<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Cl"
                        id="a1"
                        x3="3.1179"
                        y3="-2.74241"
                        z3="1.44681"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.88052"
                        y3="2.05453"
                        z3="-0.65483"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.50658"
                        y3="0.17263"
                        z3="-0.29296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.39067"
                        y3="-0.6382"
                        z3="0.26955"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.63926"
                        y3="0.62458"
                        z3="-0.15607"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.7976"
                        y3="-0.35366"
                        z3="0.38888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.15636"
                        y3="0.37466"
                        z3="-0.15776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.16293"
                        y3="-1.08712"
                        z3="0.11562"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.40021"
                        y3="1.32164"
                        z3="-0.55058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00178"
                        y3="-0.51872"
                        z3="0.3037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.75746"
                        y3="-1.60501"
                        z3="0.81896"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99592"
                        y3="0.64516"
                        z3="-0.09028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.14408"
                        y3="-1.46212"
                        z3="0.83468"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.59011"
                        y3="3.17245"
                        z3="-1.22884"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.7825"
                        y3="1.37821"
                        z3="-0.45144"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.48855"
                        y3="-1.05209"
                        z3="1.16926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.45389"
                        y3="-1.93729"
                        z3="0.02055"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.03157"
                        y3="-1.29585"
                        z3="-0.52791"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.14243"
                        y3="1.05446"
                        z3="-1.32544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.84372"
                        y3="2.20025"
                        z3="-0.9178"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.94795"
                        y3="1.62015"
                        z3="0.36162"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2558"
                        y3="-2.50076"
                        z3="1.17949"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.07993"
                        y3="4.0746"
                        z3="-1.61684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.90786"
                        y3="3.45851"
                        z3="-0.41844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.98743"
                        y3="2.72371"
                        z3="-2.02915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C8H11ClN4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6303999999999</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/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/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-10278.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=000299614.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000299614</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">35 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 2 2 2 2 0 0 0 0 0 0 0 0 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 12 14 7 8 9 7 10 10 12 12 13 15 16 17 18 19 20 21 11 13 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7211 1.7571 1.8012 1.3719 1.4781 1.4782 1.3397 1.398 1.3874 1.3584 1.3675 1.3618 1.1105 1.1034 1.1111 1.101 1.1057 1.103 1.1051 1.4201 1.394 1.0881 1.0974 1.0973 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 7 7 8 7 10 12 3 3 4 3 3 3 16 16 17 3 3 3 19 19 20 4 4 5 10 10 13 2 2 5 1 1 6 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">14 8 9 9 10 12 13 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 13 22 22 5 6 6 6 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">103.8591 122.364 119.8465 116.2442 120.8278 117.0853 115.3347 118.8555 115.9993 125.1123 111.5899 110.1883 110.5083 107.1172 109.35 107.9621 109.8828 111.8509 111.4531 107.3284 108.1202 108.0424 121.3314 118.2634 120.4047 117.0645 120.3051 122.6304 119.9584 113.7847 126.2569 116.7686 119.3775 123.8539 107.6448 111.8308 111.8352 108.9249 108.8642 107.677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">14 14 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 7 7 12 12 10 10 13 13 12 12 4 4 5 5 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">12 12 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">5 6 23 24 25 4 15 4 15 16 17 18 16 17 18 19 20 21 19 20 21 3 15 5 11 4 11 2 6 2 5 1 11 13 22 13 22 1 6 1 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-0.4943 179.5213 -178.9091 61.4835 -59.3738 4.913 -177.0641 170.1992 -11.7779 89.6125 -29.2534 -148.4852 -76.1689 164.9651 45.7333 136.945 17.8493 -103.2227 -56.894 -175.9896 62.9384 173.9892 -3.8384 -2.8481 177.4019 -179.5956 0.1492 179.8889 -0.1288 -179.9766 0.0402 -179.968 0.0286 179.663 -0.2726 -0.0895 179.9749 179.9939 -0.0026 -0.0722 179.9313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">116</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= 6555 NPrTT= 32203 LenC2= 5719 LenP2D= 18324.</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= 178 RedAO= T EigKep= 1.97D-03 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 116</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">0.00112 0.00355 0.00540 0.00954 0.00989 0.01674 0.01877 0.01993 0.02008 0.02138 0.02158 0.02170 0.02239 0.02449 0.04509 0.04935 0.07256 0.07315 0.07335 0.07471 0.09935 0.10401 0.12317 0.15639 0.15845 0.16000 0.16000 0.16005 0.16014 0.16020 0.16038 0.16294 0.16329 0.18708 0.22061 0.23352 0.24157 0.24986 0.25000 0.25004 0.25052 0.25140 0.25267 0.25450 0.27817 0.29057 0.30120 0.32520 0.32852 0.33043 0.33134 0.33321 0.33366 0.33543 0.33951 0.33981 0.34265 0.34802 0.35074 0.35595 0.41047 0.44486 0.46204 0.48686 0.50238 0.51024 0.51154 0.52911 0.58319</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77458178D-06.</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">0.00249536 0.00000464 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000758 0.00000664 0.00000664</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="106">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="106">3.44994 3.43281 3.54922 2.58370 2.78302 2.77640 2.50570 2.63740 2.62040 2.55481 2.59457 2.53580 2.08304 2.09085 2.07864 2.09065 2.09177 2.08306 2.09148 2.69299 2.65605 2.05836 2.08136 2.07727 2.07739 1.75374 2.11767 2.11703 2.04848 2.08456 2.04435 2.00759 2.12703 2.01273 2.14343 1.92648 1.88546 1.92534 1.91419 1.89747 1.91495 1.93211 1.92117 1.93098 1.89462 1.88963 1.89435 2.12082 2.06071 2.10166 2.02783 2.10301 2.15234 2.09630 1.97880 2.20807 2.03957 2.06674 2.17688 1.83975 1.91753 1.91830 1.93341 1.93304 1.92040 0.00075 -3.13708 3.13306 1.04923 -1.06634 0.00379 -3.13826 -3.13727 0.00387 2.07286 -0.01995 -2.11300 -1.06925 3.12113 1.02808 2.08339 -0.01131 -2.10494 -1.05769 3.13080 1.03716 -3.13296 0.00912 0.02857 -3.11256 -3.14126 -0.00014 -3.13835 -0.00106 3.13919 0.00164 3.14091 -0.00108 -3.14145 -0.00031 0.00059 -3.14145 3.14124 0.00005 0.00011 -3.14108</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="106">0.00003 0.00045 0.00014 0.00006 0.00002 -0.00007 -0.00009 -0.00016 -0.00018 -0.00005 -0.00032 0.00010 0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00008 -0.00016 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00034 -0.00010 0.00005 0.00004 -0.00001 -0.00002 0.00005 -0.00013 0.00000 0.00003 -0.00003 0.00009 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00011 -0.00002 0.00012 -0.00010 0.00003 0.00007 -0.00016 0.00009 0.00007 0.00003 0.00002 -0.00004 -0.00001 -0.00007 -0.00005 0.00004 0.00003 0.00006 0.00006 -0.00010 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00007 -0.00010 0.00002 -0.00013 0.00006 0.00009 -0.00009 0.00004 0.00003 0.00005 0.00007 -0.00006 -0.00005 0.00003 0.00004 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="106">-0.00056 -0.00034 -0.00053 0.00001 -0.00007 0.00014 -0.00026 -0.00026 -0.00018 0.00007 0.00012 0.00018 0.00001 0.00006 -0.00005 -0.00003 -0.00004 0.00001 0.00004 -0.00008 0.00002 0.00008 0.00011 0.00009 0.00008 0.00012 -0.00016 0.00004 0.00002 -0.00058 -0.00026 0.00011 -0.00001 -0.00005 0.00004 0.00006 0.00016 -0.00008 -0.00022 0.00008 0.00000 0.00003 -0.00006 -0.00004 -0.00001 0.00004 0.00004 -0.00035 0.00006 0.00028 0.00007 0.00004 -0.00011 -0.00004 -0.00004 0.00008 0.00001 0.00028 -0.00028 0.00011 0.00027 0.00026 -0.00016 -0.00017 -0.00027 0.00030 -0.00131 0.00006 0.00005 0.00004 0.00142 -0.00101 -0.00021 -0.00263 -0.00384 -0.00370 -0.00376 -0.00226 -0.00212 -0.00218 0.00190 0.00193 0.00195 0.00030 0.00033 0.00035 -0.00208 0.00053 0.00000 -0.00112 -0.00095 0.00019 -0.00132 0.00052 0.00093 -0.00080 0.00030 0.00039 0.00057 0.00071 -0.00053 -0.00040 0.00032 0.00024 0.00018 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="106">-0.00032 