.286239 0.342357 0.345499 0.362695 0.388377 0.403760 0.451515 0.469124 0.475379 0.488693 0.505521 0.510451 0.546562 0.586516 0.605641 0.611597 0.615170 0.636017 0.667944 0.728503 0.768077 0.805357 0.821619 0.834861 0.880654 0.908508 0.935764 1.002508 1.060613 1.080239 1.100330 1.191989 1.254743 1.361879 1.405257 1.438332 5.131174 5.139522 5.197606 7.415760 22.407420 22.455135 22.555459 31.399453 31.451369 31.492273 31.534463 191.667622</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="100">121.096194 22.045641 22.047005 22.048890 22.046943 15.957569 15.955222 15.956555 18.392657 17.452417 17.460811 17.473754 1.841052 1.974604 2.087546 2.118554 1.948267 1.642217 1.797486 1.571870 1.838278 1.694325 1.746548 1.233452 1.348027 1.006916 1.502577 1.449225 1.897441 2.048840 1.631491 1.937468 1.784783 1.945230 2.108352 1.896918 1.902530 2.118358 2.074293 1.438855 1.392971 1.280848 2.491146 1.723777 0.937894 1.343870 1.539188 1.638375 1.286424 1.408905 1.432034 1.299943 1.374852 1.326129 2.418063 1.503217 2.739541 2.383257 2.493585 2.905940 2.087405 3.176592 2.996147 2.039862 2.089068 1.971033 2.194642 2.542312 2.361375 2.212458 2.222332 2.543850 2.507549 2.741220 2.712260 2.677870 2.833468 3.238156 3.019515 2.617572 2.603729 2.533317 2.690987 2.638284 3.694069 3.788541 3.837160 4.035994 13.839670 13.882588 13.886962 29.760438 57.398250 57.402366 57.392552 80.081941 80.076367 80.057046 80.070914 495.210162</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.319597143838D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT415.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:15:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N N N N C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.304880 -0.406093 -0.048557 0.014689 -0.617927 0.180925 -0.344572 -0.868802 0.326737 0.341267 0.315535 0.253526 0.265825 0.282567</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-10.01467 -9.96334 -9.91022 -7.68576 -5.70938 -5.70391 -5.69452 -0.98412 -0.86505 -0.81723 -0.75293 -0.70526 -0.60149 -0.58599 -0.54838 -0.51206 -0.47603 -0.44378 -0.41333 -0.38697 -0.36957 -0.34368 -0.30405 -0.28684 -0.26959 -0.26700 -0.22023 -0.20846 -0.17314</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">0.74105 1.22734 0.97783 1.00781 1.09078 0.82207 1.78975 1.79357 1.81186 0.21211 0.21142 0.20908 0.59046 0.64092 0.86819 0.35334 0.44501 0.94928 1.15921 0.83113 0.83766 0.69561 0.94901 0.95861 1.18026 0.19424 0.16710 0.45939 1.15976 0.83036 0.88336 0.74414 0.89909 1.08182 0.94822 -0.02869 0.25610 0.33881 1.16010 0.83000 0.90970 0.81949 0.75462 1.08838 0.96611 -0.05842 0.24371 0.31431 1.15898 0.83149 0.81374 0.71039 0.96043 0.97496 1.23812 0.16095 0.21543 0.55337 1.17435 0.81441 0.78144 0.15998 0.88735 0.82331 0.84295 0.02392 0.09296 0.17499 1.17440 0.81427 0.77913 0.49736 0.88292 0.83778 0.84144 -0.01968 0.17180 0.26094 1.17428 0.81435 0.72690 0.81388 0.94028 0.78424 0.96536 0.22002 0.13217 0.26444 0.49006 0.18456 0.48592 0.16975 0.49193 0.18768 0.50687 0.25295 0.50612 0.21601 0.50630 0.21700</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N N N N C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.258131 -0.432217 -0.112982 -0.027988 -0.617857 0.224340 -0.240355 -0.835926 0.325374 0.344337 0.320394 0.240179 0.277863 0.276706</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88486079e+00 -1.05654039e+00 -3.43039402e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.7908 -2.6855 -0.0087</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4922</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-35.3035 -54.9357 -57.6134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8977 -0.2285 0.4963</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9807 -5.6515 -8.3292 -3.8977 -0.2285 0.4963</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-100.5250 -29.2968 18.2209 -36.3927 -18.3310 4.2334 -18.1213 -4.9329 5.4586 -0.2651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1010.7266 -382.9626 -73.1125 -44.7013 15.3906 -4.4834 -4.0492 20.1165 -6.0627 -227.5501 -240.5314 -80.2108 3.0951 8.4614 -13.2067</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-734.4551705</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.737E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.72E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3943115,-4.201775,-6.1925365,-2.8978484,-0.1698623,0.3689905</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H6N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8848608 -1.0565404 -0.0034304</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.38099248"
                        y3="0.63516074"
                        z3="-0.13396731">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011204 0.000089590 -0.000004099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006511 -0.000041741 -0.000001138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000075673 -0.000029135 -0.000103383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000044823 -0.000203471 -0.000135408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068107 -0.000019387 -0.000002628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000093278 0.000084695 0.000050738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000101102 0.000198622 0.000207505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000080746 -0.000174418 -0.000005730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000610 -0.000014146 0.000018056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035812 0.000004291 -0.000019421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014100 0.000002485 0.000017324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023766 0.000028655 -0.000010708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001619 0.000020270 0.000004137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020055 0.000053690 -0.000015244</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.49037803"
                        y3="1.05132907"
                        z3="-0.00838872"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.10716099"
                        y3="-0.70414157"
                        z3="-0.13635405"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.19151312"
