<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-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)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="4.48517"
                        y3="0.72602"
                        z3="0.93522"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.23918"
                        y3="-3.28858"
                        z3="0.14648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.45106"
                        y3="1.57125"
                        z3="0.51697"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.16455"
                        y3="-1.36762"
                        z3="0.08942"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.23712"
                        y3="1.68479"
                        z3="-0.33666"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.83877"
                        y3="2.53119"
                        z3="0.22865"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.32769"
                        y3="-0.76486"
                        z3="-0.14363"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.6779"
                        y3="-1.1264"
                        z3="0.47239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.69043"
                        y3="1.71481"
                        z3="-0.67225"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.81271"
                        y3="-0.87453"
                        z3="0.04047"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58459"
                        y3="0.24461"
                        z3="1.07374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.04403"
                        y3="0.70034"
                        z3="-1.72143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.59024"
                        y3="0.58127"
                        z3="-0.09917"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.62374"
                        y3="-0.45429"
                        z3="-1.39209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.58508"
                        y3="2.84435"
                        z3="-0.10049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.89303"
                        y3="1.12803"
                        z3="0.24439"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.91927"
                        y3="0.20027"
                        z3="0.52451"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.40202"
                        y3="-1.54129"
                        z3="0.14323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.41269"
                        y3="-3.57506"
                        z3="-0.50624"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.96005"
                        y3="2.76379"
                        z3="-0.97713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.12261"
                        y3="-1.7431"
                        z3="0.25904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46231"
                        y3="0.38288"
                        z3="1.73586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.67539"
                        y3="0.05583"
                        z3="1.67457"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.83364"
                        y3="0.9886"
                        z3="-2.74973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.99177"
                        y3="-1.17218"
                        z3="-2.12823"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.18282"
                        y3="3.84564"
                        z3="-0.19666"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3979"
                        y3="-1.65883"
                        z3="0.99195"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.46466"
                        y3="-3.37197"
                        z3="-1.58403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18002"
                        y3="-2.9483"
                        z3="-0.01489"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.66301"
                        y3="-4.63067"
                        z3="-0.33496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C11H11ClN4O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6612999999998</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/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/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-30353.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=000264887.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000264887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 32 16 16 14 14 14 14 12 12 12 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="30">34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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="30">3 0 0 0 2 2 2 2 0 0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">17 18 19 9 11 10 27 9 13 15 15 16 13 18 17 18 12 20 11 14 21 22 23 14 24 16 25 26 17 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7021 1.7549 1.7991 1.4189 1.4449 1.4398 0.9766 1.4919 1.3995 1.441 1.3335 1.4043 1.3722 1.3562 1.3495 1.3814 1.5017 1.1252 1.5402 1.5048 1.1307 1.1081 1.106 1.3333 1.0885 1.454 1.0921 1.0833 1.4115 1.098 1.1059 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">18 9 10 9 9 13 15 13 17 3 3 3 5 5 12 4 4 4 11 11 14 3 3 3 10 10 22 9 9 14 5 5 7 10 10 12 5 5 6 6 6 13 1 1 8 2 2 7 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">19 11 27 13 15 15 16 18 18 5 12 20 12 20 20 11 14 21 14 21 21 10 22 23 22 23 23 14 24 24 7 16 16 12 25 25 6 26 26 13 17 17 8 16 16 7 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">104.0679 117.7349 110.9702 129.0453 125.2063 105.6277 105.8871 113.778 118.0129 109.3682 113.0157 101.126 111.8986 108.2495 112.5865 111.4143 104.2356 107.6621 114.6539 109.7612 108.7779 114.9816 100.8872 106.8616 111.9756 111.2341 110.3552 120.9864 115.8253 123.1443 130.9118 105.8595 123.2273 122.1127 114.5691 123.3168 112.8254 121.1544 126.0197 109.7828 133.3974 116.8185 118.5253 120.9134 120.5613 119.7957 112.6004 127.5958 111.7239 112.6826 107.8011 107.3654 108.6666 108.4981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">19 19 18 18 18 11 11 11 9 9 9 27 27 27 13 13 13 15 15 15 9 9 15 15 9 9 13 13 16 16 15 15 18 18 13 13 18 18 17 17 3 3 5 5 20 20 4 4 4 14 14 14 21 21 21 4 4 11 11 21 21 9 9 24 24 5 5 7 7 6 6 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">18 18 19 19 19 9 9 9 11 11 11 10 10 10 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 16 16 13 13 18 18 17 17 18 18 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">7 8 28 29 30 5 12 20 10 22 23 11 14 21 3 12 20 3 12 20 7 16 7 16 6 26 6 26 5 26 13 17 5 16 2 8 1 16 2 7 14 24 14 24 14 24 3 22 23 3 22 23 3 22 23 12 25 12 25 12 25 10 25 10 25 6 17 6 17 1 8 1 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">7.948 -173.0102 72.461 -48.519 -168.2125 -78.2906 47.0798 167.6658 -40.9585 -161.6234 83.0092 -55.0025 -179.1801 65.3962 81.0485 -44.9647 -169.6044 -94.3698 139.617 14.9773 2.2382 -177.3166 178.352 -1.2028 177.6872 -2.5493 1.3808 -178.8557 -0.909 179.3413 0.1004 -179.4614 179.5734 -0.9385 179.4319 0.5484 179.7455 -0.2331 -178.9225 0.0281 -22.496 155.1653 101.4973 -80.8414 -136.3108 41.3505 -107.9534 6.4216 130.4226 10.1226 124.4976 -111.5014 132.8906 -112.7344 11.2666 135.1932 -45.2276 13.127 -167.2938 -110.1697 69.4094 -7.0909 173.3672 175.4235 -4.1185 0.7338 -179.623 -178.864 0.7792 -0.5818 179.3962 179.8802 -0.1418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10440 NPrTT= 52433 LenC2= 9257 LenP2D= 29915.</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= 228 RedAO= T EigKep= 1.24D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 14 out of a maximum of 169</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="84">0.00176 0.00282 0.00383 0.00568 0.01020 0.01079 0.01136 0.01436 0.01632 0.01686 0.01712 0.01864 0.01896 0.02101 0.02143 0.02540 0.03890 0.04427 0.04683 0.04885 0.05194 0.05472 0.05958 0.06538 0.06552 0.07767 0.08788 0.09953 0.10413 0.11350 0.11758 0.14090 0.15148 0.15728 0.15903 0.16011 0.16036 0.16088 0.16150 0.18589 0.18732 0.21435 0.21731 0.22457 0.23726 0.24878 0.24956 0.25015 0.25066 0.25389 0.25851 0.26297 0.27738 0.28723 0.30409 0.30581 0.31259 0.31676 0.32186 0.32788 0.32824 0.33143 0.33277 0.33867 0.33952 0.34468 0.34635 0.35035 0.35625 0.37520 0.37724 0.38898 0.39718 0.41191 0.42597 0.44371 0.45983 0.47844 0.51561 0.52096 0.53996 0.55907 0.57461 0.58543</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.16768014D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00100940 0.00000379 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000359 0.00000031 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">3.41769 3.42501 3.55128 2.73955 2.79417 2.79049 1.87493 2.82642 2.64404 2.66698 2.53216 2.65371 2.56602 2.57466 2.52612 2.60022 2.86602 2.09104 2.90981 2.85686 2.10677 2.08378 2.09378 2.55682 2.07167 2.72097 2.06948 2.05754 2.67221 2.07705 2.07827 2.08079 1.75368 1.99585 1.90446 2.25979 2.17420 1.84847 1.81405 1.97391 2.06958 1.95713 1.99246 1.81455 1.95586 1.82341 1.90611 1.99591 1.85296 1.91213 1.93394 1.86754 1.90015 1.96486 1.81502 1.91600 1.94843 1.90121 1.91695 2.14149 2.02006 2.11966 2.25539 1.83468 2.19300 2.13043 2.04416 2.10857 1.99031 2.11767 2.17520 1.93714 2.34449 2.00148 2.06278 2.10057 2.11983 2.09176 1.98306 2.20836 1.91524 1.91871 1.83939 1.92201 1.93626 1.93068 0.00009 -3.13906 0.93366 -1.18272 3.01947 -1.61863 0.62972 2.70482 -1.00470 -3.11669 1.11636 -1.13802 3.00724 0.95805 1.36189 -0.90551 -2.96709 -1.73264 2.28315 0.22156 0.01025 -3.11546 3.11155 -0.01416 3.11947 -0.02288 0.01565 -3.12670 -0.00954 3.13285 -0.00015 -3.12728 3.13817 -0.02230 -3.12171 0.01709 3.13035 -0.00850 3.13644 -0.00251 -0.07726 2.99783 2.17174 -1.03636 -2.09967 0.97542 -1.31241 0.72142 2.84132 0.78083 2.81466 -1.34863 2.85000 -1.39936 0.72054 1.92735 -1.20673 -0.24937 2.89973 -2.29867 0.85043 -0.10409 3.02973 3.10772 -0.04165 0.00934 3.13954 -3.11711 0.01310 -0.00841 3.13038 -3.13514 0.00365</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00000 0.00000 -0.00001 0.00009 0.00003 -0.00008 0.00000 0.00001 0.00007 0.00005 -0.00003 -0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00005 -0.00004 0.00002 0.00007 -0.00004 0.00000 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00011 0.00001 0.00000 0.00018 -0.00015 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00002 -0.00002 0.00009 -0.00006 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00004 0.00004 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00009 -0.00014 0.00007 0.00000 0.00002 -0.00021 -0.00005 0.00002 0.00014 -0.00004 -0.00003 -0.00007 -0.00007 0.00004 -0.00004 -0.00003 0.00004 0.00001 0.00004 0.00011 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00008 -0.00007 0.00022 0.00010 -0.00010 -0.00001 0.00001 0.00005 0.00003 0.00017 -0.00018 -0.00005 0.00018 -0.00002 -0.00012 -0.00003 -0.00001 0.00013 0.00008 0.00001 -0.00019 -0.00002 0.00012 0.00007 0.00003 -0.00011 -0.00008 -0.00012 