<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051089</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.3338"
                        y3="1.8351"
                        z3="0.1825"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.7654"
                        y3="-1.9278"
                        z3="-0.1354"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.4743"
                        y3="0.5333"
                        z3="-0.2199"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5396"
                        y3="0.2151"
                        z3="-0.2069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7658"
                        y3="-0.4013"
                        z3="0.3158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8082"
                        y3="-0.5192"
                        z3="0.2768"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.9867"
                        y3="0.3463"
                        z3="-0.2320"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0974"
                        y3="0.0943"
                        z3="-0.2959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3177"
                        y3="-0.1758"
                        z3="0.3148"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.5653"
                        y3="1.2621"
                        z3="0.1154"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.5176"
                        y3="0.2254"
                        z3="-1.3048"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8509"
                        y3="-1.4516"
                        z3="0.0180"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.7719"
                        y3="-0.3692"
                        z3="1.4118"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.8499"
                        y3="-0.4899"
                        z3="1.3726"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9913"
                        y3="0.2728"
                        z3="-1.3271"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8943"
                        y3="1.4125"
                        z3="0.0122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.9722"
                        y3="-0.4645"
                        z3="0.0557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.0959"
                        y3="0.0484"
                        z3="-1.3910"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3231"
                        y3="-0.0897"
                        z3="1.4074"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4188"
                        y3="-1.2396"
                        z3="0.0733"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0073"
                        y3="-2.4125"
                        z3="0.3406"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5699"
                        y3="-1.9922"
                        z3="-1.1336"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.3212"
                        y3="0.1862"
                        z3="0.2282"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4088"
                        y3="1.5223"
                        z3="0.0177"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3733"
                        y3="1.6266"
                        z3="1.5067"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C 6 H 16 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</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/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/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-341.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=000051089.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000051089</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 25 6 21 22 9 23 24 5 6 10 11 7 12 13 8 14 9 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8208 1.3411 1.4683 1.018 1.0192 1.4582 1.0191 1.0192 1.5353 1.5435 1.0958 1.0982 1.5328 1.095 1.0965 1.5383 1.097 1.5307 1.0976 1.0977 1.096 1.0961 1.096 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 6 6 21 9 9 23 5 5 5 6 6 10 4 4 4 7 7 12 2 2 2 4 4 8 5 5 5 9 9 15 1 1 1 6 6 17 3 3 3 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 21 22 22 23 24 24 6 10 11 10 11 11 7 12 13 12 13 13 4 8 14 8 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">96.5817 110.3179 109.9474 106.5608 109.4077 109.5965 106.3437 113.6479 107.6625 109.0927 110.0658 109.5252 106.5925 111.084 111.0125 109.4676 107.9818 109.786 107.4268 110.1484 107.6086 107.8883 112.482 109.364 109.2311 113.488 109.1019 109.0975 109.2642 108.9665 106.7 113.0973 107.4306 107.6219 110.2526 110.7393 107.4738 113.1301 108.8705 108.5516 109.4872 109.4324 107.1925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">25 25 25 21 21 21 22 22 22 23 23 23 24 24 24 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 4 4 4 14 14 14 5 5 5 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 17 18 4 8 14 4 8 14 7 19 20 7 19 20 7 12 13 7 12 13 7 12 13 2 8 14 2 8 14 2 8 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-60.5058 61.3875 176.8516 65.9613 -171.0964 -53.3495 -51.279 71.6633 -170.5898 176.0759 54.1135 -62.2587 59.8366 -62.1259 -178.4981 178.334 58.1666 -60.2613 -59.4907 -179.6581 61.914 55.809 -64.3584 177.2137 -58.2499 -178.2883 60.1584 -179.0854 60.8762 -60.6771 64.0363 -56.0021 -177.5554 176.8777 -61.0364 55.1774 -61.1728 60.9131 177.1269 55.6597 177.7456 -66.0406 177.7916 57.4952 -61.3173 -60.7111 178.9925 60.18 60.9179 -59.3785 -178.1911 179.5137 -58.87 58.3446 57.5181 179.1344 -63.651 -58.7129 62.9034 -179.882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 19542 LenC2= 3805 LenP2D= 12788.</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= 130 RedAO= T EigKep= 1.97D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 9 out of a maximum of 137</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="69">0.00139 0.00235 0.00275 0.00311 0.00330 0.00346 0.00393 0.00831 0.01991 0.02961 0.03432 0.03473 0.03487 0.03837 0.04368 0.04519 0.04733 0.04801 0.04808 0.04941 0.05528 0.05696 0.06280 0.08330 0.08437 0.08502 0.09339 0.11711 0.12189 0.12277 0.12337 0.12814 0.14051 0.15797 0.15968 0.16011 0.16056 0.16651 0.17436 0.19626 0.21491 0.21751 0.22165 0.22386 0.22584 0.24017 0.26189 0.28348 0.29036 0.29333 0.29479 0.30101 0.33769 0.33916 0.33952 0.33988 0.34040 0.34087 0.34129 0.34166 0.34192 0.34316 0.34442 0.36684 0.39560 0.44227 0.44476 0.44594 0.44896</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.46406774D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135113 0.00000241 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000244 0.00000069 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.58939 2.61924 2.80667 1.93545 1.94004 2.79158 1.93607 1.93779 2.91840 2.93593 2.09391 2.10100 2.91961 2.09879 2.09972 2.92375 2.09686 2.91415 2.09221 2.09973 2.07988 2.08833 2.11563 2.09337 1.67380 1.99804 1.98021 1.94909 2.00072 1.98372 1.95145 1.98249 1.90950 1.91272 1.90079 1.89253 1.86191 1.96799 1.91581 1.90448 1.90329 1.91017 1.85890 1.99734 1.86366 1.85691 1.96259 1.89374 1.88386 1.97507 1.92562 1.90527 1.89037 1.90524 1.85857 2.00086 1.89670 1.81508 1.91317 1.93800 1.89559 1.93191 1.98915 1.88356 1.89385 1.90181 1.86074 -1.21239 0.93468 2.95152 1.37240 -2.72725 -0.71859 -0.89280 1.29073 -2.98380 -2.97434 1.16845 -0.89460 1.03426 -1.10614 3.11400 3.12833 1.00260 -1.02840 -1.02700 3.13046 1.09945 1.00876 -1.11697 3.13521 -1.12558 3.02720 0.94471 3.02492 0.89451 -1.18798 1.00524 -1.12518 3.07552 3.11926 -1.04286 0.99380 -1.03114 1.08993 3.12659 0.99603 3.11709 -1.12943 2.98641 0.84823 -1.24625 -1.09227 3.05274 0.95826 0.99597 -1.14221 3.04649 3.13832 -0.94993 1.06963 0.99754 -3.09071 -1.07115 -1.01939 1.17555 -3.08808</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">0.00007 0.00002 0.00005 -0.00003 -0.00004 0.00012 0.00003 0.00002 -0.00006 -0.00015 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00003 -0.00006 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00028 0.00025 0.00025 -0.00002 -0.00004 0.00045 0.00010 0.00010 -0.00030 -0.00060 0.00005 0.00010 -0.00004 0.00002 0.00003 0.00017 0.00007 -0.00001 -0.00003 -0.00004 -0.00007 0.00012 -0.00013 -0.00005 0.00029 -0.00009 -0.00011 0.00023 -0.00072 -0.00079 -0.00031 -0.00012 0.00056 -0.00012 -0.00041 0.00027 -0.00018 0.00026 -0.00032 0.00012 0.00010 -0.00001 -0.00017 0.00001 -0.00025 -0.00014 0.00033 0.00007 -0.00004 0.00015 -0.00002 -0.00016 -0.00026 0.00009 0.00020 0.00030 0.00032 -0.00054 -0.00020 0.00006 0.00006 -0.00035 -0.00023 -0.00020 0.00041 0.00011 0.00029 0.00007 0.00026 0.00020 0.00315 0.00338 0.00315 0.00299 0.00323 0.00300 -0.00075 -0.00086 -0.00094 0.00118 0.00107 0.00099 0.00155 0.00147 0.00179 0.00134 0.00127 0.00159 0.00137 0.00130 0.00162 -0.00043 -0.00036 -0.00055 -0.00076 -0.00069 -0.00088 -0.00047 -0.00040 -0.00059 0.00015 -0.00008 0.00005 -0.00001 -0.00025 -0.00011 -0.00017 -0.00041 -0.00027 0.00002 -0.00046 -0.00044 0.00007 -0.00041 -0.00039 0.00032 -0.00015 -0.00014 -0.00121 -0.00145 -0.00082 -0.00110 -0.00134 -0.00072 -0.00125 -0.00149 -0.00086</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">0.00042 -0.00008 0.00003 -0.00006 -0.00008 0.00024 0.00007 0.00006 0.00003 -0.00011 0.00004 -0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00005 -0.00006 0.00000 0.00005 0.00025 0.00020 0.00025 -0.00014 -0.00014 -0.00020 -0.00014 0.00011 -0.00003 0.00024 -0.00020 0.00003 0.00004 -0.00002 -0.00010 0.00006 0.00007 -0.00007 -0.00024 0.00032 0.00004 -0.00001 -0.00010 0.00001 -0.00002 0.00021 0.00004 -0.00014 -0.00003 -0.00006 -0.00023 -0.00004 0.00010 -0.00002 0.00009 0.00012 -0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00007 -0.00112 -0.00133 -0.00116 0.00214 0.00221 0.00239 0.00135 0.00142 0.00159 -0.00096 -0.00092 -0.00099 -0.00040 -0.00035 -0.00043 -0.00038 -0.00047 -0.00033 -0.00009 -0.00018 -0.00003 0.00000 -0.00010 0.00005 0.00061 0.00037 0.00044 0.00039 0.00015 0.00022 0.00034 0.00010 0.00016 0.00039 0.00034 0.00042 0.00044 0.00039 0.00047 0.00043 0.00039 0.00046 0.00018 0.00041 0.00021 0.00010 0.00033 0.00013 -0.00003 0.00021 0.00001 0.00015 0.00007 0.00016 0.00000 -0.00008 0.00001 0.00016 0.00008 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">0.00014 0.00017 0.00029 -0.00009 -0.00012 0.00069 0.00017 0.00016 -0.00027 -0.00071 0.00009 0.00004 -0.00010 0.00004 0.00006 0.00012 0.00005 -0.00004 -0.00002 -0.00003 -0.00008 0.00007 -0.00019 -0.00005 0.00034 0.00016 0.00010 0.00048 -0.00086 -0.00094 -0.00051 -0.00026 0.00067 -0.00015 -0.00017 0.00007 -0.00016 0.00031 -0.00034 0.00002 0.00016 0.00006 -0.00024 -0.00023 0.00007 -0.00010 0.00032 -0.00003 -0.00003 0.00014 0.00019 -0.00013 -0.00040 0.00006 0.00015 0.00007 0.00027 -0.00045 -0.00021 0.00014 0.00018 -0.00041 -0.00028 -0.00017 0.00044 0.00010 0.00036 -0.00105 -0.00107 -0.00096 0.00529 0.00559 0.00554 0.00434 0.00465 0.00459 -0.00171 -0.00177 -0.00193 0.00078 0.00072 0.00056 0.00117 0.00100 0.00147 0.00126 0.00108 0.00155 0.00137 0.00120 0.00167 0.00018 0.00002 -0.00012 -0.00037 -0.00054 -0.00067 -0.00013 -0.00030 -0.00043 0.00054 0.00026 0.00047 0.00043 0.00015 0.00036 0.00026 -0.00002 0.00019 0.00020 -0.00005 -0.00023 0.00017 -0.00008 -0.00026 0.00030 0.00005 -0.00013 -0.00106 -0.00138 -0.00066 -0.00110 -0.00143 -0.00071 -0.00109 -0.00141 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.58953 2.61941 2.80695 1.93536 1.93992 2.79228 1.93623 1.93794 2.91813 2.93522 2.09400 2.10104 2.91951 2.09883 2.09978 2.92386 2.09691 2.91411 2.09219 2.09970 2.07980 2.08840 2.11544 2.09332 1.67414 1.99821 1.98030 1.94957 1.99986 1.98278 1.95094 1.98222 1.91017 1.91258 1.90061 1.89259 1.86176 1.96830 1.91547 1.90451 1.90345 1.91023 1.85866 1.99711 1.86373 1.85680 1.96290 1.89370 1.88382 1.97520 1.92581 1.90515 1.88996 1.90530 1.85871 2.00093 1.89697 1.81463 1.91296 1.93815 1.89578 1.93151 1.98887 1.88339 1.89429 1.90190 1.86110 -1.21344 0.93361 2.95055 1.37769 -2.72166 -0.71305 -0.88846 1.29538 -2.97921 -2.97604 1.16668 -0.89653 1.03504 -1.10542 3.11455 3.12950 1.00360 -1.02694 -1.02574 3.13154 1.10101 1.01013 -1.11577 3.13688 -1.12539 3.02721 0.94460 3.02455 0.89397 -1.18865 1.00511 -1.12547 3.07510 3.11980 -1.04260 0.99427 -1.03070 1.09008 3.12695 0.99629 3.11707 -1.12924 2.98661 0.84819 -1.24648 -1.09210 3.05266 0.95800 0.99627 -1.14216 3.04636 3.13726 -0.95131 1.06896 0.99644 -3.09214 -1.07186 -1.02048 1.17414 -3.08877</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">0.000146 0.000028 0.008561 0.001351</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">-4.727676e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 25 6 21 22 9 23 24 5 6 10 11 7 12 13 8 14 9 15 16 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8994 1.386 1.4852 1.0242 1.0266 1.4772 1.0245 1.0254 1.5444 1.5536 1.108 1.1118 1.545 1.1106 1.1111 1.5472 1.1096 1.5421 1.1072 1.1111 1.1006 1.1051 1.1195 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 6 6 21 9 9 23 5 5 5 6 6 10 4 4 4 7 7 12 2 2 2 4 4 8 5 5 5 9 9 15 1 1 1 6 6 17 3 3 3 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">25 21 22 22 23 24 24 6 10 11 10 11 11 7 12 13 12 13 13 4 8 14 8 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">95.9017 114.4794 113.4575 111.6744 114.633 113.659 111.8096 113.5881 109.4062 109.591 108.907 108.4337 106.6797 112.7578 109.768 109.1189 109.0506 109.445 106.507 114.4394 106.7798 106.3929 112.448 108.5031 107.9371 113.163 110.3299 109.1642 108.31 109.1622 106.4882 114.6406 108.6728 103.9965 109.6168 111.0394 108.6096 110.6904 113.9702 107.9202 108.5096 108.9654 106.6128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">25 25 25 21 21 21 22 22 22 23 23 23 24 24 24 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 4 4 4 14 14 14 5 5 5 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 17 18 4 8 14 4 8 14 7 19 20 7 19 20 7 12 13 7 12 13 7 12 13 2 8 14 2 8 14 2 8 14 9 15 16 9 15 16 9 15 16 1 17 18 1 17 18 1 17 18 3 19 20 3 19 20 3 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-69.4646 53.5533 169.1094 78.6329 -156.2598 -41.1721 -51.1539 73.9534 -170.959 -170.4169 66.9474 -51.2569 59.2588 -63.377 178.4188 179.2403 57.4449 -58.9231 -58.8426 179.3621 62.9941 57.7977 -63.9976 179.6344 -64.4908 173.4455 54.128 173.315 51.2514 -68.0662 57.5958 -64.4679 176.2146 178.7204 -59.7514 56.9405 -59.0797 62.4485 179.1404 57.0682 178.5963 -64.7118 171.1089 48.6002 -71.4047 -62.5823 174.909 54.904 57.0648 -65.4439 174.5511 179.8122 -54.4272 61.2851 57.1548 -177.0846 -61.3723 -58.4067 67.3539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.3338"
                                 y3="1.8351"
                                 z3="0.1825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.7654"
                                 y3="-1.9278"
                                 z3="-0.1354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.4743"
                                 y3="0.5333"
                                 z3="-0.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5396"
                                 y3="0.2151"
                                 z3="-0.2069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7658"
                                 y3="-0.4013"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8082"
                                 y3="-0.5192"
                                 z3="0.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.9867"
                                 y3="0.3463"
                                 z3="-0.2320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0974"
                                 y3="0.0943"
                                 z3="-0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3177"
                                 y3="-0.1758"
                                 z3="0.3148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.5653"
                                 y3="1.2621"
                                 z3="0.1154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.5176"
                                 y3="0.2254"
                                 z3="-1.3048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.8509"
                                 y3="-1.4516"
                                 z3="0.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.7719"
                                 y3="-0.3692"
                                 z3="1.4118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.8499"
                                 y3="-0.4899"
                                 z3="1.3726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9913"
                                 y3="0.2728"
                                 z3="-1.3271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8943"
                                 y3="1.4125"
                                 z3="0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.9722"
                                 y3="-0.4645"
                                 z3="0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.0959"
                                 y3="0.0484"
                                 z3="-1.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.3231"
                                 y3="-0.0897"
                                 z3="1.4074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4188"
                                 y3="-1.2396"
                                 z3="0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.0073"
                                 y3="-2.4125"
                                 z3="0.3406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5699"
                                 y3="-1.9922"
                                 z3="-1.1336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.3212"
                                 y3="0.1862"