                        y3="1.62772809"
                        z3="-0.01142964"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.48488392"
                        y3="-1.18628293"
                        z3="-0.09919222"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41121266"
                        y3="-0.32479869"
                        z3="-0.08275201"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.58020527"
                        y3="0.50951371"
                        z3="-0.09117271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7945626"
                        y3="-1.19879502"
                        z3="-0.22472277"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.29290698"
                        y3="1.67290683"
                        z3="0.04508487"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.28868112"
                        y3="-2.18108094"
                        z3="-0.1542019"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.44619318"
                        y3="-0.86483619"
                        z3="-0.06237587"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.8938294"
                        y3="-1.24878923"
                        z3="-0.26851395"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.34643009"
                        y3="-1.63821063"
                        z3="-1.12643158"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.41531014"
                        y3="-1.71290324"
                        z3="0.66921787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.12389999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078471</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H6N4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.38099"
                        y3="0.63516"
                        z3="-0.13397"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.49038"
                        y3="1.05133"
                        z3="-0.00839"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.10716"
                        y3="-0.70414"
                        z3="-0.13635"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.19151"
                        y3="1.62773"
                        z3="-0.01143"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.48488"
                        y3="-1.18628"
                        z3="-0.09919"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.41121"
                        y3="-0.3248"
                        z3="-0.08275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.58021"
                        y3="0.50951"
                        z3="-0.09117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.79456"
                        y3="-1.1988"
                        z3="-0.22472"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.29291"
                        y3="1.67291"
                        z3="0.04509"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.28868"
                        y3="-2.18108"
                        z3="-0.1542"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.44619"
                        y3="-0.86484"
                        z3="-0.06238"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.89383"
                        y3="-1.24879"
                        z3="-0.26851"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.34643"
                        y3="-1.63821"
                        z3="-1.12643"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.41531"
                        y3="-1.7129"
                        z3="0.66922"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 N 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.12389999999999</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/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14534.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000078471-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078471</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 14 14 14 14 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 2 2 2 2 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000209 0.000077 0.024111 0.009034</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.763539e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">427.5534576107</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.380992"
                                 y3="0.635161"
                                 z3="-0.133967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.490378"
                                 y3="1.051329"
                                 z3="-0.008389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.107161"
                                 y3="-0.704142"
                                 z3="-0.136354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.191513"
                                 y3="1.627728"
                                 z3="-0.01143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.484884"
                                 y3="-1.186283"
                                 z3="-0.099192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.411213"
                                 y3="-0.324799"
                                 z3="-0.082752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.580205"
                                 y3="0.509514"
                                 z3="-0.091173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794563"
                                 y3="-1.198795"
                                 z3="-0.224723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.292907"
                                 y3="1.672907"
                                 z3="0.045085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.288681"
                                 y3="-2.181081"
                                 z3="-0.154202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.446193"
                                 y3="-0.864836"
                                 z3="-0.062376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.893829"
                                 y3="-1.248789"
                                 z3="-0.268514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.34643"