0.00003 0.00008 0.00010 -0.00007 -0.00003 0.00017 -0.00022 0.00005 0.00003 0.00005 -0.00008 0.00004 -0.00005 0.00001 0.00006 -0.00005 -0.00001 0.00008 -0.00004 -0.00004 -0.00012 0.00011 -0.00004 -0.00006 0.00006 0.00003 0.00007 0.00050 -0.00128 -0.00121 -0.00129 0.00101 0.00126 0.00098 -0.00042 -0.00052 -0.00053 0.00199 0.00192 0.00208 0.00104 0.00098 0.00105 0.00109 0.00104 0.00110 -0.00017 -0.00010 -0.00022 -0.00015 -0.00015 0.00007 -0.00011 0.00011 0.00032 0.00009 -0.00042 -0.00030 0.00026 0.00018 0.00001 -0.00048 -0.00037 0.00037 -0.00024 0.00022 -0.00083 -0.00101 -0.00058 -0.00076 -0.00058 -0.00075 -0.00095 -0.00079 -0.00094 -0.00093 -0.00077 -0.00092 -0.00110 -0.00094 -0.00110 0.00134 0.00156 0.00134 0.00156 0.00139 0.00161 -0.00053 -0.00076 -0.00034 -0.00057 0.00036 0.00027 0.00042 0.00033 0.00003 -0.00073 0.00015 -0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00001 -0.00003 -0.00002 -0.00001 0.00006 -0.00019 0.00001 0.00004 0.00005 0.00005 0.00002 -0.00002 -0.00009 0.00004 0.00002 0.00000 0.00014 -0.00007 0.00004 0.00017 -0.00005 0.00002 0.00003 -0.00006 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00026 0.00001 -0.00005 0.00016 -0.00011 -0.00004 0.00000 0.00006 0.00008 0.00011 0.00003 -0.00008 -0.00009 -0.00009 0.00011 0.00039 -0.00010 -0.00012 -0.00016 -0.00003 0.00002 -0.00001 -0.00016 0.00006 0.00029 -0.00018 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00005 0.00010 0.00003 -0.00012 -0.00002 -0.00001 0.00017 -0.00012 -0.00002 0.00001 -0.00046 -0.00061 0.00069 0.00085 0.00074 -0.00023 -0.00023 -0.00014 -0.00005 -0.00029 -0.00023 0.00557 0.00560 0.00570 -0.00068 -0.00074 -0.00078 -0.00092 -0.00097 -0.00101 -0.00027 -0.00031 -0.00008 -0.00011 0.00021 0.00030 0.00002 0.00011 0.00008 -0.00001 -0.00015 0.00016 -0.00023 -0.00019 0.00005 0.00022 0.00018 -0.00042 0.00024 0.00008 -0.00004 0.00044 0.00006 0.00054 -0.00002 0.00045 0.00047 0.00046 0.00053 0.00048 0.00047 0.00054 0.00040 0.00039 0.00046 -0.00044 -0.00064 -0.00075 -0.00095 -0.00063 -0.00083 0.00057 0.00077 0.00007 0.00027 0.00017 -0.00008 0.00014 -0.00011 -0.00051 0.00010 -0.00019 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00008 -0.00017 0.00005 -0.00001 0.00008 -0.00040 -0.00003 0.00006 0.00019 0.00001 -0.00002 -0.00010 -0.00016 0.00008 -0.00002 -0.00003 0.00017 -0.00006 0.00008 0.00028 0.00002 0.00001 0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00000 -0.00001 0.00034 -0.00006 0.00017 0.00026 -0.00021 -0.00005 0.00000 0.00012 0.00012 0.00028 -0.00015 -0.00013 0.00009 -0.00010 -0.00001 0.00035 -0.00012 0.00001 -0.00008 -0.00002 -0.00016 -0.00002 -0.00004 0.00012 0.00032 -0.00029 -0.00008 -0.00011 0.00006 0.00007 0.00007 -0.00006 -0.00001 0.00020 -0.00023 0.00004 0.00003 0.00000 -0.00004 0.00007 -0.00008 0.00001 0.00006 0.00000 -0.00006 0.00017 -0.00001 -0.00016 -0.00013 0.00011 0.00013 -0.00017 0.00004 0.00004 -0.00038 -0.00010 -0.00059 -0.00036 -0.00054 0.00078 0.00103 0.00084 -0.00046 -0.00082 -0.00076 0.00756 0.00752 0.00778 0.00035 0.00024 0.00027 0.00018 0.00006 0.00009 -0.00044 -0.00041 -0.00030 -0.00026 0.00006 0.00037 -0.00009 0.00022 0.00041 0.00008 -0.00057 -0.00014 0.00003 -0.00001 0.00006 -0.00026 -0.00019 -0.00005 0.00000 0.00030 -0.00087 -0.00057 -0.00052 -0.00022 -0.00060 -0.00030 -0.00048 -0.00033 -0.00042 -0.00045 -0.00030 -0.00038 -0.00070 -0.00055 -0.00064 0.00090 0.00092 0.00059 0.00062 0.00076 0.00079 0.00004 0.00001 -0.00027 -0.00030 0.00053 0.00018 0.00056 0.00022 -0.00048 -0.00063 -0.00003 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">3.41777 3.42484 3.55132 2.73954 2.79425 2.79008 1.87490 2.82648 2.64422 2.66699 2.53214 2.65361 2.56586 2.57474 2.52610 2.60019 2.86619 2.09098 2.90989 2.85713 2.10679 2.08379 2.09379 2.55677 2.07167 2.72097 2.06951 2.05756 2.67223 2.07709 2.07826 2.08078 1.75402 1.99578 1.90463 2.26005 2.17399 1.84842 1.81405 1.97403 2.06969 1.95741 1.99230 1.81441 1.95595 1.82331 1.90610 1.99626 1.85284 1.91214 1.93386 1.86752 1.89999 1.96483 1.81498 1.91612 1.94875 1.90092 1.91687 2.14138 2.02012 2.11973 2.25546 1.83462 2.19298 2.13063 2.04393 2.10860 1.99035 2.11767 2.17517 1.93720 2.34441 2.00149 2.06284 2.10057 2.11977 2.09193 1.98305 2.20820 1.91511 1.91882 1.83952 1.92184 1.93630 1.93072 -0.00029 -3.13916 0.93306 -1.18307 3.01892 -1.61785 0.63075 2.70566 -1.00517 -3.11751 1.11560 -1.13046 3.01476 0.96583 1.36224 -0.90527 -2.96682 -1.73247 2.28321 0.22166 0.00980 -3.11586 3.11125 -0.01441 3.11953 -0.02251 0.01555 -3.12648 -0.00913 3.13292 -0.00072 -3.12741 3.13820 -0.02231 -3.12165 0.01683 3.13016 -0.00855 3.13644 -0.00221 -0.07813 2.99726 2.17122 -1.03658 -2.10028 0.97511 -1.31289 0.72109 2.84091 0.78038 2.81436 -1.34901 2.84929 -1.39991 0.71990 1.92825 -1.20581 -0.24877 2.90035 -2.29791 0.85121 -0.10405 3.02974 3.10745 -0.04195 0.00986 3.13973 -3.11655 0.01332 -0.00889 3.12976 -3.13518 0.00347</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">0.000181 0.000032 0.007718 0.001009</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">-5.991438e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">17 18 19 9 11 10 27 9 13 15 15 16 13 18 17 18 12 20 11 14 21 22 23 14 24 16 25 26 17 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8086 1.8124 1.8793 1.4497 1.4786 1.4767 0.9922 1.4957 1.3992 1.4113 1.34 1.4043 1.3579 1.3625 1.3368 1.376 1.5166 1.1065 1.5398 1.5118 1.1149 1.1027 1.108 1.353 1.0963 1.4399 1.0951 1.0888 1.4141 1.0991 1.0998 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">18 9 10 9 9 13 15 13 17 3 3 3 5 5 12 4 4 4 11 11 14 3 3 3 10 10 22 9 9 14 5 5 7 10 10 12 5 5 6 6 6 13 1 1 8 2 2 7 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 3 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">19 11 27 13 15 15 16 18 18 5 12 20 12 20 20 11 14 21 14 21 21 10 22 23 22 23 23 14 24 24 7 16 16 12 25 25 6 26 26 13 17 17 8 16 16 7 8 8 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">100.4786 114.3536 109.1178 129.4763 124.5723 105.9095 103.9372 113.0968 118.5782 112.1352 114.1593 103.9659 112.0623 104.4738 109.2121 114.3571 106.1669 109.5571 110.8065 107.0021 108.8706 112.5781 103.9931 109.7786 111.6366 108.9312 109.8332 122.6986 115.7411 121.4477 129.2244 105.1195 125.6494 122.0646 117.1219 120.812 114.0366 121.3335 124.6299 110.9897 134.3293 114.6766 118.1886 120.354 121.4572 119.849 113.6209 126.53 109.7354 109.9339 105.3892 110.1232 110.9395 110.6197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">19 19 18 18 18 11 11 11 9 9 9 27 27 27 13 13 13 15 15 15 9 9 15 15 9 9 13 13 16 16 15 15 18 18 13 13 18 18 17 17 3 3 5 5 20 20 4 4 4 14 14 14 21 21 21 4 4 11 11 21 21 9 9 24 24 5 5 7 7 6 6 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">18 18 19 19 19 9 9 9 11 11 11 10 10 10 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 16 16 13 13 18 18 17 17 18 18 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 28 29 30 5 12 20 10 22 23 11 14 21 3 12 20 3 12 20 7 16 7 16 6 26 6 26 5 26 13 17 5 16 2 8 1 16 2 7 14 24 14 24 14 24 3 22 23 3 22 23 3 22 23 12 25 12 25 12 25 10 25 10 25 6 17 6 17 1 8 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">0.0051 -179.8546 53.4946 -67.7646 173.0026 -92.7407 36.0804 154.9748 -57.5653 -178.5733 63.9626 -65.2037 172.3021 54.8924 78.0304 -51.8816 -170.0017 -99.2732 130.8148 12.6947 0.5871 -178.5026 178.2786 -0.811 178.7326 -1.3108 0.8966 -179.1469 -0.5463 179.4988 -0.0085 -179.1799 179.8037 -1.2778 -178.8611 0.979 179.3558 -0.4873 179.7047 -0.1438 -4.4265 171.7633 124.4314 -59.3788 -120.3025 55.8873 -75.1954 41.3345 162.7959 44.738 161.2679 -77.2707 163.2928 -80.1772 41.2841 110.4292 -69.1408 -14.2876 166.1424 -131.7042 48.7258 -5.9639 173.5905 178.0595 -2.3862 0.535 179.8827 -178.5972 0.7505 -0.482 179.3578 -179.6306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.485173"
                                 y3="0.726022"
                                 z3="0.935219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.239178"
                                 y3="-3.288584"
                                 z3="0.146477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.451056"
                                 y3="1.571246"
                                 z3="0.516971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.164545"
                                 y3="-1.367624"
                                 z3="0.089424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.237119"
                                 y3="1.684793"
                                 z3="-0.336656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.838773"
                                 y3="2.531194"
                                 z3="0.228646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.327688"
                                 y3="-0.764861"
                                 z3="-0.143628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.677895"
                                 y3="-1.126399"
                                 z3="0.472385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.690427"
                                 y3="1.714814"
                                 z3="-0.672246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.812709"
                                 y3="-0.874529"
                                 z3="0.040474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.584589"
                                 y3="0.244608"
                                 z3="1.073741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.044033"
                                 y3="0.700335"
                                 z3="-1.721433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.590241"
                                 y3="0.581274"
                                 z3="-0.099173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.623735"
                                 y3="-0.454289"
                                 z3="-1.392089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.585077"
                                 y3="2.844352"
                                 z3="-0.100494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.893025"
                                 y3="1.128025"
                                 z3="0.244391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.919274"
                                 y3="0.200273"
                                 z3="0.524511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.40202"
                                 y3="-1.541288"
                                 z3="0.143229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.412693"
                                 y3="-3.575056"
                                 z3="-0.506243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.960054"
                                 y3="2.763791"
                                 z3="-0.977126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.122605"
                                 y3="-1.7431"
                                 z3="0.259043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.462312"
                                 y3="0.38288"