0.00206 0.00032 0.00009 0.00018 -0.00031 0.00003 0.00051 -0.00023 0.00012 -0.00093 0.00032 0.00010 -0.00009 -0.00003 0.00015 -0.00005 -0.00003 0.00001 0.00014 -0.00014 -0.00006 -0.00002 -0.00008 -0.00008 -0.00027 -0.00014 -0.00015 0.00030 -0.00003 -0.00021 0.00005 0.00032 -0.00005 -0.00027 0.00005 -0.00061 0.00018 0.00061 -0.00034 0.00012 -0.00024 -0.00017 0.00023 0.00020 -0.00002 0.00001 0.00037 -0.00046 0.00009 -0.00007 -0.00018 0.00025 -0.00058 0.00030 0.00028 -0.00014 0.00028 -0.00015 -0.00001 -0.00024 -0.00010 0.00005 0.00003 0.00025 0.00100 -0.00145 -0.00089 -0.00082 -0.00091 -0.00163 0.00099 0.00063 0.00325 0.00851 0.00811 0.00823 0.00634 0.00594 0.00606 0.00148 0.00149 0.00144 0.00365 0.00367 0.00361 0.00254 -0.00028 0.00221 -0.00108 -0.00260 0.00077 -0.00193 0.00087 0.00111 -0.00153 0.00098 0.00055 0.00168 0.00193 -0.00158 -0.00132 0.00047 0.00091 0.00020 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="106">-0.00087 0.00171 -0.00021 0.00010 0.00010 -0.00018 -0.00023 0.00024 -0.00041 0.00019 -0.00081 0.00050 0.00010 -0.00002 -0.00009 0.00012 -0.00009 -0.00002 0.00004 0.00006 -0.00011 0.00002 0.00008 0.00001 0.00000 -0.00014 -0.00027 -0.00008 0.00035 -0.00061 -0.00047 0.00016 0.00032 -0.00009 -0.00022 0.00011 -0.00044 0.00010 0.00039 -0.00026 0.00012 -0.00021 -0.00024 0.00019 0.00019 0.00002 0.00005 0.00001 -0.00039 0.00037 0.00000 -0.00014 0.00014 -0.00062 0.00027 0.00036 -0.00013 0.00056 -0.00043 0.00009 0.00003 0.00015 -0.00011 -0.00015 -0.00002 0.00130 -0.00277 -0.00083 -0.00077 -0.00087 -0.00020 -0.00001 0.00041 0.00061 0.00467 0.00441 0.00448 0.00408 0.00382 0.00389 0.00336 0.00341 0.00338 0.00395 0.00400 0.00397 0.00046 0.00025 0.00221 -0.00220 -0.00355 0.00097 -0.00325 0.00139 0.00204 -0.00233 0.00128 0.00094 0.00225 0.00264 -0.00212 -0.00172 0.00079 0.00114 0.00039 0.00074</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="106">3.44907 3.43453 3.54901 2.58380 2.78313 2.77623 2.50548 2.63764 2.62000 2.55500 2.59377 2.53630 2.08315 2.09083 2.07856 2.09078 2.09168 2.08304 2.09153 2.69305 2.65593 2.05838 2.08144 2.07728 2.07740 1.75359 2.11740 2.11695 2.04883 2.08395 2.04388 2.00775 2.12734 2.01264 2.14321 1.92659 1.88501 1.92545 1.91458 1.89720 1.91507 1.93190 1.92093 1.93116 1.89481 1.88965 1.89440 2.12084 2.06031 2.10203 2.02783 2.10288 2.15248 2.09568 1.97907 2.20844 2.03944 2.06730 2.17645 1.83984 1.91756 1.91845 1.93330 1.93289 1.92038 0.00205 -3.13984 3.13222 1.04846 -1.06721 0.00359 -3.13826 -3.13686 0.00447 2.07753 -0.01554 -2.10852 -1.06517 3.12495 1.03197 2.08676 -0.00790 -2.10156 -1.05373 3.13480 1.04113 -3.13250 0.00937 0.03078 -3.11476 3.13837 0.00083 3.14159 0.00034 3.14123 -0.00069 -3.14099 -0.00014 -3.13920 0.00233 -0.00152 3.14001 -3.14115 0.00120 0.00050 -3.14034</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">0.000447 0.000088 0.008120 0.002496</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.997010e-06</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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 12 14 7 8 9 7 10 10 12 12 13 15 16 17 18 19 20 21 11 13 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8256 1.8166 1.8782 1.3672 1.4727 1.4692 1.326 1.3957 1.3867 1.3519 1.373 1.3419 1.1023 1.1064 1.1 1.1063 1.1069 1.1023 1.1068 1.4251 1.4055 1.0892 1.1014 1.0992 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =    0.0001|-DE/DX =   -0.0002|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 7 7 8 7 10 12 3 3 4 3 3 3 16 16 17 3 3 3 19 19 20 4 4 5 10 10 13 2 2 5 1 1 6 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">14 8 9 9 10 12 13 4 15 15 16 17 18 17 18 18 19 20 21 20 21 21 5 11 11 13 22 22 5 6 6 6 11 11 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">100.4818 121.3335 121.2971 117.3694 119.4365 117.1325 115.0262 121.8696 115.321 122.8094 110.3792 108.0287 110.3141 109.6751 108.7168 109.7183 110.7017 110.0749 110.6369 108.5537 108.2678 108.538 121.5141 118.0698 120.416 116.1862 120.4938 123.32 120.1094 113.3769 126.5134 116.859 118.4152 124.7258 105.4099 109.8662 109.9103 110.776 110.7549 110.0308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">14 14 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 7 7 12 12 10 10 13 13 12 12 4 4 5 5 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">12 12 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">5 6 23 24 25 4 15 4 15 16 17 18 16 17 18 19 20 21 19 20 21 3 15 5 11 4 11 2 6 2 5 1 11 13 22 13 22 1 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">0.0431 -179.7413 179.5109 60.1165 -61.0967 0.217 -179.809 -179.7523 0.2216 118.766 -1.1428 -121.0659 -61.2635 178.8277 58.9047 119.3696 -0.6479 -120.6044 -60.601 179.3815 59.4251 -179.5055 0.5225 1.6369 -178.3367 180.019 -0.008 180.1857 -0.0605 179.8621 0.0941 -180.0389 -0.0618 -179.992 -0.0178 0.034 180.0083 -180.0202 0.0031 0.0064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.1179"
                                 y3="-2.742406"
                                 z3="1.446811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.880517"
                                 y3="2.05453"
                                 z3="-0.654825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.506576"
                                 y3="0.17263"
                                 z3="-0.292962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.390672"
                                 y3="-0.638198"
                                 z3="0.269552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.639257"
                                 y3="0.624578"
                                 z3="-0.156067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.797599"
                                 y3="-0.353663"
                                 z3="0.388882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.156363"
                                 y3="0.374658"
                                 z3="-0.157755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.162931"
                                 y3="-1.087122"
                                 z3="0.115624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.400213"
                                 y3="1.321635"
                                 z3="-0.550582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.001784"
                                 y3="-0.51872"
                                 z3="0.303695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.757463"
                                 y3="-1.605007"
                                 z3="0.81896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.995921"
                                 y3="0.645156"
                                 z3="-0.090282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.144078"
                                 y3="-1.462119"
                                 z3="0.834676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.590106"
                                 y3="3.172449"
                                 z3="-1.228841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.7825"
                                 y3="1.37821"
                                 z3="-0.451441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.488546"
                                 y3="-1.052091"
                                 z3="1.169255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.453885"
                                 y3="-1.937294"
                                 z3="0.020549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.031572"
                                 y3="-1.295849"
                                 z3="-0.527907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.142432"
                                 y3="1.054458"
                                 z3="-1.325438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.843715"
                                 y3="2.200253"
                                 z3="-0.917797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.947949"
                                 y3="1.620149"
                                 z3="0.361622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.255802"
                                 y3="-2.500755"
                                 z3="1.179494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.079934"
                                 y3="4.074599"
                                 z3="-1.616842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.90786"
                                 y3="3.458505"
                                 z3="-0.418437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.987434"
                                 y3="2.723714"