                                 z3="0.2282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4088"
                                 y3="1.5223"
                                 z3="0.0177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3733"
                                 y3="1.6266"
                                 z3="1.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.089053 0.000000 7.926098 6.708056 0.000000 3.253242 2.469761 5.024004 0.000000 4.671828 2.990110 3.861790 1.535328 0.000000 2.806969 1.468297 6.389388 1.543538 2.576994 0.000000 5.540402 4.388521 2.494648 2.529829 1.532836 3.925460 0.000000 1.820752 2.426700 7.584796 2.562197 3.942602 1.538312 5.090743 0.000000 6.950084 5.395377 1.458235 3.911999 2.561844 5.137530 1.530732 6.449761 0.000000 2.827972 3.417397 5.103052 1.095786 2.139833 2.178045 2.733511 2.818591 4.145480 0.000000 3.568498 2.749686 5.117702 1.098169 2.160142 2.172910 2.727093 2.773163 4.182534 1.758974 0.000000 5.323643 2.663705 4.138291 2.182191 1.095015 2.829693 2.141258 4.251754 2.793002 3.062561 2.536715 0.000000 4.819428 3.355734 4.145445 2.163707 1.096487 2.822701 2.165585 4.254710 2.778833 2.475863 3.065334 1.766496 0.000000 3.003984 2.085368 6.601401 2.169961 2.822510 1.096985 4.241871 2.163663 5.284098 2.510030 3.074922 3.170825 2.624870 0.000000 5.751205 4.513932 2.731125 2.768327 2.157633 4.199519 1.097573 5.195200 2.157873 3.097697 2.509447 2.466447 3.066052 4.756565 0.000000 5.247916 4.957095 2.735555 2.721331 2.157674 4.184493 1.097704 5.172006 2.154143 2.466354 2.993486 3.048243 2.528461 4.414617 1.761264 0.000000 2.389936 2.654757 8.509696 3.509068 4.745555 2.175953 6.020686 1.095972 7.300214 3.819906 3.776398 4.923219 4.935035 2.497805 6.165961 6.159614 0.000000 2.392654 2.692978 7.675580 2.822154 4.245954 2.182177 5.221575 1.096063 6.640353 3.185317 2.585806 4.451125 4.794784 3.078923 5.092548 5.360208 1.767458 0.000000 7.037013 5.625982 2.088419 4.197537 2.797940 5.271903 2.159559 6.645142 1.096001 4.314659 4.712355 3.145946 2.566469 5.188574 3.063101 2.498931 7.428928 7.003833 0.000000 7.420466 5.233842 2.084040 4.226535 2.792841 5.280333 2.158517 6.661566 1.095543 4.704607 4.420478 2.577230 3.091158 5.478086 2.507236 3.059652 7.431552 6.800326 1.763874 0.000000 4.845586 1.017952 6.248187 2.724478 2.681310 2.056720 4.111312 3.325311 4.869201 3.707933 3.147326 2.116674 2.913434 2.339100 4.357024 4.812250 3.559003 3.662884 5.028501 4.586666 0.000000 4.414939 1.019201 6.614027 2.606236 3.176038 2.053228 4.350962 2.718176 5.411636 3.627629 2.460568 2.734722 3.820630 2.935361 4.224904 4.990543 3.085344 2.561050 5.832464 5.187499 1.632923 0.000000 8.810788 7.404127 1.019074 5.877000 4.593963 7.164377 3.369912 8.435399 2.037782 5.985079 6.036821 4.765517 4.733446 7.293246 3.676233 3.646109 9.317749 8.572536 2.336458 2.382441 6.842206 7.354399 0.000000 7.750668 7.074417 1.019247 5.123073 4.130442 6.548736 2.704051 7.647259 2.040174 4.981859 5.263114 4.637104 4.329934 6.712379 3.035464 2.516902 8.613361 7.776718 2.389258 2.934499 6.702317 7.030082 1.631547 0.000000 1.341096 4.232682 8.109333 3.599807 4.760543 2.926884 5.778568 2.381896 7.031270 3.154907 4.245341 5.434649 4.601620 2.611188 6.216279 5.479688 2.614724 3.311243 6.913561 7.510150 4.824114 4.828990 8.905259 7.923956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5155256 0.4361119 0.3841644</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91133 -9.89134 -9.88635 -9.88453 -7.67365 -5.69687 -5.69164 -5.68189 -0.82398 -0.81040 -0.72941 -0.71684 -0.65241 -0.61169 -0.56312 -0.52729 -0.52439 -0.44903 -0.43892 -0.42631 -0.41212 -0.40234 -0.39539 -0.36615 -0.36179 -0.35895 -0.33682 -0.31483 -0.30601 -0.29570 -0.28626 -0.28346 -0.27633 -0.19763 -0.18211 -0.17491</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">0.02151 0.03672 0.06338 0.08085 0.09307 0.09604 0.11360 0.12360 0.12638 0.13660 0.15019 0.15542 0.15888 0.16654 0.17423 0.18568 0.19596 0.20294 0.21343 0.22701 0.23228 0.24065 0.25748 0.25852 0.28459 0.28825 0.31070 0.31927 0.32901 0.34194 0.36317 0.37016 0.37874 0.39274 0.41057 0.42918 0.44319 0.46596 0.47770 0.49309 0.49918 0.51176 0.53773 0.54904 0.56289 0.58423 0.59681 0.64555 0.65413 0.69836 0.73232 0.78829 0.81844 0.86764 0.90376 0.94247 0.95122 0.95961 0.96315 0.97351 0.98678 1.02214 1.03020 1.04427 1.05382 1.10629 1.15054 1.15304 1.17781 1.19783 1.20770 1.26417 1.29745 1.42928 1.45503 1.51588 5.13847 5.16205 5.17553 7.37494 22.48382 22.56023 22.61195 22.64174 22.67366 22.68833 31.47883 31.48607 191.60889</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
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                            delimiter="|"
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                            size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">0.74099 1.22745 0.97622 1.00994 1.06618 0.86840 1.81219 1.79474 1.79147 0.20937 0.21194 0.21151 0.86989 0.64865 0.62128 1.02285 0.50517 0.41241 1.15939 0.83100 0.84534 0.77467 1.14680 0.96642 0.95343 0.45405 0.24430 0.14519 1.15941 0.83099 0.84636 0.78664 0.92093 0.93840 1.20136 0.15206 0.14600 0.54034 1.17428 0.81416 0.72518 0.60319 0.85755 0.91403 0.90091 0.03037 0.18441 0.16898 1.17426 0.81422 0.72387 0.60195 0.86755 0.89856 0.90817 0.06092 0.15862 0.17908 1.17438 0.81412 0.73139 0.53580 0.87602 0.79120 0.91851 0.00646 0.06188 0.21716 1.17427 0.81420 0.72648 0.59813 0.86106 0.89749 0.91593 0.04420 0.15481 0.17663 1.17429 0.81413 0.71668 0.79592 0.92006 0.81431 0.93466 0.22021 0.10976 0.28484 1.17429 0.81427 0.73258 0.60559 0.83177 0.90646 0.90815 0.07110 0.19405 0.19870 0.51513 0.26879 0.51737 0.28643 0.52071 0.29863 0.51895 0.27837 0.52225 0.24206 0.51573 0.26484 0.51852 0.29260 0.51175 0.18654 0.51281 0.22629 0.52440 0.29134 0.52175 0.26498 0.51053 0.22277 0.50985 0.24322 0.51182 0.22560 0.51091 0.24025 0.51504 0.39390</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9456 -0.7832 1.9681</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.7853 -69.7051 -62.8451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9792 6.6409 3.9036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3402 -1.2599 5.6001 1.9792 6.6409 3.9036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">121.3212 -39.8398 -5.7082 57.2102 -12.7467 45.8900 1.7126 -13.0339 0.3224 -3.5979</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3063.7739 -596.1670 -141.4725 205.8418 170.1200 133.9379 3.1022 16.1787 -3.6007 -670.1124 -548.3566 -111.6358 40.4809 -4.8896 30.5653</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="-3.344488"
                                 y3="1.907571"
                                 z3="0.333705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.867821"
                                 y3="-1.975745"
                                 z3="-0.170437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.524483"
                                 y3="0.580637"
                                 z3="-0.161162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.514873"
                                 y3="0.188277"
                                 z3="-0.295084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.797666"
                                 y3="-0.359338"
                                 z3="0.306897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.786257"
                                 y3="-0.543979"
                                 z3="0.215936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.050404"
                                 y3="0.369622"
                                 z3="-0.228141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.091496"
                                 y3="0.126192"
                                 z3="-0.274973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.364395"
                                 y3="-0.148816"
                                 z3="0.390507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.604377"
                                 y3="1.267899"
                                 z3="-0.062323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.481163"
                                 y3="0.102432"
                                 z3="-1.403051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.887904"
                                 y3="-1.444218"
                                 z3="0.086901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.758353"
                                 y3="-0.263748"
                                 z3="1.413203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.785344"
                                 y3="-0.51854"
                                 z3="1.325256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.117612"
                                 y3="0.262097"
                                 z3="-1.328007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.954927"
                                 y3="1.457443"