                                 z3="1.73586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.675388"
                                 y3="0.055834"
                                 z3="1.674569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.833635"
                                 y3="0.988601"
                                 z3="-2.749733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.991765"
                                 y3="-1.172176"
                                 z3="-2.128229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.182817"
                                 y3="3.845643"
                                 z3="-0.196661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.397903"
                                 y3="-1.658832"
                                 z3="0.991947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.464661"
                                 y3="-3.371973"
                                 z3="-1.584031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.180022"
                                 y3="-2.948301"
                                 z3="-0.014887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.663008"
                                 y3="-4.630672"
                                 z3="-0.334961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6612999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4529317 0.2536749 0.1756700</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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                        <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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</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">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.7436 7.5812 9.1625 4.2681 -7.4721 -4.7810</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-77.4213 50.0818 -18.4788 -75.7227 10.7537 23.6904 -47.6670 16.8862 -24.7675 17.7741</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4741.9459 -2503.5238 -490.1364 -22.1264 -472.8077 -72.6213 -36.7084 -282.0359 -17.3135 -1314.0223 -770.4269 -544.0875 -63.1521 -106.5182 -7.6122</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="4.787312"
                                 y3="1.010583"
                                 z3="0.591874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.645084"
                                 y3="-3.293662"
                                 z3="0.073533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.354261"
                                 y3="1.272442"
                                 z3="0.781741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.846876"
                                 y3="-0.476996"
                                 z3="-0.135238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.159109"
                                 y3="1.615532"
                                 z3="-0.236251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.886741"
                                 y3="2.627275"
                                 z3="0.108299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.560358"
                                 y3="-0.764774"
                                 z3="-0.091895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.967298"
                                 y3="-0.973652"
                                 z3="0.288116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.638101"
                                 y3="1.547422"
                                 z3="-0.448365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.41115"
                                 y3="-0.821663"
                                 z3="-0.114529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.616085"
                                 y3="-0.161946"
                                 z3="1.027244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.006927"
                                 y3="0.631328"
                                 z3="-1.599411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.765894"
                                 y3="0.577408"
                                 z3="-0.080274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.859906"
                                 y3="-0.40973"
                                 z3="-1.460609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.576192"
                                 y3="2.812495"
                                 z3="-0.100638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.032481"
                                 y3="1.230678"
                                 z3="0.125252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.12593"
                                 y3="0.353472"
                                 z3="0.310941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.704467"
                                 y3="-1.48226"
                                 z3="0.088386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.18995"
                                 y3="-3.573069"
                                 z3="-0.220038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.929349"
                                 y3="2.584664"
                                 z3="-0.70079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.29368"
                                 y3="-1.924265"
                                 z3="0.00112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.180728"
                                 y3="-0.171635"
                                 z3="1.974347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.656939"
                                 y3="-0.701491"
                                 z3="1.155875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.588757"
                                 y3="0.901832"
                                 z3="-2.576035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.185975"
                                 y3="-0.987749"
                                 z3="-2.331738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.091445"
                                 y3="3.785255"
                                 z3="-0.165855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.280326"
                                 y3="-0.841424"
                                 z3="0.679451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.512007"
                                 y3="-3.017193"
                                 z3="-1.111869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.764462"
                                 y3="-3.24474"
                                 z3="0.658388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.299713"
                                 y3="-4.658139"
                                 z3="-0.371738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6612999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.354326 0.000000 7.148894 6.111106 0.000000 9.775437 7.079741 3.180332 0.000000 5.051618 5.239395 2.443912 5.134591 0.000000 3.355720 5.925968 4.502798 7.418719 2.308212 0.000000 4.635361 2.756677 3.661761 5.415060 2.490849 3.647652 0.000000 2.709596 2.678944 5.797205 7.841378 4.093074 3.763856 2.445689 0.000000 6.531174 5.872629 1.449710 3.806908 1.495677 3.728333 3.210382 5.301690 0.000000 8.430357 5.631309 2.511094 1.476663 4.065772 6.325541 3.971980 6.392951 2.977871 0.000000 7.508306 5.373524 1.478612 2.535162 3.285205 5.375839 3.421354 5.690284 2.460856 1.539806 0.000000 7.148934 5.616179 2.490291 3.381936 2.498258 4.696885 3.288261 5.557124 1.516631 2.507568 2.810635 0.000000 4.100150 3.972633 3.310817 5.711215 1.399164 2.343888 1.357879 2.718028 2.618322 4.405255 3.634697 3.162154 0.000000 8.044248 5.564673 2.848422 2.389389 3.590966 5.849404 3.701033 6.110020 2.519502 1.511783 2.512022 1.353011 4.003273 0.000000 4.632494 6.201453 3.426063 6.342839 1.411304 1.339962 3.577315 4.494822 2.573795 5.395016 4.506667 3.698150 2.243215 4.902961 0.000000 2.802726 4.541190 4.435789 7.092923 2.254299 1.404283 2.489203 2.399891 3.728611 5.822604 4.935803 4.432889 1.439877 5.398272 2.161932 0.000000 1.808566 3.943457 5.576616 8.028349 3.561418 2.597467 2.827527 1.336766 4.969714 6.655478 5.809430 5.483874 2.402700 6.288967 3.566140 1.414073 0.000000 3.996461 1.812435 4.954028 6.631791 3.629686 4.113624 1.362451 1.375978 4.543109 5.162083 4.614309 4.592424 2.269714 4.937936 4.444509 2.732945 2.332381 0.000000 6.814852 1.879255 5.400627 5.592836 5.188718 6.547115 2.909622 4.121093 5.326228 4.237628 4.367791 4.783411 4.261412 4.321388 6.432469 5.304188 5.166694 2.838208 0.000000 7.018707 6.923211 2.024939 4.266799 2.070933 3.901151 4.217598 6.133245 1.106532 3.760652 3.316862 2.151525 3.417375 3.226400 2.586469 4.267519 5.617621 5.510652 6.416721 0.000000 8.617701 5.125610 3.422107 2.127345 4.734136 6.896721 4.025752 6.339233 3.872414 1.114856 2.148915 3.278488 4.769186 2.149099 6.117447 6.191694 6.818759 5.018412 3.521449 4.762827 0.000000 8.173037 6.053809 2.047124 2.705484 4.148601 6.082373 4.314730 6.425327 3.347295 2.199781 1.102688 3.846336 4.512024 3.458112 5.227336 5.706416 6.543439 5.398122 5.032875 4.039739 2.641609 0.000000 6.691612 4.335223 2.126651 3.448633 3.090324 4.973506 2.545062 4.712816 2.762526 2.169246 1.107979 3.080665 3.005623 2.894519 4.348999 4.290371 4.970180 3.612227 3.505874 3.784208 2.346819 1.809027 0.000000 7.120515 5.922846 3.463814 4.298139 2.833346 4.718250 3.683372 5.698985 2.224006 3.514337 3.894951 1.096282 3.446513 2.140138 3.803318 4.529730 5.555502 4.860901 5.247106 2.542532 4.187519 4.938895 4.062320 0.000000 8.724343 5.868704 3.936237 2.800727 4.508887 6.689890 4.370541 6.687795 3.517116 2.234794 3.505636 2.132573 4.809998 1.095123 5.794270 6.179847 6.973003 5.478866 4.485456 4.123256 2.516126 4.382744 3.818814 2.486223 0.000000 5.506735 7.251356 3.632305 6.523399 2.185276 2.153872 4.574726 5.578872 2.842365 5.787444 4.933011 4.050371 3.279099 5.290062 1.088804 3.221526 4.605711 5.514816 7.363902 2.410639 6.639697 5.562783 4.993466 4.116573 6.181756 0.000000 10.236940 7.371696 3.611197 0.992172 5.753434 7.982789 5.891896 8.257961 4.499373 2.030915 2.771431 4.251746 6.256760 3.259547 6.946831 7.620885 8.498748 7.038989 5.846614 4.987203 2.362084 2.556107 3.657253 5.221572 3.670828 7.139791 0.000000 6.870844 2.476823 5.037918 5.118349 4.727936 6.253224 2.695125 4.271016 4.748056 3.770950 4.141905 3.972932 3.952009 3.526062 6.015981 5.103851 5.159492 2.951167 1.099127 5.792982 3.189191 4.974334 3.437441 4.319945 3.571670 6.894374 5.538923 0.000000 6.995313 2.479991 4.790366 4.995633 4.978863 6.466222 2.910035 4.384173 4.995295 3.670648 3.614994 4.654597 4.182874 4.113188 6.250086 5.304384 5.310650 3.086559 1.099771 6.098055 2.927900 4.124811 2.740825 5.323064 4.460783 7.129711 5.115604 1.802587 0.000000 7.677291 2.417085 6.381495 6.181794 6.276709 7.621566 3.997040 4.968321 6.348712 4.946286 5.247712 5.692119 5.350834 5.078308 7.526692 6.353291 6.108791 3.783472 1.101108 7.431163 4.071478 5.825212 4.453171 6.118320 5.063978 8.454957 6.362297 1.812613 1.809655 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4706894 0.2195296 0.1593493</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= 220 220 220 220 220 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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= 10440 NPrTT= 52433 LenC2= 9154 LenP2D= 29368.