                                 z3="-2.029146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H11ClN4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6303999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6296135 0.3011381 0.2046917</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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="178">0.74383 1.22402 0.97461 1.00951 1.09434 0.90842 1.79739 1.79195 1.79934 0.22714 0.22764 0.22758 0.86221 0.79186 0.88009 0.81443 0.70437 0.89268 0.74104 1.22736 0.97751 1.00756 1.09078 0.80024 1.79790 1.79251 1.80660 0.21050 0.21123 0.20943 0.70067 0.63194 0.80657 0.52099 0.33873 0.78732 1.15921 0.83114 0.82744 0.66886 0.96236 0.96086 1.14286 0.05539 0.07755 0.37907 1.15961 0.83048 0.87106 0.73374 0.93980 1.08440 0.94208 0.04141 0.23621 0.30699 1.15966 0.83040 0.87462 0.74041 0.97350 1.04715 0.93327 -0.03659 0.20898 0.30556 1.15971 0.83037 0.88339 0.72954 1.14628 0.90144 0.89366 0.26800 -0.09583 0.21299 1.17447 0.81432 0.78117 0.41265 0.84303 0.93885 0.76257 -0.00884 0.20716 0.18956 1.17425 0.81441 0.73416 0.70023 0.92868 0.82211 0.93841 0.18835 0.12899 0.19241 1.17426 0.81439 0.73526 0.69329 0.89303 0.84260 0.95162 0.15384 0.13006 0.21009 1.17447 0.81411 0.78485 0.28743 0.87792 0.87347 0.78746 0.00926 0.06679 0.18490 1.17429 0.81410 0.74996 0.48632 0.89713 0.92250 0.82956 -0.03022 0.22076 0.22948 1.17438 0.81421 0.77682 0.52988 0.88205 0.88067 0.81075 0.24255 0.10027 0.22171 1.17439 0.81408 0.76948 0.51315 0.91672 0.84068 0.81430 0.15490 -0.00300 0.19090 1.17418 0.81435 0.72571 0.80701 0.89524 0.89702 0.94766 0.15985 0.19788 0.24937 0.50543 0.23411 0.50977 0.25057 0.49929 0.21544 0.51206 0.26666 0.51034 0.25190 0.51057 0.25506 0.51027 0.25157 0.50795 0.21958 0.50672 0.24211 0.50710 0.22241 0.50646 0.22021</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.5482 2.5253 -1.3160</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0100</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.3583 -88.9859 -97.4702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4104 -0.3425 -3.3623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9131 3.2856 -5.1987 -1.4104 -0.3425 -3.3623</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-281.2835 23.2096 -27.3911 -43.4333 11.1896 -22.3795 -37.6597 3.7134 -21.0301 0.8716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4107.6558 -1725.5288 -464.4214 46.9133 -139.8729 127.5893 313.8532 -169.3151 365.3880 -997.1992 -802.8028 -367.3206 111.4037 -77.2276 32.4003</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="Cl"
                                 id="a1"
                                 x3="3.244152"
                                 y3="-2.863814"
                                 z3="1.302848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.868136"
                                 y3="2.119199"
                                 z3="-0.648392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.492776"
                                 y3="0.213946"
                                 z3="-0.189261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.376932"
                                 y3="-0.705567"
                                 z3="0.279324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.627672"
                                 y3="0.595413"
                                 z3="-0.148294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.809531"
                                 y3="-0.376466"
                                 z3="0.317249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.127704"
                                 y3="0.289156"
                                 z3="-0.173488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.199707"
                                 y3="-0.98051"
                                 z3="0.303087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.312348"
                                 y3="1.321728"
                                 z3="-0.698867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.012156"
                                 y3="-0.570391"
                                 z3="0.281656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.792223"
                                 y3="-1.671046"
                                 z3="0.740863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.978596"
                                 y3="0.630102"
                                 z3="-0.108741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.186232"
                                 y3="-1.492098"
                                 z3="0.726542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.426567"
                                 y3="3.222918"
                                 z3="-1.129216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.702817"
                                 y3="1.229157"
                                 z3="-0.561986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.851752"
                                 y3="-0.717507"
                                 z3="1.157405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.445677"
                                 y3="-1.713935"
                                 z3="0.624738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.824549"
                                 y3="-1.415188"
                                 z3="-0.499772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.922438"
                                 y3="0.992379"
                                 z3="-1.561756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.665226"
                                 y3="2.152872"
                                 z3="-1.023698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.996228"
                                 y3="1.694772"
                                 z3="0.087311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.310055"
                                 y3="-2.587443"
                                 z3="1.07875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.881135"
                                 y3="4.167863"
                                 z3="-1.466175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.778034"
                                 y3="3.39117"
                                 z3="-0.257759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.851964"
                                 y3="2.755589"
                                 z3="-1.941569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H11ClN4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6303999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.364619 0.000000 7.555474 6.655974 0.000000 5.201927 5.182718 2.354118 0.000000 4.573623 2.755304 4.138271 2.427724 0.000000 2.710572 2.676610 6.350135 4.199550 2.433473 0.000000 6.401376 5.341630 1.367233 1.325960 2.772458 5.006013 0.000000 7.743216 7.776112 1.472713 2.836233 5.098124 7.035232 2.476363 0.000000 8.867148 7.224808 1.469210 3.699115 5.023391 7.391719 2.472832 2.513344 0.000000 4.092483 4.031812 3.622360 1.395651 1.386657 2.804315 2.350527 4.231837 4.821086 0.000000 2.783968 4.539317 4.772791 2.418760 2.440187 2.434116 3.633786 5.058444 6.089841 1.425067 0.000000 3.975130 1.816567 5.487766 3.632379 1.351948 1.372989 4.120939 6.398055 6.356302 2.336767 2.724809 0.000000 1.825631 3.923889 6.000034 3.676244 2.748118 1.341887 4.753205 6.420378 7.223638 2.402930 1.405520 2.290097 0.000000 6.801974 1.878167 5.842718 5.027582 2.916200 4.118302 4.706720 7.167653 6.060929 4.287227 5.277354 2.840564 5.123701 0.000000 6.685995 4.657602 2.091298 2.134751 2.450297 4.869535 1.102299 3.444625 2.614757 2.625117 4.041512 3.757274 4.918357 3.753648 0.000000 8.376840 8.420480 2.127894 3.584068 5.783830 7.714754 3.194540 1.106432 2.809837 4.944307 5.739093 7.076216 7.093578 7.757117 4.081862 0.000000 6.821720 7.495199 2.093213 2.327192 4.745823 6.403983 2.527171 1.099970 3.423201 3.658142 4.239707 5.954430 5.637195 7.154553 3.620451 1.803788 0.000000 8.393563 8.467077 2.126997 3.605083 5.821750 7.747623 3.206903 1.106326 2.791541 4.971723 5.757844 7.114696 7.117641 7.809269 4.091656 1.798259 1.804179 0.000000 9.474670 7.924457 2.129233 4.340877 5.741009 8.073893 3.198805 2.809318 1.106914 5.494601 6.712171 7.061641 7.870332 6.743312 3.379580 3.212872 3.779645 2.633205 0.000000 8.849828 6.544220 2.117890 3.886493 4.649837 7.079419 2.561302 3.444432 1.102307 4.758492 6.132281 5.916815 7.112574 5.204083 2.217538 3.795278 4.209245 3.788084 1.793553 0.000000 9.495372 7.910096 2.128311 4.347160 5.735185 8.079157 3.205028 2.799667 1.106765 5.500240 6.727705 7.058338 7.883685 6.713230 3.388944 2.642927 3.783163 3.169541 1.793941 1.793255 0.000000 2.955592 5.628435 4.890517 2.650748 3.425944 3.422818 3.973108 4.849932 6.309370 2.189201 1.089237 3.814021 2.200879 6.315220 4.616288 5.490637 3.882610 5.498189 6.867779 6.534044 6.890352 0.000000 7.679178 2.416602 6.792855 6.116542 4.008788 4.969250 5.725924 8.161659 6.859189 5.385076 6.336371 3.790499 6.077520 1.101406 4.722104 8.722487 8.206241 8.778986 7.508758 5.917609 7.471789 7.387767 0.000000 6.902322 2.477707 5.323463 4.659999 2.801936 4.318877 4.251224 6.648612 5.512635 4.070811 5.159794 3.014474 5.176696 1.099245 3.304766 7.111850 6.684357 7.385702 6.320601 4.675746 6.028179 6.144028 1.811174 0.000000 6.915669 2.478355 5.329849 4.677600 2.816469 4.329444 4.252978 6.672053 5.501853 4.087805 5.176302 3.024277 5.190562 1.099309 3.280267 7.361957 6.710611 7.190060 6.049537 4.648738 6.280370 6.161492 1.810997 1.801289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6196512 0.2989252 0.2024510</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= 169 169 169 169 169 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= 6555 NPrTT= 32203 LenC2= 5714 LenP2D= 18298.