                                 z3="-0.022876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.956933"
                                 y3="-0.478637"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.10136"
                                 y3="0.21613"
                                 z3="-1.376361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.279277"
                                 y3="-0.091416"
                                 z3="1.505334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.483556"
                                 y3="-1.220516"
                                 z3="0.136732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.289216"
                                 y3="-2.602058"
                                 z3="0.396948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.728284"
                                 y3="-2.136602"
                                 z3="-1.174736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.435895"
                                 y3="0.185293"
                                 z3="0.089191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.490135"
                                 y3="1.592348"
                                 z3="0.002463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.563994"
                                 y3="1.574773"
                                 z3="1.661177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.185074 0.000000 7.995395 6.884528 0.000000 3.370173 2.555190 5.056381 0.000000 4.721974 3.153639 3.871924 1.544352 0.000000 2.907242 1.485224 6.421246 1.553627 2.592108 0.000000 5.637891 4.566898 2.483965 2.572550 1.544992 3.968858 0.000000 1.899423 2.434429 7.630374 2.577449 3.962309 1.547182 5.147872 0.000000 7.017198 5.570316 1.477242 3.953782 2.576705 5.168737 1.542102 6.495924 0.000000 2.841519 3.482700 5.175645 1.108048 2.179437 2.181094 2.807536 2.744900 4.238312 0.000000 3.804403 2.785853 5.179523 1.111799 2.184619 2.177668 2.803682 2.843759 4.250682 1.780743 0.000000 5.404493 2.818292 4.169685 2.186032 1.110633 2.824574 2.177308 4.293340 2.811272 3.099152 2.546847 0.000000 4.765842 3.512213 4.168375 2.177999 1.111124 2.826131 2.182788 4.221769 2.801888 2.525896 3.098674 1.780273 0.000000 3.049610 2.089819 6.575069 2.176968 2.781068 1.109612 4.232592 2.163896 5.246929 2.551749 3.087095 3.088148 2.557938 0.000000 5.941668 4.715038 2.693700 2.828844 2.191199 4.274777 1.107151 5.316217 2.162547 3.165884 2.604757 2.534888 3.104567 4.783542 0.000000 5.330437 5.140229 2.718553 2.790124 2.179151 4.249609 1.111128 5.225148 2.176593 2.566616 3.110542 3.093578 2.540987 4.439774 1.777270 0.000000 2.481497 2.578420 8.549577 3.521652 4.763815 2.179118 6.072668 1.100627 7.337332 3.781488 3.806430 4.940385 4.917046 2.525884 6.269670 6.221088 0.000000 2.417522 2.789298 7.730656 2.803542 4.285665 2.200607 5.280401 1.105098 6.712749 3.011285 2.622798 4.562030 4.786370 3.093602 5.219399 5.379481 1.791342 0.000000 7.017331 5.731625 2.186185 4.208957 2.768832 5.246618 2.174310 6.618429 1.119544 4.403187 4.757857 3.092036 2.528487 5.085789 3.082574 2.547214 7.394066 7.007944 0.000000 7.513049 5.413128 2.101528 4.261290 2.825701 5.313652 2.171542 6.724167 1.107764 4.789887 4.454225 2.605750 3.157770 5.446711 2.491867 3.087660 7.478064 6.907569 1.785964 0.000000 4.956299 1.024196 6.651325 2.977328 3.064796 2.124971 4.513831 3.338119 5.260659 3.956829 3.347718 2.485272 3.270016 2.334297 4.773398 5.213469 3.428711 3.790867 5.329444 4.975512 0.000000 4.608997 1.026626 6.892590 2.766083 3.425540 2.115130 4.632027 2.790727 5.686533 3.753832 2.573075 2.985894 4.048255 2.978479 4.535214 5.273517 3.030037 2.731545 6.036657 5.451828 1.696944 0.000000 8.951042 7.621139 1.024523 5.963164 4.675167 7.259985 3.405324 8.535368 2.119795 6.138393 6.102887 4.831100 4.882013 7.359995 3.609065 3.707838 9.416415 8.662189 2.594808 2.406281 7.286368 7.636371 0.000000 7.847955 7.292790 1.025433 5.206732 4.187611 6.633442 2.738709 7.727076 2.109388 5.105244 5.376720 4.712104 4.400168 6.751834 3.027967 2.538921 8.697301 7.837469 2.561222 2.990557 7.151891 7.345719 1.697583 0.000000 1.386044 4.340275 8.350609 3.878977 4.959731 3.120606 6.045111 2.463802 7.251754 3.438598 4.589240 5.604645 4.703651 2.767381 6.552785 5.771333 2.648159 3.359551 7.044915 7.733403 4.921261 5.018619 9.241201 8.223176 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3264313 0.4261591 0.3730273</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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4095 NPrTT= 19542 LenC2= 3783 LenP2D= 12676.</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= 130 RedAO= T EigKep= 2.15D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25.</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">-744.958907926405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.021729551905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062821625500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.203912349115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182182797210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.204477315003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564965887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208240688511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003763373509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208258037009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017348497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208263640860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005603852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199513469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064127392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199605497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199601437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199638130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199638396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199638418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.208199638421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-745.208199638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.428816349297e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.821592739152e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.993673851388e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 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">7.65459351e-01 -3.08115484e-01 7.74315604e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003481457 0.032134689 -0.017262655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006352897 -0.011145778 0.003102073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008213122 0.006523216 -0.008711109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002352745 0.003788201 0.008549299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259335 0.005394472 -0.003407218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003941683 0.004447844 -0.012293608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004417154 -0.001220742 0.000958767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167162 -0.018788787 0.004763000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007578519 -0.005207697 0.002875141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682339 0.008016953 0.000700371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001795870 -0.000630572 -0.008187127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054236 -0.009318788 -0.001531999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108521 -0.000724331 0.008936959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001005147 0.000306519 0.007390947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001911561 -0.000027801 -0.006452449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683452 0.008462659 0.001125637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892473 -0.006382514 0.000183567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000890873 0.002529056 -0.005065370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008652787 -0.003759453 0.015190544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169668 -0.007339279 -0.002242387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573669 -0.008302909 0.008062347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003044608 -0.001676799 -0.012284223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011474193 -0.005689160 -0.001719897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541046 0.012342045 -0.003283672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266950 -0.003731045 0.020603062</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032134689</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007773916</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">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">-745.219884165571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219933830027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049664456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219933992093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876614551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057377543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876632929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876728188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876771533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876771981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876772028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219876772030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-745.219876772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.422649388994e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.802992553866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.906140595348e+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=37451710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70860 IEndB=       70860 NGot=   402653184 MDV=   366325455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325455 LenY=   366308114</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=   8515 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">