</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= 228 RedAO= T EigKep= 1.26D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30.</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">-1651.81362166516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1651.79057492680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023046738359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.04286266463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252287737822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.03388542358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008977241047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.08607431765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052188894070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09381040538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007736087730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09420837253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397967155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09430381927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095446732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09430921579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005396527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425269099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056524800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425263061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425299005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425322169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425324315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425324489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425324513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425324510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.09425324508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1652.09425325</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">1.646877465548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.329251379690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.311491021674e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   939524096 MDV=   598572128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572128 LenY=   598519703</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84623492e+00 -1.55665204e-01 -3.65568425e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">17 16 8 8 7 7 7 7 6 6 6 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">0.042849587 0.014130613 0.011346325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024534655 -0.025439293 0.011058473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016127547 0.018141887 0.005667159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023644007 -0.005834043 -0.010507705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015013427 0.011812729 -0.001424155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006168870 0.004529175 0.002308623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005254077 0.014922921 -0.002064623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002698941 0.003511058 -0.000944888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004828711 0.011743040 0.000762405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004216977 -0.009189898 0.001944428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006635226 -0.001290762 0.010162503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006847515 0.015980807 -0.010291258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013839057 -0.009102177 0.002153776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003482326 -0.014216620 0.007530466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005914474 -0.021330261 -0.002876257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019269579 0.006338188 -0.005617982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039617175 -0.017520916 -0.009808345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387615 0.020361102 0.001068794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028221714 -0.000946870 -0.010102264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009622644 -0.011754576 -0.003204881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004192415 0.016963698 -0.001164037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855933 -0.007911365 0.000141346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000872108 -0.004825725 0.002241728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042216 -0.000143057 -0.005015290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001223273 -0.001025380 -0.002348656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012937 0.003313664 -0.000362947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002402871 -0.004860903 0.010781107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687068 0.001183523 -0.002494571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006905001 -0.005109914 -0.000373694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136827 -0.002430645 0.001434420</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042849587</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011611281</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">-1652.11892913652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895617089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027034373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895598643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895647227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895649066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895650436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895650493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895650495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895650500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1652.11895650</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.646277394875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.247717332148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.271096266076e+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=346956349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177298 IEndB=      177298 NGot=   939524096 MDV=   598572128</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572128 LenY=   598519703</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=  26106 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="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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 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 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="228">-100.711985 -88.112168 -18.795306 -18.778207 -14.089121 -14.037439 -14.032262 -14.024868 -10.030333 -10.022197 -10.017447 -10.008183 -9.992165 -9.981727 -9.967383 -9.964961 -9.939003 -9.935011 -9.934558 -9.190788 -7.713196 -7.016765 -7.003380 -7.001748 -5.736543 -5.730907 -5.722750 -0.990628 -0.967666 -0.943877 -0.935338 -0.868559 -0.839128 -0.786227 -0.755611 -0.751703 -0.724552 -0.708653 -0.647599 -0.638162 -0.620221 -0.607848 -0.575817 -0.562151 -0.539604 -0.504016 -0.498743 -0.480577 -0.474706 -0.458477 -0.453298 -0.436362 -0.430801 -0.426475 -0.415141 -0.404028 -0.399137 -0.392021 -0.381163 -0.377030 -0.369439 -0.353448 -0.343955 -0.314276 -0.303895 -0.300303 -0.289639 -0.285888 -0.274290 -0.272093 -0.264062 -0.256185 -0.251421 -0.248310 -0.233263 -0.226625 -0.211138 -0.096974 -0.068543 -0.066218 -0.032733 -0.023016 -0.013189 0.022422 0.030500 0.038872 0.066627 0.069378 0.077832 0.086979 0.094312 0.097671 0.102696 0.115647 0.118797 0.124124 0.136489 0.138505 0.146038 0.151710 0.154348 0.163127 0.172027 0.183910 0.202201 0.206104 0.211476 0.227594 0.232720 0.232922 0.245305 0.247318 0.263188 0.269295 0.270821 0.275079 0.288969 0.292695 0.299472 0.309005 0.320218 0.324825 0.332554 0.333565 0.341232 0.347651 0.361889 0.364772 0.373348 0.379485 0.380035 0.395937 0.406891 0.409608 0.418401 0.429576 0.438578 0.446823 0.462890 0.475044 0.489236 0.501970 0.505582 0.519139 0.543745 0.547099 0.556195 0.564933 0.587024 0.603556 0.609335 0.617738 0.623191 0.639603 0.646016 0.658349 0.685976 0.693887 0.699548 0.710001 0.722715 0.736358 0.738002 0.761487 0.781238 0.798809 0.819396 0.826831 0.852729 0.862515 0.878147 0.882802 0.896679 0.922364 0.941409 0.945438 0.969324 0.990698 0.997895 0.999346 1.022123 1.059061 1.074716 1.082920 1.118636 1.122420 1.136690 1.144705 1.162164 1.176580 1.195864 1.206722 1.228482 1.343535 1.367022 1.396020 1.431777 1.467963 1.536466 1.616312 1.768375 5.102794 5.113896 5.187847 5.870629 5.894651 5.905412 7.415418 8.840231 22.330171 22.365487 22.420541 22.474448 22.512100 22.526974 22.537321 22.548408 22.593084 22.673494 22.685945 31.474854 31.491422 31.515103 31.544305 41.472325 41.525179 191.671581 217.744730</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">137.016813 121.096038 29.116995 29.118564 22.043935 22.045011 22.045023 22.046783 15.960159 15.956075 15.956598 15.952947 15.954705 15.959777 15.951614 15.957356 15.954847 15.955667 15.956174 21.398403 18.392705 20.478878 20.497147 20.498967 17.452632 17.461404 17.472830 1.995537 2.165463 2.516973 1.921442 2.094213 2.146199 2.490174 1.791452 2.093078 1.758574 1.948787 1.749579 1.726716 1.709141 1.687868 2.061258 1.786787 1.565875 1.574609 1.571040 1.663708 1.319168 1.486063 1.415740 1.373455 1.496849 1.449076 1.542179 1.767814 1.077003 1.264015 1.339431 1.467310 1.564242 1.605003 1.469307 1.894499 2.115510 1.980935 2.001887 1.844460 2.405238 1.786773 1.596691 1.988994 1.906641 2.136167 2.187747 2.081232 1.858748 1.872361 1.943475 1.537390 2.006282 2.905394 1.937489 2.540806 1.969134 1.527078 1.803863 1.882651 1.423758 1.505508 1.992865 1.618302 1.912616 1.413466 1.700100 1.597322 1.765444 1.740355 1.760173 1.361643 1.355326 1.617659 1.466408 1.739757 2.011871 1.811578 1.556549 1.450507 1.401948 1.445482 1.745780 1.680448 1.536874 1.678688 1.495026 1.783619 1.653052 1.673446 1.877314 1.974467 1.998314 1.944891 1.900085 1.957657 1.583930 1.984013 1.694374 1.606047 1.648271 1.855544 2.548133 1.872822 2.239111 2.303517 2.044619 1.778362 2.505710 2.107791 2.780506 1.976022 2.530704 2.143761 2.759085 2.951273 2.188173 3.007228 2.374357 2.376879 2.465072 2.654692 2.375493 2.283304 2.637419 2.425786 2.436668 2.480621 2.692731 2.196182 2.530373 2.938345 2.598636 2.430214 2.430352 2.641080 2.653511 2.618247 2.737248 2.754169 2.795936 2.796373 2.752635 2.775705 2.859156 2.888025 2.737065 2.860221 2.861817 2.609416 2.851346 2.921346 2.767913 2.876838 2.749346 2.705823 3.176205 2.925400 2.821627 2.736575 3.304839 2.898688 2.874088 2.820173 2.847649 3.171309 3.113294 4.108332 4.044588 3.874052 4.232862 4.749210 5.238491 13.840143 13.880229 13.885481 16.516625 16.513848 16.580127 29.775889 34.873625 57.404671 57.406778 57.401887 57.399141 57.390598 57.408422 57.392887 57.400676 57.387364 57.391573 57.396038 80.072187 80.071875 80.068648 80.068987 105.851871 105.843408 495.244928 561.968463</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.646277394875D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3973.