</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= 178 RedAO= T EigKep= 2.05D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 169 169 169 169 169 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">-1387.42696869381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.39344900690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033519686914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.61536852186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221919514969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.55959112870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055777393166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.68513142603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125540297334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.68950826122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004376835188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.68990523838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396977164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69017415475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268916368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69018104946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006894712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025872364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077674179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025683694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001886699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025918835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002351405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025916896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025919731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025919882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025919891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025919895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69025919894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1387.69025920</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.383191974713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.346735896504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.538724745209e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   402653184 MDV=   275631051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631051 LenY=   275598926</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=  15931 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">-3.36311116e+00 9.93514785e-01 -5.17736324e-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">17 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024419688 -0.031524388 0.015052760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036534942 0.005425994 -0.000291082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005274937 0.010278629 0.002414176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002442722 0.009719246 -0.003886188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397709 -0.001224374 -0.000003714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313903 -0.007118226 0.002804237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006182419 -0.017525397 0.002393894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009421917 -0.008710453 -0.003075226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027624 -0.002186971 -0.004073281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002270397 0.008574499 -0.002839908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009454423 -0.001802947 0.000283343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017315242 -0.017078797 0.006929357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008057847 0.036461014 -0.016136868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023703996 0.013250475 -0.007517085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000673538 -0.005682638 0.002013628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269627 0.001939768 0.002294742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798856 0.008113993 0.000446908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002270092 0.003326866 -0.001416609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129680 -0.000517602 0.000494931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003130650 -0.001972138 0.001006402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672357 -0.000257547 0.001989532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178081 -0.000844313 0.000328673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003822259 0.001127374 -0.000247131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000866850 0.000283329 0.002865642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393994 -0.002055396 -0.001831134</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036534942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010009658</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70035805110</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040613047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048079371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040355365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002576820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040684677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003293117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040692891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040694660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040694827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040694851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040694857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70040694857</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">-1387.70040695</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">1.382918420964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.331838439370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531382542993e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   402653184 MDV=   275631051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631051 LenY=   275598926</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.697451 -88.094951 -14.066712 -14.011022 -14.007292 -13.994728 -10.000389 -9.998836 -9.988596 -9.988430 -9.959059 -9.941431 -9.920292 -9.920126 -9.176469 -7.696076 -7.002198 -6.988902 -6.987847 -5.719395 -5.713812 -5.705652 -0.928742 -0.913448 -0.859283 -0.816127 -0.768281 -0.734399 -0.700597 -0.685741 -0.665711 -0.622161 -0.586575 -0.553709 -0.530789 -0.498423 -0.489171 -0.451721 -0.447015 -0.427639 -0.412380 -0.404652 -0.400358 -0.387489 -0.383079 -0.379523 -0.378276 -0.362994 -0.351702 -0.347578 -0.311693 -0.297714 -0.284340 -0.263777 -0.257776 -0.247000 -0.224337 -0.214968 -0.209278 -0.196156 -0.086116 -0.059240 -0.012563 -0.010966 0.004260 0.041711 0.053483 0.071992 0.074980 0.079819 0.101799 0.110152 0.122952 0.137116 0.141205 0.155687 0.158498 0.164072 0.165055 0.173536 0.178712 0.187337 0.187907 0.201737 0.215662 0.240735 0.241489 0.257103 0.258200 0.264113 0.264473 0.287985 0.292372 0.298975 0.317355 0.318660 0.321538 0.332827 0.338578 0.349277 0.365194 0.378787 0.386658 0.392251 0.407015 0.412451 0.435399 0.446841 0.455235 0.479153 0.492545 0.513690 0.523080 0.552584 0.564327 0.593234 0.593738 0.606513 0.617935 0.637959 0.639511 0.675053 0.688912 0.694740 0.708264 0.711586 0.718929 0.739789 0.781368 0.810929 0.814202 0.840842 0.856727 0.866537 0.906672 0.916177 0.953189 0.979104 0.997475 1.003648 1.020044 1.035319 1.066560 1.079540 1.086659 1.113281 1.119600 1.137784 1.172613 1.209522 1.251785 1.313626 1.362518 1.407352 1.412697 1.505884 5.119327 5.128940 5.198697 5.881241 5.904519 5.914318 7.426037 8.826945 22.344202 22.445390 22.450639 22.494448 22.505945 22.546641 22.555698 22.680887 31.456257 31.511789 31.516322 31.573048 191.681708 217.728578</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">137.016824 121.096042 22.047008 22.045036 22.045033 22.045478 15.956652 15.956536 15.956429 15.956900 15.957575 15.957241 15.956395 15.953334 21.398073 18.392564 20.478944 20.497044 20.498072 17.452558 17.461223 17.472660 1.829509 1.889379 1.995590 2.138001 2.449924 2.175105 1.899629 1.467529 1.706340 1.654054 1.909261 2.079260 1.624854 1.521001 1.350611 1.689094 1.026466 1.393168 1.419515 1.127217 1.536419 1.402581 1.030911 1.022236 1.563105 1.155759 1.663885 1.304711 1.573998 1.889252 1.385037 2.400912 2.007848 2.129440 1.870499 1.971159 1.828836 1.779494 1.801471 1.762000 2.875690 1.960084 1.969478 2.537099 1.314748 1.371882 1.303617 2.093387 1.207978 1.242828 1.201450 0.931830 1.372941 1.295284 0.950879 1.371810 1.209631 1.390725 1.253364 1.532194 1.699948 1.586979 1.555028 1.515427 1.526797 1.371556 1.644848 1.447540 1.625897 1.491308 1.532317 1.799436 2.235600 1.327152 1.643818 1.883059 1.426830 2.087218 1.628567 1.662532 1.484367 2.320652 2.122539 2.842738 3.128187 1.986587 1.513164 2.691928 2.788666 2.729278 3.059787 2.167211 3.308783 2.406630 2.426953 2.934717 2.461872 2.320883 2.547881 2.584155 2.233800 2.646426 2.943163 2.366531 2.663681 2.602944 2.594882 2.662535 2.603664 2.950526 2.525995 2.852655 3.037518 2.834057 2.824213 2.900655 2.527623 2.702728 2.528311 2.703685 2.537572 2.535341 2.758509 2.685376 2.986142 3.111960 2.660277 2.650904 2.806468 2.985224 4.033112 4.012967 3.863467 4.264529 13.840255 13.882596 13.886485 16.518669 16.519941 16.577968 29.773349 34.861619 57.402123 57.397689 57.400406 57.398886 57.392855 57.393019 57.395821 57.390520 80.072080 80.072463 80.070248 80.069664 495.237224 561.935048</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.382918420964D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1323.