                  <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="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-88.071491 -13.975241 -13.966314 -9.933507 -9.920207 -9.914693 -9.890340 -9.885209 -9.884974 -7.673399 -5.696707 -5.692002 -5.681899 -0.808041 -0.791476 -0.714083 -0.702493 -0.647029 -0.606119 -0.556657 -0.519987 -0.516505 -0.447352 -0.436946 -0.417701 -0.406270 -0.397419 -0.389017 -0.358728 -0.354614 -0.351537 -0.329370 -0.306376 -0.299725 -0.289311 -0.281338 -0.278549 -0.275901 -0.198061 -0.179014 -0.168393 0.008076 0.022120 0.065347 0.078390 0.090812 0.099974 0.112323 0.118223 0.128771 0.137536 0.150461 0.155840 0.158772 0.165374 0.170988 0.175653 0.196926 0.198147 0.210142 0.222533 0.223655 0.239775 0.248606 0.262296 0.282827 0.292843 0.310457 0.319264 0.329782 0.345411 0.363100 0.367316 0.370601 0.391306 0.416002 0.427590 0.440758 0.468896 0.472959 0.489233 0.494063 0.515034 0.530876 0.545364 0.562890 0.590267 0.599744 0.626917 0.665519 0.704157 0.718029 0.780206 0.823486 0.867398 0.890108 0.928142 0.942736 0.952240 0.959723 0.979541 0.987240 1.013158 1.022467 1.035751 1.049965 1.104315 1.139502 1.153106 1.164725 1.186625 1.205072 1.235186 1.273056 1.393041 1.410089 1.502199 5.135818 5.156844 5.164930 7.350615 22.478166 22.558056 22.608633 22.636698 22.669167 22.684987 31.467792 31.473566 191.575972</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT742.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T06:27:35.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S N N C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.000645 -0.520597 -0.522466 -0.373056 -0.387192 -0.126920 -0.363196 -0.784855 -0.436963 0.216080 0.196201 0.180656 0.202687 0.235691 0.219431 0.188888 0.301713 0.260897 0.184265 0.213264 0.266702 0.246928 0.262585 0.248841 0.091060</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">0.74103 1.22739 0.97695 1.00970 1.06952 0.88114 1.81142 1.79391 1.79093 0.20977 0.21230 0.21187 0.85601 0.63394 0.60855 1.02080 0.54643 0.44208 1.15931 0.83119 0.83322 0.75962 1.19628 0.92633 0.95216 0.54377 0.21000 0.16087 1.15931 0.83121 0.83215 0.76589 0.91950 0.93572 1.21989 0.17150 0.16290 0.57327 1.17431 0.81419 0.72428 0.61589 0.85391 0.91042 0.89027 0.03476 0.17569 0.16479 1.17430 0.81424 0.72302 0.61481 0.86151 0.89469 0.89691 0.05736 0.16493 0.16477 1.17443 0.81414 0.73169 0.53639 0.87267 0.77654 0.91391 0.01129 0.03604 0.20212 1.17431 0.81422 0.72627 0.60514 0.85521 0.89093 0.90769 0.03829 0.16307 0.18373 1.17441 0.81410 0.71851 0.80591 0.91161 0.78849 0.91629 0.21035 0.12908 0.27335 1.17436 0.81430 0.73109 0.61519 0.81878 0.89331 0.90112 0.06734 0.17692 0.19945 0.50920 0.27752 0.51218 0.30204 0.51350 0.30555 0.51326 0.29849 0.51661 0.27046 0.51188 0.26924 0.51318 0.30166 0.50842 0.19672 0.51027 0.23770 0.51454 0.30810 0.51656 0.27927 0.50231 0.21938 0.50166 0.24065 0.50370 0.22432 0.50290 0.23736 0.49463 0.41184</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S N N C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.043723 -0.572744 -0.571334 -0.358529 -0.366535 -0.069210 -0.358853 -0.742107 -0.391862 0.213284 0.185776 0.180957 0.188244 0.212930 0.218882 0.185160 0.294860 0.252021 0.177363 0.204171 0.278305 0.257698 0.271978 0.259740 0.093529</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">7.45390485e-01 -5.79702384e-01 5.72958414e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8946 -1.4735 1.4563</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8074</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.2864 -67.5665 -62.8614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4649 4.2602 2.7470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3816 -0.6617 4.0434 3.4649 4.2602 2.7470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.4284 -52.8764 -10.9099 53.4462 -15.9606 32.2059 0.0290 -15.0078 -2.5422 -3.1512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3020.5357 -605.0652 -152.4126 201.2221 109.0086 156.3178 -16.5343 21.2418 -15.0099 -678.2714 -559.1631 -117.1623 29.3071 0.7378 28.9704</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">-745.2198768</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.065E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.514E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5141687,-0.4919641,3.0061328,2.5761022,3.1673221,2.0423269</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H16N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7453905 -0.5797024 0.5729584</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="-3.34448802"
                        y3="1.9075714"
                        z3="0.33370545">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010535 0.000064307 0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061236 -0.000092981 -0.000081762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000103908 0.000040665 -0.000155404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031300 -0.000100225 0.000075296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013780 0.000074624 -0.000065287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000093989 0.000161330 -0.000022389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024913 0.000000384 -0.000004942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000030881 -0.000136620 -0.000011037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000141720 -0.000115955 0.000155858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000038488 0.000024221 -0.000007554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008464 -0.000002187 -0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000023773 -0.000018738 -0.000003255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006016 -0.000023369 0.000008508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016237 -0.000010783 0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030023 -0.000000509 0.000010164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005492 -0.000013878 0.000019579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028590 0.000016283 0.000010166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006365 0.000068792 -0.000009694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000045685 0.000001206 -0.000046117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002047 0.000013083 -0.000031392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000043496 0.000023063 0.000006035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010903 0.000031066 0.000031682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011106 -0.000017220 0.000052007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028685 0.000009686 0.000032200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006010 0.000003755 0.000030630</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.86782141"
                        y3="-1.97574462"
                        z3="-0.17043706"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.52448252"
                        y3="0.58063674"
                        z3="-0.1611624"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51487339"
                        y3="0.18827703"
                        z3="-0.2950844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79766567"
                        y3="-0.35933819"
                        z3="0.30689726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.78625678"
                        y3="-0.5439792"
                        z3="0.21593594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05040355"
                        y3="0.36962154"
                        z3="-0.22814131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.09149614"
                        y3="0.12619197"