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 20:39:03 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S O O N N N N C C C 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="30">0.096844 0.360684 -0.197343 -0.446493 -0.196219 -0.026108 0.038130 0.098069 -0.163726 -0.102646 -0.376103 -0.185895 0.226686 -0.140110 -0.204155 0.060669 -0.333427 -0.461170 -0.877000 0.236346 0.202882 0.236680 0.222278 0.249117 0.256278 0.273679 0.338868 0.279154 0.272200 0.261834</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.03744 -14.03226 -14.02487 -10.03033 -10.02220 -10.01745 -10.00818 -9.99217 -9.98173 -9.96738 -9.96496 -9.93900 -9.93501 -9.93456 -9.19079 -7.71320 -7.01676 -7.00338 -7.00175 -5.73654 -5.73091 -5.72275 -0.99063 -0.96767 -0.94388 -0.93534 -0.86856 -0.83913 -0.78623 -0.75561 -0.75170 -0.72455 -0.70865 -0.64760 -0.63816 -0.62022 -0.60785 -0.57582 -0.56215 -0.53960 -0.50402 -0.49874 -0.48058 -0.47471 -0.45848 -0.45330 -0.43636 -0.43080 -0.42647 -0.41514 -0.40403 -0.39914 -0.39202 -0.38116 -0.37703 -0.36944 -0.35345 -0.34396 -0.31428 -0.30390 -0.30030 -0.28964 -0.28589 -0.27429 -0.27209 -0.26406 -0.25619 -0.25142 -0.24831 -0.23326 -0.22663 -0.21114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.09697 -0.06854 -0.06622 -0.03273 -0.02302 -0.01319 0.02242 0.03050 0.03887 0.06663 0.06938 0.07783 0.08698 0.09431 0.09767 0.10270 0.11565 0.11880 0.12412 0.13649 0.13850 0.14604 0.15171 0.15435 0.16313 0.17203 0.18391 0.20220 0.20610 0.21148 0.22759 0.23272 0.23292 0.24531 0.24732 0.26319 0.26929 0.27082 0.27508 0.28897 0.29269 0.29947 0.30901 0.32022 0.32483 0.33255 0.33356 0.34123 0.34765 0.36189 0.36477 0.37335 0.37949 0.38004 0.39594 0.40689 0.40961 0.41840 0.42958 0.43858 0.44682 0.46289 0.47504 0.48924 0.50197 0.50558 0.51914 0.54374 0.54710 0.55619 0.56493 0.58702 0.60356 0.60933 0.61774 0.62319 0.63960 0.64602 0.65835 0.68598 0.69389 0.69955 0.71000 0.72272 0.73636 0.73800 0.76149 0.78124 0.79881 0.81940 0.82683 0.85273 0.86251 0.87815 0.88280 0.89668 0.92236 0.94141 0.94544 0.96932 0.99070 0.99790 0.99935 1.02212 1.05906 1.07472 1.08292 1.11864 1.12242 1.13669 1.14470 1.16216 1.17658 1.19586 1.20672 1.22848 1.34354 1.36702 1.39602 1.43178 1.46796 1.53647 1.61631 1.76838 5.10279 5.11390 5.18785 5.87063 5.89465 5.90541 7.41542 8.84023 22.33017 22.36549 22.42054 22.47445 22.51210 22.52697 22.53732 22.54841 22.59308 22.67349 22.68594 31.47485 31.49142 31.51510 31.54430 41.47232 41.52518 191.67158 217.74473</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
                               size="228">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">0.74386 1.22398 0.97515 1.00942 1.09945 0.90649 1.78470 1.80129 1.80095 0.22866 0.22703 0.22770 0.69400 0.90903 0.89743 0.60345 0.89981 0.93960 0.74108 1.22728 0.97853 1.00696 1.09570 0.83020 1.79353 1.79109 1.80989 0.21123 0.21188 0.20926 0.64290 0.60677 0.84375 0.41577 0.38327 0.90231 1.13241 0.85932 0.95024 0.90225 1.26006 1.04675 1.10290 0.40454 0.25420 0.30849 1.13240 0.85941 0.94943 0.92197 0.98450 1.29304 1.14633 0.27268 0.49153 0.38243 1.15927 0.83087 0.83256 0.72229 0.98052 0.97365 1.11798 0.09439 0.05764 0.41932 1.15987 0.83019 0.89565 0.77662 1.02301 0.99507 0.87447 0.06589 0.12366 0.27751 1.15966 0.83034 0.87763 0.73997 1.10258 0.94629 0.90539 0.17860 -0.08371 0.29978 1.15966 0.83042 0.88083 0.71840 1.05278 1.01238 0.89064 0.08812 -0.03574 0.27823 1.17446 0.81402 0.75122 0.60727 0.74235 0.98566 0.80557 0.05803 0.13895 0.03808 1.17443 0.81412 0.74365 0.58667 0.72349 0.93104 0.90288 0.02424 0.13837 0.07782 1.17440 0.81408 0.74477 0.63718 0.95631 0.71438 0.92200 0.19457 0.07017 0.14379 1.17440 0.81412 0.75493 0.48425 0.84563 0.85696 0.89897 0.14715 0.07632 0.12354 1.17428 0.81401 0.77066 0.24140 0.88224 0.87725 0.83280 0.05528 -0.06259 0.19667 1.17444 0.81413 0.76004 0.48554 0.82123 0.86169 0.90323 0.12575 0.13591 0.06135 1.17443 0.81412 0.78318 0.43199 0.86402 0.89276 0.80584 0.10812 0.12612 0.20978 1.17424 0.81399 0.75595 0.35210 0.90654 0.86393 0.86004 -0.08798 0.05582 0.22172 1.17444 0.81401 0.75077 0.68320 0.83132 0.90215 0.79636 0.04042 0.11404 0.21583 1.17441 0.81422 0.76848 0.56008 0.85421 0.88936 0.80443 0.27937 0.04441 0.24451 1.17428 0.81432 0.72597 0.81885 0.78744 0.95070 0.95615 0.13778 0.21327 0.25398 0.51268 0.25234 0.51218 0.29564 0.51417 0.25273 0.50963 0.25555 0.51195 0.24321 0.51321 0.24405 0.51044 0.21630 0.48943 0.16999 0.50463 0.21189 0.50753 0.23194 0.50556 0.24299</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S O O N N N N C C C 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="30">0.027993 0.298577 -0.221149 -0.433725 -0.188468 -0.021944 0.043465 0.124285 -0.115601 -0.116695 -0.371661 -0.176267 0.218004 -0.143295 -0.210354 0.083650 -0.322542 -0.433497 -0.832729 0.234980 0.192184 0.233097 0.234819 0.244832 0.242742 0.273260 0.340582 0.283478 0.260530 0.251446</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">-2.33629188e+00 -7.30454239e-01 -3.40476865e-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">-5.9383 -1.8566 -0.8654</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2816</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.4358 -119.1493 -120.4647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0993 -7.2990 -4.6084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0859 9.2006 7.8852 8.0993 -7.2990 -4.6084</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.0847 24.7988 -1.7066 -93.7826 -24.9228 38.4735 -52.6802 11.1616 -13.1360 12.2242</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5584.2986 -2442.2474 -416.1483 108.2525 -494.2187 -109.0566 -20.8376 -216.4236 -15.7617 -1425.9172 -923.7165 -532.6959 -43.4547 -69.7569 -5.8027</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">-1652.1189565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.501E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.7E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.7029256,6.8404472,5.8624784,6.0216306,-5.4266044,-3.4262677</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11Cl1N4O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3362919 -0.7304542 -0.3404769</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="4.78731248"
                        y3="1.01058312"
                        z3="0.59187433">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005612 -0.000002230 -0.000005656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008935 0.000036837 -0.000003431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000094315 0.000051950 0.000051011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000063604 -0.000088872 -0.000051701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066242 -0.000114371 -0.000061283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000450 -0.000014522 0.000028522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027487 0.000112237 0.000019145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034623 -0.000012795 0.000008181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000080627 0.000091729 -0.000030152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000153044 -0.000046126 0.000090116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006583 -0.000010041 0.000039486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054754 -0.000053495 -0.000051111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000060015 -0.000063660 0.000054747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000094102 0.000101302 -0.000007282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036961 0.000055134 0.000010515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000057762 -0.000010015 -0.000074712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000041441 0.000035017 -0.000022761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012177 -0.000056154 -0.000035478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036751 -0.000060961 0.000026891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020985 -0.000023493 0.000043069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002694 0.000038132 -0.000020121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000022491 0.000020175 0.000010737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001749 -0.000041098 -0.000018554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021773 -0.000002109 -0.000006760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001038 -0.000018165 -0.000002659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015124 -0.000001228 -0.000004391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012242 0.000053044 0.000038626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011761 0.000018683 -0.000006750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002973 0.000003705 -0.000013780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011647 0.000001392 -0.000004462</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.64508351"
                        y3="-3.29366161"
                        z3="0.07353318"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.35426083"
                        y3="1.27244194"
                        z3="0.78174085"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.84687571"
                        y3="-0.47699574"
                        z3="-0.13523767"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.15910928"
                        y3="1.6155319"
                        z3="-0.23625066"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.88674062"
                        y3="2.62727495"
                        z3="0.10829939"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.56035833"
                        y3="-0.76477439"
                        z3="-0.09189469"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.96729779"
                        y3="-0.9736517"
                        z3="0.28811576"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63810131"
                        y3="1.5474224"
                        z3="-0.4483646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41114998"
                        y3="-0.82166345"
                        z3="-0.11452938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61608477"
                        y3="-0.16194595"
                        z3="1.02724356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.00692728"
                        y3="0.63132777"
                        z3="-1.59941054"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7658942"
                        y3="0.57740848"
                        z3="-0.08027446"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85990602"