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T18:35:46.000+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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                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   S  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <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="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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="178">0.74385 1.22400 0.97487 1.00995 1.09336 0.91611 1.79639 1.79104 1.79984 0.22771 0.22823 0.22796 0.84340 0.77363 0.88148 0.83551 0.73532 0.92889 0.74108 1.22729 0.97842 1.00715 1.09331 0.82962 1.79607 1.79116 1.80744 0.21111 0.21178 0.20966 0.67167 0.60918 0.81222 0.52736 0.35798 0.83684 1.15918 0.83116 0.82498 0.66594 0.96582 0.98722 1.12441 0.05556 0.10618 0.34944 1.15958 0.83051 0.86997 0.72052 0.93691 1.08532 0.95589 0.04510 0.23587 0.30407 1.15965 0.83041 0.87456 0.73758 0.98159 1.05272 0.92431 -0.03367 0.19833 0.30428 1.15969 0.83038 0.88345 0.72561 1.14633 0.90812 0.89502 0.25628 -0.11850 0.22327 1.17444 0.81430 0.78010 0.39627 0.85060 0.92981 0.78035 -0.01458 0.20667 0.19083 1.17424 0.81439 0.73341 0.71063 0.93156 0.83414 0.92874 0.18733 0.12957 0.18649 1.17426 0.81439 0.73581 0.69367 0.90807 0.84629 0.93454 0.15536 0.13019 0.19671 1.17447 0.81412 0.78484 0.28744 0.88005 0.87447 0.78474 0.01355 0.05477 0.18696 1.17431 0.81411 0.75133 0.49602 0.89004 0.92623 0.82213 -0.04323 0.21951 0.23117 1.17443 0.81423 0.77183 0.55246 0.87520 0.86906 0.79951 0.23817 0.09849 0.22168 1.17448 0.81408 0.76357 0.55310 0.89291 0.82650 0.80085 0.14738 -0.00162 0.19631 1.17428 0.81434 0.72655 0.81035 0.86045 0.88548 0.94704 0.15987 0.20405 0.24901 0.50964 0.22961 0.50959 0.26096 0.50177 0.20056 0.50971 0.26222 0.50941 0.25316 0.51090 0.25749 0.50946 0.25347 0.50652 0.21801 0.50606 0.24945 0.50601 0.22256 0.50619 0.22369</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">Cl S N N N N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.031538 0.280668 -0.069909 -0.143750 -0.029749 0.090336 -0.108778 -0.630497 -0.589276 0.144597 -0.281610 -0.415066 -0.167560 -0.831411 0.260755 0.229449 0.297672 0.228068 0.237433 0.231602 0.237069 0.275470 0.244485 0.271427 0.270114</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">-3.50876696e+00 1.13270662e+00 -6.10350966e-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">-8.9184 2.8791 -1.5514</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4991</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6298 -91.3675 -97.6481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5753 0.2094 -2.8540</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9187 2.1810 -4.0996 -0.5753 0.2094 -2.8540</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-287.0208 31.9718 -22.9580 -48.5639 17.8737 -20.7155 -43.0048 5.1285 -18.9651 4.3585</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4139.3608 -1826.9212 -425.4260 99.6167 -135.1512 179.0229 311.8465 -145.7484 361.8112 -1042.8025 -797.1103 -381.8713 115.7482 -72.9412 46.1804</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">-1387.7004069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.922E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.498E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4264905,1.6214969,-3.0479874,-0.4277462,0.1557055,-2.1219099</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11Cl1N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.508767 1.1327066 -0.610351</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.24415228"
                        y3="-2.86381352"
                        z3="1.30284758">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012941 -0.000027890 0.000011115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000281832 0.000275198 -0.000181592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000039231 0.000037972 -0.000037860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016245 -0.000038102 0.000104681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000143557 0.000007087 -0.000039216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000206286 0.000271288 -0.000253310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000169882 -0.000034057 0.000104787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053071 -0.000091038 -0.000035818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000072423 -0.000048111 0.000034890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000077218 0.000159766 -0.000446036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000132540 -0.000115804 0.000165469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016273 -0.000598187 0.000635714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000187687 -0.000068143 -0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000235705 0.000144005 -0.000086476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034923 0.000055357 -0.000033488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000038568 -0.000014633 -0.000017769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000066153 0.000081604 0.000033687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000042775 0.000034791 -0.000004256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018780 -0.000012134 0.000031193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007274 -0.000015044 -0.000012237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001793 0.000042078 -0.000008400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010511 0.000026647 0.000003160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012652 -0.000025964 0.000005529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000062961 -0.000035666 -0.000001412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000061740 -0.000011017 0.000028255</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.86813631"
                        y3="2.11919905"
                        z3="-0.64839247"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.49277554"
                        y3="0.21394623"
                        z3="-0.18926148"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.37693191"
                        y3="-0.70556675"
                        z3="0.27932436"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.62767198"
                        y3="0.59541346"
                        z3="-0.14829382"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80953139"
                        y3="-0.37646562"
                        z3="0.31724869"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12770378"
                        y3="0.2891556"
                        z3="-0.17348844"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19970704"
                        y3="-0.98050973"
                        z3="0.30308719"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.31234771"
                        y3="1.32172841"
                        z3="-0.6988666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01215582"
                        y3="-0.57039104"
                        z3="0.28165563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7922229"
                        y3="-1.67104562"
                        z3="0.74086253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.97859622"
                        y3="0.63010166"
                        z3="-0.10874109"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18623173"
                        y3="-1.49209832"
                        z3="0.72654185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42656662"
                        y3="3.22291814"
                        z3="-1.12921605"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.70281728"
                        y3="1.22915744"
                        z3="-0.56198639"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.85175159"
                        y3="-0.71750743"
                        z3="1.1574055"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.44567656"
                        y3="-1.71393543"
                        z3="0.62473789"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.82454942"
                        y3="-1.41518807"
                        z3="-0.49977208"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.92243842"
                        y3="0.99237883"
                        z3="-1.56175573"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.66522586"
                        y3="2.1528717"
                        z3="-1.02369835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99622809"
                        y3="1.69477166"
                        z3="0.08731137"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.31005525"
                        y3="-2.58744286"
                        z3="1.07875031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.88113528"
                        y3="4.16786324"
                        z3="-1.46617455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77803397"
                        y3="3.39117008"
                        z3="-0.25775922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.85196447"
                        y3="2.75558888"
                        z3="-1.94156861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6303999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299614</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Apr-2018</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(C8H11ClN4S)]</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="Cl"
                        id="a1"
                        x3="3.24415"
                        y3="-2.86381"
                        z3="1.30285"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.86814"
                        y3="2.1192"
                        z3="-0.64839"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.49278"
                        y3="0.21395"
                        z3="-0.18926"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.37693"
                        y3="-0.70557"
                        z3="0.27932"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.62767"
                        y3="0.59541"
                        z3="-0.14829"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80953"
                        y3="-0.37647"
                        z3="0.31725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1277"