                        z3="-0.27497313"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.36439514"
                        y3="-0.1488161"
                        z3="0.39050718"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.60437681"
                        y3="1.26789851"
                        z3="-0.06232264"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.4811633"
                        y3="0.10243247"
                        z3="-1.40305145"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.88790433"
                        y3="-1.44421756"
                        z3="0.08690059"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.75835279"
                        y3="-0.26374819"
                        z3="1.41320349"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78534377"
                        y3="-0.51854033"
                        z3="1.32525617"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.11761242"
                        y3="0.262097"
                        z3="-1.32800741"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.95492685"
                        y3="1.45744343"
                        z3="-0.02287603"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.95693311"
                        y3="-0.47863746"
                        z3="0.0358003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.10136005"
                        y3="0.21612987"
                        z3="-1.37636112"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.27927729"
                        y3="-0.09141645"
                        z3="1.50533429"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48355551"
                        y3="-1.22051564"
                        z3="0.13673211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.28921576"
                        y3="-2.60205787"
                        z3="0.39694778"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.72828368"
                        y3="-2.1366021"
                        z3="-1.17473563"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.43589497"
                        y3="0.18529289"
                        z3="0.08919129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.49013467"
                        y3="1.59234773"
                        z3="0.00246347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.5639935"
                        y3="1.57477314"
                        z3="1.66117724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000051089</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H16N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.34449"
                        y3="1.90757"
                        z3="0.33371"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.86782"
                        y3="-1.97575"
                        z3="-0.17044"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.52448"
                        y3="0.58064"
                        z3="-0.16116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51487"
                        y3="0.18828"
                        z3="-0.29508"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.79767"
                        y3="-0.35934"
                        z3="0.3069"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.78626"
                        y3="-0.54398"
                        z3="0.21594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0504"
                        y3="0.36962"
                        z3="-0.22814"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0915"
                        y3="0.12619"
                        z3="-0.27497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3644"
                        y3="-0.14882"
                        z3="0.39051"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.60438"
                        y3="1.2679"
                        z3="-0.06232"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.48116"
                        y3="0.10243"
                        z3="-1.40305"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.8879"
                        y3="-1.44422"
                        z3="0.0869"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.75835"
                        y3="-0.26375"
                        z3="1.4132"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78534"
                        y3="-0.51854"
                        z3="1.32526"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.11761"
                        y3="0.2621"
                        z3="-1.32801"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.95493"
                        y3="1.45744"
                        z3="-0.02288"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.95693"
                        y3="-0.47864"
                        z3="0.0358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.10136"
                        y3="0.21613"
                        z3="-1.37636"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.27928"
                        y3="-0.09142"
                        z3="1.50533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48356"
                        y3="-1.22052"
                        z3="0.13673"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.28922"
                        y3="-2.60206"
                        z3="0.39695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.72828"
                        y3="-2.1366"
                        z3="-1.17474"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.4359"
                        y3="0.18529"
                        z3="0.08919"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.49014"
                        y3="1.59235"
                        z3="0.00246"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.56399"
                        y3="1.57477"
                        z3="1.66118"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C 6 H 16 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.14260000000002</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/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/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-30685.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=000051089-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=3GB</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">000051089</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000328 0.000079 0.079933 0.026507</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">-1.003290e-05</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">524.8936913962</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-3.344488"
                                 y3="1.907571"
                                 z3="0.333705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.867821"
                                 y3="-1.975745"
                                 z3="-0.170437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.524483"
                                 y3="0.580637"
                                 z3="-0.161162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.514873"
                                 y3="0.188277"
                                 z3="-0.295084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.797666"
                                 y3="-0.359338"
                                 z3="0.306897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.786257"
                                 y3="-0.543979"
                                 z3="0.215936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.050404"
                                 y3="0.369622"
                                 z3="-0.228141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.091496"
                                 y3="0.126192"
                                 z3="-0.274973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.364395"
                                 y3="-0.148816"
                                 z3="0.390507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.604377"
                                 y3="1.267899"
                                 z3="-0.062323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.481163"
                                 y3="0.102432"
                                 z3="-1.403051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.887904"
                                 y3="-1.444218"
                                 z3="0.086901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.758353"
                                 y3="-0.263748"
                                 z3="1.413203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.785344"
                                 y3="-0.51854"
                                 z3="1.325256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.117612"
                                 y3="0.262097"