                        y3="-0.40972954"
                        z3="-1.46060861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.57619198"
                        y3="2.81249533"
                        z3="-0.10063782"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.03248109"
                        y3="1.23067832"
                        z3="0.12525198"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12593013"
                        y3="0.35347231"
                        z3="0.31094107"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.7044672"
                        y3="-1.48226013"
                        z3="0.08838636"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.18995019"
                        y3="-3.57306884"
                        z3="-0.22003802"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.92934874"
                        y3="2.58466409"
                        z3="-0.70079034"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.29368016"
                        y3="-1.92426505"
                        z3="0.00111998"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.18072787"
                        y3="-0.1716346"
                        z3="1.97434738"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.65693854"
                        y3="-0.701491"
                        z3="1.155875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58875687"
                        y3="0.90183193"
                        z3="-2.57603503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.18597512"
                        y3="-0.98774943"
                        z3="-2.33173797"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.09144461"
                        y3="3.78525529"
                        z3="-0.16585462"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.28032583"
                        y3="-0.84142366"
                        z3="0.67945134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51200667"
                        y3="-3.01719252"
                        z3="-1.11186863"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76446185"
                        y3="-3.24474"
                        z3="0.65838827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29971293"
                        y3="-4.65813922"
                        z3="-0.37173841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6612999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11ClN4O2S)]</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="4.78731"
                        y3="1.01058"
                        z3="0.59187"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.64508"
                        y3="-3.29366"
                        z3="0.07353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.35426"
                        y3="1.27244"
                        z3="0.78174"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.84688"
                        y3="-0.4770"
                        z3="-0.13524"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.15911"
                        y3="1.61553"
                        z3="-0.23625"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.88674"
                        y3="2.62728"
                        z3="0.1083"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.56036"
                        y3="-0.76477"
                        z3="-0.0919"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.9673"
                        y3="-0.97365"
                        z3="0.28812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6381"
                        y3="1.54742"
                        z3="-0.44837"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41115"
                        y3="-0.82166"
                        z3="-0.11453"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.61608"
                        y3="-0.16195"
                        z3="1.02724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.00693"
                        y3="0.63133"
                        z3="-1.59941"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.76589"
                        y3="0.57741"
                        z3="-0.08027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85991"
                        y3="-0.40973"
                        z3="-1.46061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.57619"
                        y3="2.8125"
                        z3="-0.10064"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.03248"
                        y3="1.23068"
                        z3="0.12525"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.12593"
                        y3="0.35347"
                        z3="0.31094"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.70447"
                        y3="-1.48226"
                        z3="0.08839"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.18995"
                        y3="-3.57307"
                        z3="-0.22004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.92935"
                        y3="2.58466"
                        z3="-0.70079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.29368"
                        y3="-1.92427"
                        z3="0.00112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.18073"
                        y3="-0.17164"
                        z3="1.97435"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.65694"
                        y3="-0.70149"
                        z3="1.15587"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58876"
                        y3="0.90183"
                        z3="-2.57604"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.18598"
                        y3="-0.98775"
                        z3="-2.33174"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.09145"
                        y3="3.78526"
                        z3="-0.16586"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.28033"
                        y3="-0.84142"
                        z3="0.67945"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.51201"
                        y3="-3.01719"
                        z3="-1.11187"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76446"
                        y3="-3.24474"
                        z3="0.65839"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.29971"
                        y3="-4.65814"
                        z3="-0.37174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C11H11ClN4O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6612999999998</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/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/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-31120.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=000264887-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">35 32 16 16 14 14 14 14 12 12 12 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="30">34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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="30">3 0 0 0 2 2 2 2 0 0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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">0.000228 0.000068 0.054302 0.012026</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.925724e-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">1678.2246833913</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <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="4.787312"
                                 y3="1.010583"
                                 z3="0.591874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.645084"
                                 y3="-3.293662"
                                 z3="0.073533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.354261"
                                 y3="1.272442"
                                 z3="0.781741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.846876"
                                 y3="-0.476996"
                                 z3="-0.135238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.159109"
                                 y3="1.615532"
                                 z3="-0.236251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.886741"
                                 y3="2.627275"
                                 z3="0.108299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.560358"
                                 y3="-0.764774"
                                 z3="-0.091895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.967298"
                                 y3="-0.973652"
                                 z3="0.288116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.638101"
                                 y3="1.547422"
                                 z3="-0.448365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.41115"
                                 y3="-0.821663"
                                 z3="-0.114529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.616085"
                                 y3="-0.161946"
                                 z3="1.027244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.006927"
                                 y3="0.631328"
                                 z3="-1.599411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.765894"
                                 y3="0.577408"
                                 z3="-0.080274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.859906"
                                 y3="-0.40973"
                                 z3="-1.460609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.576192"
                                 y3="2.812495"
                                 z3="-0.100638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.032481"
                                 y3="1.230678"
                                 z3="0.125252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.12593"
                                 y3="0.353472"
                                 z3="0.310941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.704467"
                                 y3="-1.48226"
                                 z3="0.088386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.18995"
                                 y3="-3.573069"
                                 z3="-0.220038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.929349"
                                 y3="2.584664"
                                 z3="-0.70079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.29368"
                                 y3="-1.924265"
                                 z3="0.00112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.180728"
                                 y3="-0.171635"
                                 z3="1.974347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.656939"
                                 y3="-0.701491"