                        y3="0.28916"
                        z3="-0.17349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.19971"
                        y3="-0.98051"
                        z3="0.30309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.31235"
                        y3="1.32173"
                        z3="-0.69887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.01216"
                        y3="-0.57039"
                        z3="0.28166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.79222"
                        y3="-1.67105"
                        z3="0.74086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9786"
                        y3="0.6301"
                        z3="-0.10874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.18623"
                        y3="-1.4921"
                        z3="0.72654"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42657"
                        y3="3.22292"
                        z3="-1.12922"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.70282"
                        y3="1.22916"
                        z3="-0.56199"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.85175"
                        y3="-0.71751"
                        z3="1.15741"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.44568"
                        y3="-1.71394"
                        z3="0.62474"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.82455"
                        y3="-1.41519"
                        z3="-0.49977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.92244"
                        y3="0.99238"
                        z3="-1.56176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.66523"
                        y3="2.15287"
                        z3="-1.0237"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99623"
                        y3="1.69477"
                        z3="0.08731"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.31006"
                        y3="-2.58744"
                        z3="1.07875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.88114"
                        y3="4.16786"
                        z3="-1.46618"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.77803"
                        y3="3.39117"
                        z3="-0.25776"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.85196"
                        y3="2.75559"
                        z3="-1.94157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C8H11ClN4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6303999999999</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/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/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-28221.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=000299614-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">000299614</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">35 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">3 0 2 2 2 2 0 0 0 0 0 0 0 0 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">0.000581 0.000152 0.104481 0.034286</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.914905e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1029.8370729724</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="Cl"
                                 id="a1"
                                 x3="3.244152"
                                 y3="-2.863814"
                                 z3="1.302848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.868136"
                                 y3="2.119199"
                                 z3="-0.648392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.492776"
                                 y3="0.213946"
                                 z3="-0.189261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.376932"
                                 y3="-0.705567"
                                 z3="0.279324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.627672"
                                 y3="0.595413"
                                 z3="-0.148294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.809531"
                                 y3="-0.376466"
                                 z3="0.317249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.127704"
                                 y3="0.289156"
                                 z3="-0.173488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.199707"
                                 y3="-0.98051"
                                 z3="0.303087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.312348"
                                 y3="1.321728"
                                 z3="-0.698867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.012156"
                                 y3="-0.570391"
                                 z3="0.281656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.792223"
                                 y3="-1.671046"
                                 z3="0.740863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.978596"
                                 y3="0.630102"
                                 z3="-0.108741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.186232"
                                 y3="-1.492098"
                                 z3="0.726542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.426567"
                                 y3="3.222918"
                                 z3="-1.129216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.702817"
                                 y3="1.229157"
                                 z3="-0.561986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.851752"
                                 y3="-0.717507"
                                 z3="1.157405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.445677"
                                 y3="-1.713935"
                                 z3="0.624738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.824549"
                                 y3="-1.415188"
                                 z3="-0.499772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.922438"
                                 y3="0.992379"
                                 z3="-1.561756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.665226"
                                 y3="2.152872"
                                 z3="-1.023698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.996228"
                                 y3="1.694772"
                                 z3="0.087311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.310055"
                                 y3="-2.587443"
                                 z3="1.07875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.881135"
                                 y3="4.167863"
                                 z3="-1.466175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.778034"
                                 y3="3.39117"
                                 z3="-0.257759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.851964"
                                 y3="2.755589"
                                 z3="-1.941569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H11ClN4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6303999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.364620 0.000000 7.555474 6.655974 0.000000 5.201927 5.182718 2.354118 0.000000 4.573624 2.755304 4.138271 2.427724 0.000000 2.710572 2.676610 6.350135 4.199550 2.433472 0.000000 6.401377 5.341630 1.367233 1.325960 2.772458 5.006013 0.000000 7.743216 7.776112 1.472713 2.836233 5.098124 7.035232 2.476363 0.000000 8.867148 7.224809 1.469210 3.699115 5.023391 7.391719 2.472832 2.513344 0.000000 4.092483 4.031812 3.622361 1.395652 1.386656 2.804315 2.350527 4.231837 4.821086 0.000000 2.783968 4.539317 4.772792 2.418760 2.440187 2.434115 3.633786 5.058444 6.089841 1.425067 0.000000 3.975131 1.816567 5.487766 3.632379 1.351948 1.372989 4.120939 6.398054 6.356302 2.336767 2.724810 0.000000 1.825631 3.923889 6.000034 3.676244 2.748117 1.341886 4.753206 6.420378 7.223638 2.402930 1.405521 2.290097 0.000000 6.801974 1.878166 5.842719 5.027583 2.916200 4.118303 4.706720 7.167654 6.060930 4.287227 5.277355 2.840563 5.123700 0.000000 6.685994 4.657602 2.091299 2.134751 2.450296 4.869534 1.102298 3.444625 2.614758 2.625117 4.041512 3.757273 4.918357 3.753648 0.000000 8.376840 8.420479 2.127893 3.584068 5.783831 7.714754 3.194540 1.106432 2.809837 4.944308 5.739094 7.076216 7.093578 7.757118 4.081862 0.000000 6.821720 7.495199 2.093212 2.327192 4.745823 6.403983 2.527171 1.099969 3.423200 3.658143 4.239708 5.954430 5.637196 7.154553 3.620451 1.803788 0.000000 8.393563 8.467076 2.126996 3.605082 5.821749 7.747622 3.206902 1.106325 2.791540 4.971723 5.757844 7.114696 7.117641 7.809269 4.091655 1.798259 1.804179 0.000000 9.474670 7.924456 2.129233 4.340877 5.741008 8.073893 3.198804 2.809319 1.106914 5.494601 6.712171 7.061641 7.870332 6.743312 3.379580 3.212871 3.779645 2.633205 0.000000 8.849828 6.544219 2.117890 3.886493 4.649837 7.079419 2.561302 3.444432 1.102308 4.758492 6.132281 5.916815 7.112574 5.204084 2.217538 3.795277 4.209245 3.788084 1.793553 0.000000 9.495373 7.910096 2.128311 4.347160 5.735185 8.079157 3.205028 2.799668 1.106765 5.500240 6.727706 7.058338 7.883685 6.713231 3.388944 2.642927 3.783163 3.169541 1.793941 1.793255 0.000000 2.955592 5.628435 4.890517 2.650748 3.425944 3.422818 3.973108 4.849932 6.309370 2.189201 1.089237 3.814021 2.200880 6.315220 4.616287 5.490637 3.882611 5.498188 6.867778 6.534044 6.890352 0.000000 7.679179 2.416602 6.792856 6.116542 4.008788 4.969250 5.725923 8.161659 6.859189 5.385076 6.336372 3.790498 6.077520 1.101406 4.722104 8.722487 8.206241 8.778986 7.508758 5.917609 7.471788 7.387767 0.000000 6.902323 2.477707 5.323463 4.659999 2.801937 4.318877 4.251224 6.648612 5.512636 4.070811 5.159794 3.014474 5.176696 1.099246 3.304766 7.111850 6.684357 7.385701 6.320600 4.675746 6.028179 6.144028 1.811174 0.000000 6.915670 2.478356 5.329850 4.677600 2.816470 4.329445 4.252978 6.672053 5.501853 4.087805 5.176303 3.024277 5.190562 1.099310 3.280267 7.361957 6.710611 7.190060 6.049536 4.648738 6.280369 6.161492 1.810997 1.801290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H11ClN4S</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="Cl"