                                 z3="-1.328007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.954927"
                                 y3="1.457443"
                                 z3="-0.022876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.956933"
                                 y3="-0.478637"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.10136"
                                 y3="0.21613"
                                 z3="-1.376361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.279277"
                                 y3="-0.091416"
                                 z3="1.505334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.483556"
                                 y3="-1.220516"
                                 z3="0.136732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.289216"
                                 y3="-2.602058"
                                 z3="0.396948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.728284"
                                 y3="-2.136602"
                                 z3="-1.174736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.435895"
                                 y3="0.185293"
                                 z3="0.089191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.490135"
                                 y3="1.592348"
                                 z3="0.002463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.563994"
                                 y3="1.574773"
                                 z3="1.661177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.185074 0.000000 7.995396 6.884528 0.000000 3.370173 2.555190 5.056381 0.000000 4.721974 3.153639 3.871924 1.544352 0.000000 2.907241 1.485224 6.421246 1.553627 2.592108 0.000000 5.637891 4.566899 2.483965 2.572550 1.544992 3.968859 0.000000 1.899422 2.434430 7.630374 2.577449 3.962309 1.547181 5.147872 0.000000 7.017198 5.570315 1.477242 3.953781 2.576705 5.168737 1.542101 6.495923 0.000000 2.841518 3.482701 5.175645 1.108049 2.179438 2.181094 2.807536 2.744900 4.238312 0.000000 3.804402 2.785853 5.179523 1.111799 2.184618 2.177668 2.803682 2.843759 4.250681 1.780743 0.000000 5.404493 2.818291 4.169686 2.186032 1.110633 2.824574 2.177309 4.293340 2.811272 3.099153 2.546847 0.000000 4.765842 3.512213 4.168375 2.177998 1.111124 2.826131 2.182788 4.221768 2.801887 2.525896 3.098673 1.780272 0.000000 3.049609 2.089820 6.575070 2.176968 2.781068 1.109612 4.232592 2.163896 5.246929 2.551749 3.087095 3.088148 2.557938 0.000000 5.941667 4.715038 2.693701 2.828844 2.191198 4.274776 1.107151 5.316216 2.162547 3.165883 2.604756 2.534888 3.104566 4.783541 0.000000 5.330438 5.140229 2.718553 2.790124 2.179150 4.249609 1.111127 5.225148 2.176592 2.566616 3.110542 3.093578 2.540986 4.439774 1.777269 0.000000 2.481497 2.578421 8.549577 3.521652 4.763815 2.179117 6.072669 1.100627 7.337332 3.781488 3.806430 4.940385 4.917046 2.525884 6.269669 6.221088 0.000000 2.417521 2.789299 7.730657 2.803543 4.285665 2.200607 5.280402 1.105098 6.712749 3.011285 2.622798 4.562030 4.786370 3.093602 5.219398 5.379481 1.791342 0.000000 7.017330 5.731625 2.186184 4.208956 2.768831 5.246617 2.174309 6.618428 1.119544 4.403187 4.757856 3.092037 2.528487 5.085789 3.082573 2.547213 7.394066 7.007944 0.000000 7.513049 5.413128 2.101528 4.261291 2.825701 5.313653 2.171542 6.724168 1.107764 4.789888 4.454225 2.605750 3.157771 5.446712 2.491868 3.087660 7.478064 6.907570 1.785964 0.000000 4.956299 1.024196 6.651325 2.977328 3.064797 2.124972 4.513832 3.338119 5.260659 3.956830 3.347717 2.485271 3.270016 2.334298 4.773398 5.213470 3.428711 3.790867 5.329444 4.975512 0.000000 4.608996 1.026627 6.892591 2.766083 3.425540 2.115131 4.632028 2.790727 5.686533 3.753832 2.573074 2.985894 4.048256 2.978480 4.535214 5.273517 3.030037 2.731545 6.036657 5.451829 1.696944 0.000000 8.951042 7.621139 1.024522 5.963163 4.675167 7.259985 3.405323 8.535368 2.119795 6.138394 6.102887 4.831101 4.882012 7.359995 3.609065 3.707838 9.416415 8.662189 2.594808 2.406281 7.286368 7.636371 0.000000 7.847955 7.292790 1.025433 5.206732 4.187611 6.633443 2.738709 7.727077 2.109389 5.105244 5.376720 4.712105 4.400168 6.751834 3.027967 2.538921 8.697301 7.837469 2.561222 2.990557 7.151892 7.345720 1.697583 0.000000 1.386044 4.340275 8.350610 3.878978 4.959732 3.120606 6.045112 2.463802 7.251754 3.438598 4.589240 5.604645 4.703651 2.767381 6.552785 5.771333 2.648159 3.359550 7.044915 7.733404 4.921261 5.018619 9.241201 8.223177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H16N2S</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="3.178414"
                                 y3="-1.478189"
                                 z3="0.083189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.395052"
                                 y3="2.306728"
                                 z3="-0.010999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.775893"
                                 y3="-0.736769"
                                 z3="-0.241864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.215044"
                                 y3="0.066377"
                                 z3="-0.353647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.129178"
                                 y3="0.443195"
                                 z3="0.306729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.430952"
                                 y3="0.840898"
                                 z3="0.225529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.327045"
                                 y3="-0.324107"
                                 z3="-0.296066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.778864"
                                 y3="0.330565"
                                 z3="-0.337019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.670221"
                                 y3="0.021952"
                                 z3="0.377876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.391941"
                                 y3="-1.020912"
                                 z3="-0.234136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.161411"
                                 y3="0.262714"
                                 z3="-1.446657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.307067"
                                 y3="1.534327"
                                 z3="0.200461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.069213"
                                 y3="0.237812"
                                 z3="1.397058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.445338"
                                 y3="0.701566"
                                 z3="1.326264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.415678"
                                 y3="-0.109768"
                                 z3="-1.378649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.143879"
                                 y3="-1.416225"
                                 z3="-0.204774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.597729"
                                 y3="0.967074"
                                 z3="0.031349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.782567"
                                 y3="0.355394"
                                 z3="-1.441832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.567497"
                                 y3="-0.142802"
                                 z3="1.480456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.87631"
                                 y3="1.101191"
                                 z3="0.236757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.775836"
                                 y3="2.82344"
                                 z3="0.620315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.231271"
                                 y3="2.558377"
                                 z3="-0.992738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.712501"
                                 y3="-0.442917"
                                 z3="0.051499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.660145"
                                 y3="-1.753997"
                                 z3="-0.183884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.386969"
                                 y3="-1.267236"