                                 z3="1.155875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.588757"
                                 y3="0.901832"
                                 z3="-2.576035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.185975"
                                 y3="-0.987749"
                                 z3="-2.331738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.091445"
                                 y3="3.785255"
                                 z3="-0.165855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.280326"
                                 y3="-0.841424"
                                 z3="0.679451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.512007"
                                 y3="-3.017193"
                                 z3="-1.111869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.764462"
                                 y3="-3.24474"
                                 z3="0.658388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.299713"
                                 y3="-4.658139"
                                 z3="-0.371738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6612999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.354325 0.000000 7.148894 6.111107 0.000000 9.775437 7.079741 3.180332 0.000000 5.051617 5.239395 2.443913 5.134592 0.000000 3.355719 5.925968 4.502799 7.418720 2.308212 0.000000 4.635361 2.756678 3.661761 5.415060 2.490849 3.647652 0.000000 2.709596 2.678944 5.797206 7.841378 4.093074 3.763856 2.445690 0.000000 6.531173 5.872629 1.449710 3.806909 1.495677 3.728333 3.210381 5.301690 0.000000 8.430356 5.631310 2.511093 1.476663 4.065773 6.325541 3.971980 6.392951 2.977871 0.000000 7.508306 5.373525 1.478612 2.535163 3.285206 5.375840 3.421354 5.690285 2.460856 1.539805 0.000000 7.148933 5.616180 2.490292 3.381937 2.498258 4.696885 3.288261 5.557125 1.516630 2.507568 2.810636 0.000000 4.100150 3.972633 3.310817 5.711215 1.399164 2.343888 1.357878 2.718028 2.618322 4.405255 3.634697 3.162154 0.000000 8.044248 5.564673 2.848423 2.389390 3.590967 5.849404 3.701032 6.110021 2.519502 1.511784 2.512023 1.353012 4.003273 0.000000 4.632493 6.201453 3.426063 6.342840 1.411304 1.339963 3.577315 4.494822 2.573794 5.395016 4.506667 3.698150 2.243215 4.902961 0.000000 2.802726 4.541190 4.435789 7.092923 2.254299 1.404283 2.489202 2.399891 3.728610 5.822604 4.935804 4.432888 1.439877 5.398272 2.161932 0.000000 1.808565 3.943457 5.576617 8.028349 3.561418 2.597467 2.827527 1.336766 4.969714 6.655478 5.809430 5.483874 2.402700 6.288966 3.566140 1.414073 0.000000 3.996461 1.812436 4.954028 6.631792 3.629686 4.113623 1.362451 1.375978 4.543109 5.162083 4.614310 4.592424 2.269713 4.937935 4.444508 2.732944 2.332381 0.000000 6.814852 1.879256 5.400628 5.592836 5.188718 6.547115 2.909623 4.121093 5.326228 4.237629 4.367792 4.783412 4.261412 4.321388 6.432469 5.304188 5.166694 2.838208 0.000000 7.018707 6.923212 2.024938 4.266799 2.070933 3.901152 4.217598 6.133245 1.106533 3.760652 3.316862 2.151525 3.417375 3.226400 2.586470 4.267519 5.617621 5.510652 6.416721 0.000000 8.617700 5.125610 3.422106 2.127346 4.734136 6.896721 4.025752 6.339233 3.872414 1.114857 2.148915 3.278489 4.769186 2.149099 6.117447 6.191693 6.818758 5.018412 3.521449 4.762827 0.000000 8.173037 6.053809 2.047124 2.705484 4.148601 6.082374 4.314730 6.425327 3.347296 2.199780 1.102687 3.846337 4.512024 3.458112 5.227336 5.706416 6.543439 5.398122 5.032875 4.039739 2.641608 0.000000 6.691612 4.335224 2.126651 3.448633 3.090324 4.973506 2.545062 4.712817 2.762526 2.169245 1.107978 3.080665 3.005623 2.894519 4.348999 4.290371 4.970181 3.612227 3.505874 3.784208 2.346818 1.809026 0.000000 7.120515 5.922846 3.463814 4.298139 2.833346 4.718251 3.683371 5.698986 2.224006 3.514337 3.894951 1.096281 3.446513 2.140138 3.803318 4.529730 5.555502 4.860901 5.247106 2.542532 4.187519 4.938895 4.062320 0.000000 8.724342 5.868705 3.936237 2.800727 4.508886 6.689890 4.370541 6.687795 3.517115 2.234794 3.505636 2.132573 4.809997 1.095122 5.794270 6.179846 6.973003 5.478865 4.485457 4.123255 2.516126 4.382743 3.818814 2.486223 0.000000 5.506734 7.251356 3.632306 6.523399 2.185276 2.153872 4.574725 5.578872 2.842365 5.787443 4.933011 4.050371 3.279099 5.290062 1.088804 3.221526 4.605710 5.514816 7.363902 2.410639 6.639697 5.562783 4.993466 4.116573 6.181755 0.000000 10.236940 7.371697 3.611198 0.992172 5.753434 7.982790 5.891896 8.257962 4.499373 2.030914 2.771431 4.251747 6.256760 3.259547 6.946831 7.620885 8.498748 7.038989 5.846614 4.987203 2.362084 2.556107 3.657252 5.221572 3.670828 7.139792 0.000000 6.870844 2.476823 5.037919 5.118349 4.727937 6.253225 2.695126 4.271016 4.748056 3.770951 4.141906 3.972932 3.952009 3.526062 6.015981 5.103851 5.159492 2.951167 1.099128 5.792982 3.189191 4.974334 3.437442 4.319946 3.571670 6.894374 5.538923 0.000000 6.995312 2.479992 4.790366 4.995633 4.978863 6.466223 2.910035 4.384173 4.995294 3.670648 3.614994 4.654598 4.182873 4.113188 6.250086 5.304384 5.310650 3.086559 1.099771 6.098055 2.927900 4.124811 2.740825 5.323064 4.460783 7.129711 5.115603 1.802587 0.000000 7.677290 2.417085 6.381495 6.181794 6.276709 7.621566 3.997040 4.968321 6.348712 4.946286 5.247712 5.692119 5.350834 5.078308 7.526691 6.353290 6.108791 3.783472 1.101107 7.431163 4.071477 5.825211 4.453170 6.118320 5.063978 8.454957 6.362297 1.812613 1.809654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11ClN4O2S</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="4.644287"
                                 y3="-0.769789"
                                 z3="-0.193397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.156735"
                                 y3="3.287552"
                                 z3="0.015796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.414466"
                                 y3="-1.567067"
                                 z3="-0.996539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.100678"
                                 y3="-0.007836"
                                 z3="-0.312744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.296349"
                                 y3="-1.742571"
                                 z3="0.209897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.8414"
                                 y3="-2.598623"
                                 z3="0.051644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.253389"
                                 y3="0.684727"
                                 z3="0.108208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.6619"
                                 y3="1.072878"
                                 z3="-0.064449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.789105"
                                 y3="-1.785213"
                                 z3="0.293032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.698278"
                                 y3="0.443535"
                                 z3="-0.212387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.760272"
                                 y3="-0.156832"
                                 z3="-1.275733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.323591"
                                 y3="-0.897195"
                                 z3="1.400243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.558683"
                                 y3="-0.638271"
                                 z3="0.125616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.236588"
                                 y3="0.076669"
                                 z3="1.179641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.535152"
                                 y3="-2.881249"
                                 z3="0.148271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.883496"
                                 y3="-1.195062"
                                 z3="0.035623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.920446"
                                 y3="-0.238645"
                                 z3="-0.062376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.352109"
                                 y3="1.485685"
                                 z3="0.021307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.712546"
                                 y3="3.429053"
                                 z3="0.14759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.022962"
                                 y3="-2.840903"
                                 z3="0.528072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.653787"
                                 y3="1.551622"
                                 z3="-0.326708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.239852"
                                 y3="-0.191326"
                                 z3="-2.26807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.836507"
                                 y3="0.452908"
                                 z3="-1.325646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.972631"
                                 y3="-1.133715"
                                 z3="2.411538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.679125"
                                 y3="0.630243"
                                 z3="2.014511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.12048"
                                 y3="-3.88751"
                                 z3="0.179572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.487858"
                                 y3="0.321502"
                                 z3="-1.164819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.068326"
                                 y3="2.85227"
                                 z3="1.012936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.182673"
                                 y3="3.056884"
                                 z3="-0.774346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.91566"
                                 y3="4.503115"