                                 id="a1"
                                 x3="3.408151"
                                 y3="-2.532954"
                                 z3="-0.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.089065"
                                 y3="2.666946"
                                 z3="0.004258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.83205"
                                 y3="-0.373169"
                                 z3="-0.005206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.565247"
                                 y3="-1.008177"
                                 z3="0.010409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.166417"
                                 y3="0.693339"
                                 z3="0.005253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.505716"
                                 y3="0.022975"
                                 z3="-0.003701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.499455"
                                 y3="-0.067644"
                                 z3="-0.018326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.297135"
                                 y3="-1.769559"
                                 z3="0.046511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.856724"
                                 y3="0.679069"
                                 z3="-0.042833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.21944"
                                 y3="-0.638551"
                                 z3="0.005649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.760188"
                                 y3="-1.6735"
                                 z3="0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.493624"
                                 y3="0.950744"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.102545"
                                 y3="-1.256911"
                                 z3="-0.00394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.456299"
                                 y3="3.595071"
                                 z3="0.017077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.262808"
                                 y3="1.008338"
                                 z3="-0.054675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.891062"
                                 y3="-1.944133"
                                 z3="0.963553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.412438"
                                 y3="-2.423196"
                                 z3="0.048228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.927714"
                                 y3="-1.997203"
                                 z3="-0.833548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.494773"
                                 y3="0.571974"
                                 z3="-0.940988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.378667"
                                 y3="1.671984"
                                 z3="-0.068568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.505467"
                                 y3="0.623972"
                                 z3="0.852167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.458511"
                                 y3="-2.720127"
                                 z3="0.000743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.726628"
                                 y3="4.662717"
                                 z3="0.029283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.118154"
                                 y3="3.328004"
                                 z3="0.91542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.120923"
                                 y3="3.349666"
                                 z3="-0.885737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H11ClN4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.6303999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6196511 0.2989252 0.2024510</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= 6555 NPrTT= 32203 LenC2= 5714 LenP2D= 18298.</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= 178 RedAO= T EigKep= 2.05D-03 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 169 169 169 169 169 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">-1387.44511359101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.40259053347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042523057541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.63352686054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230936327079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.58201577198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051511088563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69556735643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113551584445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.69980867013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004241313704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70015997435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351304215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70035532843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195354088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70036508615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009757719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041233257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047246416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041109194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001240632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041275730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001665363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041276898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041278609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041278795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041278820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041278823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1387.70041278822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1387.70041279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.382918231626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.331837551780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.531381834393e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   402653184 MDV=   275630759</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630759 LenY=   275598634</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=  15931 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= 402652752 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=129781503.</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= 15931 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= 9.08D-15 1.28D-09 XBig12= 7.33D+02 1.80D+01.</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= 9.08D-15 1.28D-09 XBig12= 2.29D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 9.50D-01 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 1.44D-03 5.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 2.73D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 3.95D-11 8.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 3.83D-15 1.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 372 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 166.98 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">251.490 -7.837 181.479 -0.192 -0.137 67.960</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">489.206 -25.922 335.361 -0.573 -0.362 103.525</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">PT992.