                                 y3="-1.638211"
                                 z3="-1.126432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.41531"
                                 y3="-1.712903"
                                 z3="0.669218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 N 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.12389999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.895699 0.000000 2.825711 2.238603 0.000000 2.760070 1.421019 2.336737 0.000000 5.195731 2.450346 2.426398 3.631241 0.000000 3.912156 1.380408 1.359164 2.303284 1.376661 0.000000 1.805672 2.141899 1.395519 1.360996 3.502936 2.159142 0.000000 1.882199 4.844644 2.944910 4.117205 5.280954 4.297974 2.799917 0.000000 4.791065 1.016500 3.234311 2.102639 2.869257 2.187363 3.102712 5.848232 0.000000 5.453208 3.332720 2.634520 4.350348 1.015453 2.054468 3.933673 5.177763 3.859139 0.000000 6.017574 2.738579 3.343715 4.099806 1.014297 2.105516 4.254591 6.251793 2.789580 1.755211 0.000000 2.419927 5.860708 4.040053 5.003045 6.381266 5.388111 3.755421 1.101273 6.849113 6.253452 7.352947 0.000000 2.480807 4.817130 2.805860 4.283777 4.959945 4.115118 2.967159 1.098630 5.818883 4.766990 5.940101 1.811661 0.000000 2.481872 4.832652 2.833620 4.291692 4.987954 4.139392 2.980762 1.098759 5.832715 4.798410 5.967551 1.811287 1.798522 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H6N4S</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="S"
                                 id="a1"
                                 x3="-2.098502"
                                 y3="-0.504625"
                                 z3="-0.004455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.756605"
                                 y3="-1.06548"
                                 z3="0.003282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.436964"
                                 y3="0.742793"
                                 z3="-0.002905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.437502"
                                 y3="-1.593932"
                                 z3="0.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.83118"
                                 y3="1.136669"
                                 z3="-0.001534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.726915"
                                 y3="0.314602"
                                 z3="-0.000855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.293782"
                                 y3="-0.446105"
                                 z3="-0.000647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.445648"
                                 y3="1.345254"
                                 z3="0.006088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.536513"
                                 y3="-1.717408"
                                 z3="0.005785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.670847"
                                 y3="2.139384"
                                 z3="-0.002292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.780478"
                                 y3="0.779429"
                                 z3="-0.004786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.543018"
                                 y3="1.436872"
                                 z3="-0.007605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.002575"
                                 y3="1.813156"
                                 z3="-0.883711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.026884"
                                 y3="1.799698"
                                 z3="0.914597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 N 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.12389999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h6H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,5,3,2,4,1/CRV:2.3,3.3,5.2,7.2/rA:14SNN2N2NC3C3CHHHHHH/rB:;;s2;;s2s3s5;s1s3s4;s1;s2;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9258817 1.0964675 0.8618597</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2080 NPrTT= 10338 LenC2= 1980 LenP2D= 7032.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 100 RedAO= T EigKep= 4.10D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-734.311184099782</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.315467141426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004283041644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.439297610615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123830469190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.437434882440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001862728175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.454725428919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017290546479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455082618580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000357189661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455121409858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038791278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455127313626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005903768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455129986318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002672692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157890721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027904403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157978439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157963324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157984495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157986767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157986861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157986877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-734.455157986878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-734.455157987</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.319597263746e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.586454595845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.924862538724e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=13727379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49942 IEndB=       49942 NGot=   939524096 MDV=   926720380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720380 LenY=   926709939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523852 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=13710080.