                                 z3="0.280153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN4O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6612999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4706894 0.2195296 0.1593494</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= 10440 NPrTT= 52433 LenC2= 9154 LenP2D= 29368.</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= 228 RedAO= T EigKep= 1.26D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 218 218 218 218 218 MxSgAt= 30 MxSgA2= 30.</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">-1651.84513389596</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1651.80423804342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040895852543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.07418261613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269944572714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.06555280175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008629814377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11081514981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045262348056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11829443629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007479286483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11869750180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403065506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11877684681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079345009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11878253373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005686923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895286483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170331095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895269522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895312678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895338689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895340729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895340923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895340945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895340953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.11895340954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1652.11895341</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">1.646277337705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.247717068214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.271096093709e+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=346956721.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177670 IEndB=      177670 NGot=   939524096 MDV=   598571756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571756 LenY=   598519331</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=  26106 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523564 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=346788148.</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= 26106 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 5.44D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 1.93D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 1.36D+00 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 1.56D-03 5.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 4.13D-07 8.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 4.88D-11 8.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 6.84D-15 1.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 93 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 181.81 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">229.019 -17.558 216.957 0.449 -4.031 99.456</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.975 -26.798 456.387 -2.286 -12.254 160.878</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">PT2357.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 20:49:02 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.71199 -88.11216 -18.79529 -18.77821 -14.08912 -14.03744 -14.03226 -14.02487 -10.03033 -10.02220 -10.01744 -10.00819 -9.99217 -9.98173 -9.96739 -9.96496 -9.93901 -9.93502 -9.93456 -9.19080 -7.71319 -7.01677 -7.00339 -7.00176 -5.73654 -5.73090 -5.72275 -0.99062 -0.96766 -0.94388 -0.93534 -0.86856 -0.83913 -0.78623 -0.75561 -0.75170 -0.72455 -0.70866 -0.64760 -0.63816 -0.62022 -0.60785 -0.57582 -0.56215 -0.53960 -0.50402 -0.49874 -0.48058 -0.47471 -0.45848 -0.45330 -0.43636 -0.43080 -0.42647 -0.41514 -0.40403 -0.39914 -0.39202 -0.38117 -0.37703 -0.36944 -0.35345 -0.34396 -0.31428 -0.30390 -0.30030 -0.28964 -0.28589 -0.27428 -0.27209 -0.26407 -0.25619 -0.25142 -0.24831 -0.23326 -0.22662 -0.21114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.09698 -0.06855 -0.06622 -0.03274 -0.02302 -0.01320 0.02242 0.03051 0.03888 0.06662 0.06938 0.07783 0.08698 0.09431 0.09767 0.10270 0.11565 0.11880 0.12412 0.13649 0.13849 0.14603 0.15171 0.15434 0.16312 0.17201 0.18390 0.20220 0.20610 0.21146 0.22756 0.23267 0.23288 0.24530 0.24733 0.26322 0.26928 0.27081 0.27507 0.28897 0.29269 0.29953 0.30901 0.32020 0.32483 0.33254 0.33356 0.34122 0.34766 0.36189 0.36478 0.37333 0.37949 0.38004 0.39594 0.40688 0.40959 0.41839 0.42960 0.43857 0.44683 0.46289 0.47505 0.48925 0.50196 0.50560 0.51913 0.54371 0.54710 0.55619 0.56493 0.58703 0.60353 0.60933 0.61773 0.62318 0.63959 0.64602 0.65835 0.68596 0.69388 0.69958 0.70998 0.72270 0.73636 0.73800 0.76149 0.78122 0.79882 0.81938 0.82681 0.85271 0.86251 0.87815 0.88279 0.89668 0.92238 0.94139 0.94543 0.96930 0.99069 0.99790 0.99935 1.02211 1.05904 1.07470 1.08291 1.11865 1.12242 1.13670 1.14470 1.16215 1.17658 1.19585 1.20671 1.22849 1.34354 1.36699 1.39599 1.43176 1.46796 1.53643 1.61632 1.76840 5.10280 5.11390 5.18788 5.87062 5.89465 5.90541 7.41542 8.84021 22.33017 22.36548 22.42054 22.47445 22.51210 22.52697 22.53732 22.54840 22.59308 22.67349 22.68594 31.47485 31.49142 31.51510 31.54430 41.47233 41.52519 191.67159 217.74472</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl S O O N N N N C C C 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="30">0.027984 0.298507 -0.221242 -0.433765 -0.188299 -0.021959 0.043629 0.124372 -0.115457 -0.116594 -0.371714 -0.176199 0.217694 -0.143360 -0.210488 0.083699 -0.322555 -0.433557 -0.832717 0.234983 0.192211 0.233103 0.234810 0.244786 0.242740 0.273313 0.340588 0.283495 0.260540 0.251454</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl S O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.027984 0.298507 -0.221242 -0.093177 -0.188299 -0.021959 0.043629 0.124372 0.119526 0.075617 0.096198 0.068587 0.217694 0.099380 0.062825 0.083699 -0.322555 -0.433557 -0.037228</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">-2.40506105e+00 5.53888344e-01 1.31468246e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.29019099e+02 -1.75579465e+01 2.16956751e+02 4.48724993e-01 -4.03124518e+00 9.94563841e+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">-5.5662 -4.9390 0.0005 0.0018 0.0023 6.6348 23.0572 39.5554 59.7119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">22.9499 39.5406 59.6718 69.7537 90.6140 103.7220 122.4817 136.3156 145.1917 160.2435 193.7546 217.2311 243.0923 254.4891 278.4456 318.7063 344.2104 374.6055 389.8311 397.5585 420.5594 477.3944 501.0264 541.5911 580.3881 600.0178 634.7588 648.0343 667.4836 674.3173 715.5521 745.3367 782.0653 787.9731 799.1940 802.7922 822.6184 835.8119 900.0886 909.3504 937.9426 954.3454 980.2054 990.2863 993.8240 1039.7969 1056.7943 1074.2261 1085.3405 1146.6832 1170.5794 1180.0968 1197.1332 1203.7345 1246.1351 1274.1227 1296.1520 1305.9046 1309.4857 1316.5793 1339.2405 1347.7607 1355.8512 1360.9227 1395.2507 1400.1078 1435.2702 1445.1079 1448.4421 1454.2897 1491.7969 1565.4279 1685.3420 2923.8417 2991.2530 3017.8646 3021.5346 3084.3014 3130.5947 3139.9400 3148.2573 3162.3223 3227.7017 3542.9372</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.6597 5.8320 5.1915 4.0084 4.6346 3.7293 1.4888 5.0247 3.7134 10.3899 4.9751 5.2847 2.3824 1.8441 6.8320 6.3069 5.6166 3.3753 4.4376 4.7914 6.2439 5.1857 6.5757 6.4050 9.5251 9.3388 5.5852 4.6543 7.5488 11.9190 2.3422 9.5771 5.0799 5.9673 3.5647 6.0289 4.0443 1.6260 6.1089 2.9395 3.0851 3.5993 1.1826 1.3975 1.2962 4.0702 2.2084 3.6962 2.7090 5.6397 2.3381 1.1127 1.2043 6.8511 1.1402 2.8374 5.7081 2.0828 1.6217 2.2123 1.5294 1.2108 1.4986 1.3353 4.1080 1.7507 1.0556 3.4898 1.0847 1.0939 8.3008 10.3701 7.3819 1.0817 1.0642 1.0280 1.0845 1.1016 1.0861 1.1048 1.1048 1.1002 1.0985 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0018 0.0054 0.0109 0.0115 0.0224 0.0236 0.0132 0.0550 0.0461 0.1572 0.1100 0.1469 0.0829 0.0704 0.3121 0.3774 0.3921 0.2791 0.3973 0.4462 0.6507 0.6963 0.9726 1.1069 1.8904 1.9809 1.3259 1.1516 1.9816 3.1932 0.7066 3.1347 1.8306 2.1830 1.3415 2.2892 1.6125 0.6692 2.9160 1.4321 1.5991 1.9314 0.6694 0.8074 0.7543 2.5928 1.4532 2.5130 1.8801 4.3691 1.8876 0.9130 1.0168 5.8488 1.0432 2.7139 5.6501 2.0927 1.6384 2.2593 1.6162 1.2958 1.6231 1.4571 4.7118 2.0220 1.2812 4.2939 1.3408 1.3631 10.8841 14.9726 12.3536 5.4486 5.6103 5.5164 5.8337 6.1741 6.2718 6.4178 6.4518 6.4821 6.7429 7.8860</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.2041 1.7888 2.1216 1.3486 0.8614 0.2449 0.6360 0.5632 1.5768 0.6811 11.8281 1.2637 59.8191 89.4289 14.6453 2.2078 0.7643 0.4027 3.0946 3.6848 7.7054 1.9557 9.7115 16.4526 2.0731 15.2580 5.1937 17.2720 1.4785 0.3628 14.9431 28.0133 14.0628 7.0384 7.4416 163.3894 65.4658 13.2702 99.9791 24.4334 23.1651 24.2489 9.7294 3.3413 7.8730 167.9773 19.7091 102.5741 33.1530 86.0812 105.8858 27.9691 32.2929 51.2461 5.5134 27.4498 39.7934 102.7092 39.9193 54.0605 52.9816 23.3323 24.5852 1.8141 72.7146 5.8103 19.0032 104.7275 7.5988 69.4231 192.0006 177.1365 0.2849 43.1043 32.6536 20.2864 11.5907 18.7560 2.3778 16.0963 9.9079 13.8541 0.5134 5.1564</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        z3="0.088386"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.18995"
                        y3="-3.573069"
                        z3="-0.220038"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.929349"
                        y3="2.584664"
                        z3="-0.70079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.29368"
                        y3="-1.924265"
                        z3="0.00112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.180728"
                        y3="-0.171635"
                        z3="1.974347"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.656939"
                        y3="-0.701491"
                        z3="1.155875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.588757"
                        y3="0.901832"
                        z3="-2.576035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.185975"
                        y3="-0.987749"
                        z3="-2.331738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.091445"
                        y3="3.785255"
                        z3="-0.165855"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.280326"
                        y3="-0.841424"
                        z3="0.679451"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.512007"
                        y3="-3.017193"
                        z3="-1.111869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.764462"
                        y3="-3.24474"
                        z3="0.658388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.299713"
                        y3="-4.658139"
                        z3="-0.371738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6612999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN4O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,12,11,15,10,9,16,17,13,18,1,6,8,7,5,4,3,2/CRV:2.3,3.3,5.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:30ClSOONN2N2N2CCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s3s5;s4;s3s10;s9;s5s7;s10s12;s5s6;s6s13;s1s8s16;s2s7s8;s2;s9;s10;s11;s11;s12;s14;s15;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