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-19T18:39:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.69747 -88.09495 -14.06672 -14.01103 -14.00730 -13.99473 -10.00040 -9.99885 -9.98861 -9.98844 -9.95906 -9.94144 -9.92029 -9.92013 -9.17649 -7.69608 -7.00221 -6.98892 -6.98787 -5.71939 -5.71382 -5.70565 -0.92875 -0.91346 -0.85929 -0.81613 -0.76829 -0.73440 -0.70060 -0.68575 -0.66572 -0.62216 -0.58658 -0.55371 -0.53079 -0.49843 -0.48918 -0.45173 -0.44702 -0.42764 -0.41238 -0.40466 -0.40036 -0.38749 -0.38308 -0.37952 -0.37828 -0.36300 -0.35170 -0.34759 -0.31170 -0.29771 -0.28434 -0.26379 -0.25779 -0.24701 -0.22434 -0.21497 -0.20928 -0.19616</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.08612 -0.05925 -0.01257 -0.01098 0.00427 0.04170 0.05347 0.07199 0.07497 0.07979 0.10179 0.11014 0.12294 0.13703 0.14117 0.15566 0.15846 0.16406 0.16504 0.17350 0.17868 0.18731 0.18790 0.20168 0.21561 0.24068 0.24142 0.25705 0.25818 0.26402 0.26444 0.28795 0.29236 0.29896 0.31732 0.31860 0.32146 0.33281 0.33857 0.34922 0.36513 0.37877 0.38668 0.39224 0.40699 0.41243 0.43539 0.44682 0.45525 0.47916 0.49251 0.51367 0.52304 0.55257 0.56433 0.59322 0.59374 0.60650 0.61793 0.63797 0.63952 0.67507 0.68886 0.69474 0.70824 0.71158 0.71891 0.73982 0.78140 0.81092 0.81421 0.84085 0.85666 0.86652 0.90667 0.91615 0.95316 0.97903 0.99747 1.00357 1.02002 1.03534 1.06656 1.07952 1.08666 1.11328 1.11960 1.13778 1.17261 1.20952 1.25177 1.31355 1.36242 1.40729 1.41267 1.50589 5.11936 5.12895 5.19871 5.88128 5.90458 5.91431 7.42604 8.82694 22.34419 22.44538 22.45063 22.49444 22.50594 22.54663 22.55569 22.68088 31.45624 31.51178 31.51632 31.57304 191.68171 217.72856</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">Cl S N N N N C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.031557 0.280604 -0.069781 -0.143564 -0.029527 0.090489 -0.108917 -0.630468 -0.589339 0.144291 -0.281548 -0.415200 -0.167678 -0.831345 0.260723 0.229456 0.297659 0.228070 0.237437 0.231637 0.237074 0.275498 0.244479 0.271406 0.270102</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl S N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.031557 0.280604 -0.069781 -0.143564 -0.029527 0.090489 0.151807 0.124717 0.116808 0.144291 -0.006050 -0.415200 -0.167678 -0.045359</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">-3.68322862e+00 6.33857488e-01 -1.35683211e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51490122e+02 -7.83659233e+00 1.81478738e+02 -1.91719308e-01 -1.36886080e-01 6.79601005e+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">-4.1557 -0.0024 -0.0014 0.0017 1.8363 5.3574 18.1703 61.5650 67.7281</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">17.9001 61.5627 67.7233 68.7168 111.6425 126.9194 134.8886 142.4178 161.2284 174.3395 200.9709 217.9976 240.7176 276.8579 282.3755 363.7776 378.5735 412.6232 427.0374 441.9473 571.3022 585.6484 652.0600 663.1628 666.6833 756.4617 783.7581 859.3538 865.1029 913.5974 935.9309 978.1960 985.4809 993.1156 1053.8210 1078.8918 1095.7478 1106.2121 1145.6223 1210.1048 1238.4193 1258.4504 1268.0754 1315.8543 1342.7763 1357.9265 1413.0887 1418.9708 1436.1939 1437.8829 1453.4049 1460.4287 1469.0723 1486.9972 1488.5137 1508.8969 1514.5986 1619.7587 2968.6875 2975.6382 3019.2555 3044.6339 3054.3077 3054.4323 3100.8664 3121.8437 3143.1501 3147.4854 3215.9496</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.7490 4.0596 4.4895 4.2489 1.2212 1.1631 1.1805 5.0491 4.0806 5.0810 5.5135 2.7898 3.9403 6.3549 5.0784 2.6575 4.5720 9.3632 7.0118 3.6727 5.6598 7.6002 8.2029 7.9798 7.2125 4.4300 11.8462 4.0262 1.5764 9.5740 5.2340 1.1797 1.4864 1.3572 1.4066 1.8263 1.2244 1.8002 1.3847 8.8346 3.5012 3.2848 5.4539 2.6578 1.2582 1.8926 1.1911 2.6974 1.0537 1.2727 1.0560 1.0428 1.1543 1.0486 1.9168 2.7076 4.8166 5.2088 1.0351 1.0352 1.0281 1.1017 1.0998 1.0910 1.0988 1.0987 1.1038 1.1056 1.0948</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0005 0.0091 0.0121 0.0118 0.0090 0.0110 0.0127 0.0603 0.0625 0.0910 0.1312 0.0781 0.1345 0.2870 0.2386 0.2072 0.3861 0.9393 0.7534 0.4226 1.0884 1.5359 2.0549 2.0677 1.8888 1.4936 4.2874 1.7518 0.6951 4.7082 2.7013 0.6651 0.8505 0.7887 0.9204 1.2525 0.8662 1.2979 1.0708 7.6222 3.1638 3.0650 5.1671 2.7114 1.3366 2.0562 1.4014 3.2000 1.2806 1.5504 1.3142 1.3104 1.4677 1.3661 2.5022 3.6321 6.5100 8.0517 5.3745 5.4006 5.5216 6.0168 6.0451 5.9970 6.2247 6.3086 6.4249 6.4533 6.6712</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.7210 0.1723 0.3986 3.6637 0.0377 0.0940 0.4088 0.9546 0.9311 3.3457 1.0839 1.7433 2.7207 7.3727 2.7465 25.6308 1.4669 2.5329 8.1700 1.7736 2.6334 1.1333 0.1278 22.4110 3.4915 0.0200 155.5046 40.4409 32.9871 16.6042 24.4992 9.9988 7.2486 1.0570 11.4439 265.5348 0.9813 57.3079 0.2019 119.1955 5.4336 117.3609 147.5458 20.6460 27.9855 87.5984 48.0460 89.2902 14.4843 122.9831 20.1559 9.3137 96.6362 30.7438 196.4319 632.8634 854.1028 635.7838 63.1503 126.5240 21.4180 34.4684 25.9932 21.3822 20.0860 0.8473 12.5224 14.7263 0.7781</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">17 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.27" size="3">0.000003345 0.000061417 -0.000053920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000056089 -0.000051580 0.000101057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000274849 -0.000013668 -0.000039810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000282254 0.000199398 -0.000226318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000146311 -0.000047878 0.000117953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000030043 -0.000106282 -0.000064412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000079124 -0.000070860 0.000029914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000167242 0.000167017 -0.000446921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000192897 -0.000080186 0.000159301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005410 -0.000520669 0.000580517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000210801 -0.000160475 0.000059618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000276041 0.000128060 -0.000085073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000060496 0.000040114 -0.000008662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000045379 0.000002217 -0.000012196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000056319 0.000044934 0.000051656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000047309 0.000052031 0.000012334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000007728 0.000010189 0.000012559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000004682 -0.000014001 -0.000009498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000018125 0.000042107 -0.000004802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000060412 -0.000028229 0.000010499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000016027 -0.000014863 0.000003001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000076271 -0.000034965 0.000010117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000082385 -0.000021380 0.000030714</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.868136"
                        y3="2.119199"
                        z3="-0.648392"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.492776"
                        y3="0.213946"
                        z3="-0.189261"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.376932"
                        y3="-0.705567"
                        z3="0.279324"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.627672"
                        y3="0.595413"
                        z3="-0.148294"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.809531"
                        y3="-0.376466"
                        z3="0.317249"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.127704"
                        y3="0.289156"
                        z3="-0.173488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.199707"
                        y3="-0.98051"
                        z3="0.303087"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.312348"
                        y3="1.321728"
                        z3="-0.698867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.012156"
                        y3="-0.570391"
                        z3="0.281656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.792223"
                        y3="-1.671046"
                        z3="0.740863"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.978596"
                        y3="0.630102"
                        z3="-0.108741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.186232"
                        y3="-1.492098"
                        z3="0.726542"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.426567"
                        y3="3.222918"
                        z3="-1.129216"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.702817"
                        y3="1.229157"
                        z3="-0.561986"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.851752"
                        y3="-0.717507"
                        z3="1.157405"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.445677"
                        y3="-1.713935"
                        z3="0.624738"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.824549"
                        y3="-1.415188"
                        z3="-0.499772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.922438"
                        y3="0.992379"
                        z3="-1.561756"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.665226"
                        y3="2.152872"
                        z3="-1.023698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.996228"
                        y3="1.694772"
                        z3="0.087311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.310055"
                        y3="-2.587443"
                        z3="1.07875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.881135"
                        y3="4.167863"
                        z3="-1.466175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.778034"
                        y3="3.39117"
                        z3="-0.257759"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.851964"
                        y3="2.755589"
                        z3="-1.941569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.6303999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11ClN4S/c1-13(2)5-10-7-4-6(9)11-8(12-7)14-3/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,14,11,7,13,10,12,1,4,6,5,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2/rA:25ClSNN2N2N2C3CCC3C3C3C3CHHHHHHHHHHH/rB:;;;;;s3s4;s3;s3;s4s5;s10;s2s5s6;s1s6s11;s2;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