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 1.56D+02 6.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 8.53D+01 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 6.22D-01 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 6.69D-04 6.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 7.88D-08 4.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 7.70D-12 6.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 7.31D-16 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 210 with 45 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 73.94 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">107.798 -1.576 77.768 0.011 0.016 36.258</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.216 -3.420 162.917 0.106 -0.060 52.779</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT231.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:17:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-88.08471 -14.06936 -14.03610 -14.01742 -13.99041 -10.01467 -9.96334 -9.91022 -7.68577 -5.70939 -5.70391 -5.69453 -0.98412 -0.86505 -0.81723 -0.75293 -0.70526 -0.60149 -0.58599 -0.54838 -0.51206 -0.47604 -0.44378 -0.41333 -0.38696 -0.36957 -0.34368 -0.30406 -0.28684 -0.26959 -0.26700 -0.22023 -0.20846 -0.17314</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="66">-0.01287 0.00730 0.02488 0.02615 0.04207 0.07024 0.09078 0.13111 0.13566 0.16893 0.17578 0.18145 0.20927 0.22967 0.25660 0.27066 0.27790 0.28204 0.28624 0.34237 0.34550 0.36270 0.38838 0.40377 0.45151 0.46912 0.47538 0.48869 0.50551 0.51044 0.54655 0.58651 0.60564 0.61159 0.61516 0.63602 0.66794 0.72851 0.76807 0.80535 0.82162 0.83487 0.88066 0.90850 0.93577 1.00250 1.06062 1.08024 1.10034 1.19199 1.25475 1.36187 1.40525 1.43834 5.13116 5.13952 5.19759 7.41575 22.40742 22.45514 22.55546 31.39945 31.45137 31.49227 31.53446 191.66762</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N N N N C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.258083 -0.432207 -0.112991 -0.028011 -0.617837 0.224307 -0.240285 -0.835878 0.325379 0.344341 0.320389 0.240172 0.277849 0.276690</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">S N N N N C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.258083 -0.106828 -0.112991 -0.028011 0.046892 0.224307 -0.240285 -0.041166</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.92230846e+00 9.86943455e-01 1.61599845e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.07798453e+02 -1.57619739e+00 7.77684774e+01 1.13704136e-02 1.64677655e-02 3.62576537e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.7519 -8.8190 -0.0033 -0.0009 -0.0007 5.9132 39.9032 116.3109 158.9381</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|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="36">39.8656 116.2756 158.9381 180.3544 186.7239 297.8383 319.3317 411.6380 412.6558 453.2808 563.2903 645.7031 662.1729 707.3067 728.5326 917.8645 980.7749 988.9839 993.4116 1027.3705 1063.8657 1244.1368 1302.9911 1346.8201 1351.5362 1424.5110 1436.0188 1456.1237 1585.5658 1640.0853 3024.0210 3147.0717 3154.1029 3581.6934 3623.7045 3727.2247</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">3.9760 1.0862 3.3920 4.4892 1.1683 3.9361 7.6633 1.1625 5.4210 5.3874 1.3137 5.3707 7.2951 8.6545 6.5368 8.7576 1.1733 1.7506 1.5045 3.7252 4.9974 7.9587 2.8717 1.8820 1.2585 4.5286 1.0531 1.0676 1.5723 2.4981 1.0282 1.1040 1.1058 1.0453 1.0825 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0037 0.0087 0.0505 0.0860 0.0240 0.2057 0.4604 0.1161 0.5439 0.6522 0.2456 1.3193 1.8846 2.5510 2.0442 4.3470 0.6650 1.0088 0.8748 2.3166 3.3325 7.2582 2.8726 2.0113 1.3544 5.4143 1.2795 1.3336 2.3289 3.9591 5.5397 6.4421 6.4818 7.9005 8.3753 9.0463</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">3.0937 1.6427 3.2607 5.6174 109.0805 9.8846 0.1657 212.7878 7.7697 1.9854 169.7395 10.6261 1.3752 0.2033 5.8790 4.0633 8.7325 3.8352 17.7849 11.5581 6.7306 134.5811 70.7240 2.9034 10.3310 117.9147 13.1990 15.8338 30.0953 423.1862 24.7014 11.0609 13.6795 90.9791 50.2788 48.0594</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">16 7 7 7 7 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.30 0.00 0.00 -0.26 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.17 -0.13 -0.24 -0.49 0.13 0.25 -0.49 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.62 -0.48 -0.06 -0.25 0.50 0.06 -0.24 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.09 0.09 0.00 -0.04 0.08 0.00 0.17 -0.13 0.00 0.07 0.00 0.00 0.02 0.12 0.00 -0.33 -0.08 0.00 -0.05 -0.05 0.00 0.30 -0.11 0.00 0.12 -0.25 0.00 -0.35 -0.32 0.04 -0.47 0.01 -0.02 -0.41 0.02 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 0.04 0.00 0.00 -0.28 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 -0.35 0.00 0.00 -0.30 0.00 0.00 0.61 0.00 0.00 0.23 -0.21 0.02 -0.12 0.21 -0.01 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.98 0.00 0.00 0.07 -0.06 0.01 -0.03 0.06 -0.01 -0.03 0.04 0.14 0.00 0.10 -0.11 0.00 0.05 -0.15 0.00 0.07 -0.14 0.00 -0.13 0.14 0.00 0.06 -0.10 0.00 0.06 -0.11 0.00 -0.22 0.10 0.00 0.10 -0.11 0.00 -0.44 0.09 0.00 -0.02 0.42 0.00 -0.24 -0.16 0.00 -0.34 0.20 -0.01 -0.33 0.19 0.01 0.00 0.00 0.06 0.00 0.00 0.39 0.00 0.00 0.09 0.00 0.00 -0.37 0.00 0.00 -0.24 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 0.41 0.00 0.00 -0.42 0.00 0.00 -0.31 0.00 0.00 -0.07 0.06 0.01 0.06 -0.07 0.00 0.06 -0.02 0.00 0.00 0.01 0.01 0.04 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.09 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.02 0.02 0.04 0.04 0.00 0.99 0.00 -0.03 0.07 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.23 -0.02 0.00 -0.17 -0.13 0.01 0.07 0.08 -0.01 -0.25 0.08 0.00 -0.16 0.07 -0.03 0.00 -0.12 0.00 -0.01 0.19 0.00 0.07 -0.11 0.00 -0.27 -0.25 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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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      </module>
   </module>
</module>