                                 z3="1.437117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 16 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.14260000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H16N2S/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,4,9,8,6,3,2,1/rA:25SNNCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s1s6;s3s7;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s2;s2;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3264316 0.4261591 0.3730273</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= 4095 NPrTT= 19542 LenC2= 3783 LenP2D= 12676.</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= 130 RedAO= T EigKep= 2.15D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 127 127 127 127 127 MxSgAt= 25 MxSgA2= 25.</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">-744.978356009866</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.033570965005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055214955139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.214268981557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180698016552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.215126355276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000857373719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219690002648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004563647372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219711999994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021997346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219719239329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007239335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860728650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141489321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860796149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860817437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860846802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860847598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860847631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.219860847628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-745.219860848</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.422650523004e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.802992709830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.906141052857e+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=37451930.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71080 IEndB=       71080 NGot=   402653184 MDV=   366325235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325235 LenY=   366307894</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=   8515 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652800 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=37388156.</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= 8515 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 4.68D-15 1.28D-09 XBig12= 9.96D+01 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 4.68D-15 1.28D-09 XBig12= 9.54D+00 4.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 4.68D-15 1.28D-09 XBig12= 2.85D-02 2.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 4.68D-15 1.28D-09 XBig12= 5.40D-06 2.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.68D-15 1.28D-09 XBig12= 2.38D-10 1.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.68D-15 1.28D-09 XBig12= 5.46D-15 7.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 333 with 78 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 95.22 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">106.854 -4.992 97.511 2.033 -0.473 81.291</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">131.355 -10.698 164.362 5.330 -2.139 143.507</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">PT606.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T06:30:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-88.07149 -13.97524 -13.96631 -9.93351 -9.92020 -9.91469 -9.89034 -9.88521 -9.88497 -7.67339 -5.69670 -5.69200 -5.68189 -0.80804 -0.79148 -0.71408 -0.70249 -0.64703 -0.60612 -0.55666 -0.51999 -0.51651 -0.44735 -0.43695 -0.41770 -0.40627 -0.39742 -0.38902 -0.35873 -0.35462 -0.35154 -0.32937 -0.30638 -0.29973 -0.28931 -0.28134 -0.27855 -0.27590 -0.19806 -0.17901 -0.16839</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">0.00807 0.02212 0.06535 0.07839 0.09082 0.09998 0.11232 0.11823 0.12877 0.13753 0.15046 0.15584 0.15877 0.16538 0.17099 0.17565 0.19692 0.19815 0.21014 0.22253 0.22366 0.23978 0.24861 0.26230 0.28283 0.29284 0.31045 0.31927 0.32979 0.34542 0.36310 0.36733 0.37061 0.39131 0.41603 0.42759 0.44076 0.46889 0.47297 0.48923 0.49406 0.51503 0.53088 0.54536 0.56287 0.59023 0.59974 0.62692 0.66553 0.70416 0.71804 0.78021 0.82348 0.86740 0.89010 0.92814 0.94274 0.95224 0.95972 0.97954 0.98724 1.01316 1.02247 1.03575 1.04996 1.10432 1.13950 1.15310 1.16472 1.18662 1.20507 1.23519 1.27305 1.39303 1.41007 1.50219 5.13581 5.15683 5.16493 7.35062 22.47817 22.55806 22.60864 22.63670 22.66917 22.68499 31.46780 31.47357 191.57598</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S N N C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.043756 -0.572746 -0.571302 -0.358554 -0.366441 -0.069113 -0.358880 -0.742101 -0.391918 0.213285 0.185766 0.180930 0.188231 0.212901 0.218891 0.185165 0.294849 0.251996 0.177373 0.204174 0.278302 0.257698 0.271977 0.259738 0.093533</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">S N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.049777 -0.036746 -0.039587 0.040498 0.002721 0.143788 0.045176 -0.195256 -0.010371</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">-7.81875754e-01 4.56738188e-01 6.32767906e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06854230e+02 -4.99214694e+00 9.75110412e+01 2.03306145e+00 -4.73403644e-01 8.12907769e+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">-14.0951 -8.2812 -0.0021 -0.0005 0.0019 2.7696 38.7639 42.5536 79.3618</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">38.6333 42.5007 79.3225 106.6377 112.9933 129.2615 168.5553 184.7281 202.1871 222.2287 253.8763 313.1124 371.3952 407.8089 450.3870 496.4063 600.6838 606.6253 682.9437 737.1230 766.4219 785.2573 845.5010 895.5076 957.5186 961.2679 1003.4268 1032.2239 1062.3518 1082.8757 1086.7072 1113.7645 1135.5320 1152.3321 1185.1328 1228.5320 1245.4469 1256.2088 1277.1530 1281.6277 1292.3030 1303.4341 1330.2184 1347.1925 1362.5228 1387.5116 1441.3771 1458.1752 1463.5351 1478.1112 1493.1069 1634.3116 1637.8627 2434.2402 2857.2685 2944.3529 2950.7874 2961.5764 2983.7806 2990.6286 3003.5997 3024.8198 3029.3095 3045.0979 3112.5982 3445.0516 3452.4491 3577.4274 3580.0670</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.0455 3.1784 4.1408 2.2380 2.4324 2.0775 1.4891 1.5431 1.5026 1.4696 1.5792 3.4880 3.7667 2.8165 1.9913 2.5511 1.2895 1.5792 2.9727 1.1021 1.4408 1.2259 2.0004 1.2908 1.6421 1.8488 1.6442 2.5179 2.2480 2.1386 2.4107 2.1908 1.7403 1.3906 1.5173 1.3989 1.2843 1.3133 1.1019 1.1975 1.1732 1.2604 1.4035 1.5022 1.4177 1.4694 1.0866 1.0795 1.0716 1.0945 1.0903 1.0933 1.0944 1.0383 1.0717 1.0591 1.0635 1.0651 1.0829 1.0959 1.0855 1.0755 1.0837 1.1017 1.1045 1.0451 1.0448 1.0970 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0018 0.0034 0.0154 0.0150 0.0183 0.0205 0.0249 0.0310 0.0362 0.0428 0.0600 0.2015 0.3061 0.2760 0.2380 0.3704 0.2741 0.3424 0.8169 0.3528 0.4986 0.4454 0.8426 0.6099 0.8870 1.0065 0.9754 1.5806 1.4948 1.4776 1.6773 1.6012 1.3221 1.0879 1.2557 1.2440 1.1737 1.2211 1.0590 1.1589 1.1544 1.2617 1.4632 1.6064 1.5507 1.6668 1.3301 1.3524 1.3523 1.4089 1.4322 1.7206 1.7297 3.6251 5.1548 5.4095 5.4556 5.5039 5.6803 5.7748 5.7701 5.7976 5.8595 6.0191 6.3044 7.3079 7.3372 8.2714 8.2876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">1.9613 1.2901 0.4401 1.4680 1.2100 2.7631 29.7319 33.9241 28.0869 35.6332 26.3967 3.7956 18.4684 7.6916 18.3168 50.0754 199.7213 283.4660 24.0622 7.1657 5.5833 0.3292 3.9111 1.2749 8.9280 0.4077 1.5592 1.1419 12.4197 12.5097 5.1933 14.6730 17.6244 1.4555 8.2300 1.3566 10.8229 1.7796 0.1700 5.0366 3.7160 3.0360 8.4468 1.1005 5.4360 13.7829 9.8134 1.6631 0.5079 8.4151 4.8704 26.3678 40.6156 28.1756 114.9671 12.3525 18.8629 45.9127 32.1594 10.2830 35.6776 5.4491 19.7629 124.3475 13.0336 2.0848 1.7718 1.2596 0.1637</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">-0.04 -0.03 -0.05 0.03 0.01 0.07 0.04 -0.13 0.08 0.01 0.03 0.00 -0.01 0.10 -0.08 0.01 0.00 0.04 0.02 -0.04 0.03 0.01 0.01 0.05 -0.01 0.09 -0.10 -0.04 0.03 0.06 0.07 -0.02 -0.01 -0.05 0.08 -0.26 -0.03 0.29 -0.04 -0.01 -0.02 0.03 0.07 -0.29 -0.02 0.03 -0.02 0.29 0.01 -0.03 0.10 0.04 0.07 0.05 -0.04 0.41 -0.05 -0.06 0.04 -0.42 -0.01 -0.01 0.05 0.08 0.04 0.07 0.02 -0.08 -0.05 0.08 -0.11 0.38 -0.05 -0.11 -0.03 0.13 0.05 -0.05 -0.12 -0.06 0.00 -0.06 0.13 -0.06 0.00 -0.14 0.11 -0.01 -0.07 0.06 -0.02 -0.06 0.03 -0.01 -0.09 0.09 -0.01 0.02 -0.03 -0.05 0.13 -0.08 0.01 -0.12 0.23 0.00 -0.25 0.09 0.01 -0.08 -0.04 -0.04 0.02 0.08 0.05 -0.03 0.04 0.09 -0.26 0.05 -0.10 -0.09 0.28 -0.04 0.08 -0.08 -0.07 0.02 -0.03 -0.16 0.29 -0.05 0.06 0.12 -0.27 -0.10 -0.08 0.03 -0.20 -0.10 0.00 -0.06 0.27 -0.20 -0.16 0.13 0.12 0.21 0.07 -0.06 0.12 0.04 0.07 -0.05 -0.06 0.16 -0.09 0.06 0.20 -0.01 -0.02 -0.21 -0.01 -0.05 -0.20 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               <property>
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