<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.8258"
                        y3="-1.2521"
                        z3="-0.0137"/>
                  <atom elementType="N" id="a2" x3="0.3927" y3="1.2732" z3="0.0082"/>
                  <atom elementType="N" id="a3" x3="1.7693" y3="1.1304" z3="0.0036"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.4101"
                        y3="-0.5832"
                        z3="-0.0132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.6827"
                        y3="-0.0861"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.3934"
                        y3="1.2849"
                        z3="0.0115"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1045"
                        y3="-0.8925"
                        z3="1.2476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1972"
                        y3="-0.8562"
                        z3="-1.2361"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1484"
                        y3="0.1175"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1281"
                        y3="-0.1357"
                        z3="-0.0076"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.4832"
                        y3="1.1686"
                        z3="0.0282"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.1131"
                        y3="1.8707"
                        z3="0.8949"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1360"
                        y3="1.8761"
                        z3="-0.8754"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7373"
                        y3="-0.4181"
                        z3="2.1654"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.1966"
                        y3="-0.9539"
                        z3="1.3234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7263"
                        y3="-1.9207"
                        z3="1.2313"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2910"
                        y3="-0.9277"
                        z3="-1.2351"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8947"
                        y3="-0.3534"
                        z3="-2.1622"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8046"
                        y3="-1.8782"
                        z3="-1.2773"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6308"
                        y3="-1.5736"
                        z3="-0.0214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1993"
                        y3="0.0546"
                        z3="-0.0093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14929999999998</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/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/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-12248.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=000170170.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 14 14 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="21">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 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="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 10 3 9 10 10 20 21 6 7 8 9 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.6808 1.7153 1.384 1.2761 1.316 1.3579 1.0147 1.0147 1.5443 1.5442 1.5446 1.5477 1.0961 1.0964 1.0965 1.0965 1.0964 1.0957 1.0961 1.0963 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 3 2 10 10 20 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 2 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">10 9 10 20 21 21 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">84.818 109.1648 111.7453 121.8055 121.8123 116.3821 109.3827 107.1753 109.8419 107.1701 109.8504 113.309 111.3137 111.2646 111.383 107.373 107.633 107.6745 111.0293 110.9255 112.5654 107.4532 107.6302 106.9948 111.3574 110.8208 112.0753 107.8192 107.2636 107.2877 119.4883 117.8645 122.6471 114.7835 120.1514 125.0651</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 9 9 9 3 3 2 2 20 20 21 21 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 10 10 3 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">2 5 3 4 10 1 5 1 4 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.0102 179.9279 -0.0006 179.948 -0.0164 0.0173 -179.9177 0.0098 -179.9359 0.0254 179.9684 -179.9672 -0.0242 -58.4435 61.2771 -178.5735 57.4241 177.1446 -62.7059 -179.0833 -59.3628 60.7867 -66.2004 53.2073 173.0594 177.9287 -62.6636 57.1885 54.4342 173.8419 -66.306 -55.1177 64.8982 -175.2797 62.2094 -177.7747 -57.9526 -176.4506 -56.4347 63.3874 -179.9343 0.0017 59.7089 -120.3551 -60.1123 119.8237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3580 LenP2D= 12326.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 2.08D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 113</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="57">0.00230 0.00230 0.00232 0.00242 0.01457 0.02178 0.02245 0.02249 0.02321 0.03378 0.05133 0.05145 0.05340 0.05408 0.05449 0.05510 0.05583 0.05585 0.05607 0.07822 0.13758 0.15091 0.15294 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16041 0.16058 0.16081 0.16339 0.20442 0.25041 0.25512 0.27034 0.28137 0.28188 0.28513 0.29300 0.34045 0.34078 0.34081 0.34086 0.34091 0.34118 0.34139 0.34171 0.34740 0.35912 0.45193 0.45232 0.51407 0.55000 0.56273 0.75118</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.88520821D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141924 0.00000263 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000237 0.00000173 0.00000173</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.55166 3.47280 2.65423 2.49456 2.52903 2.59559 1.91689 1.92371 2.93371 2.94311 2.94294 2.86921 2.08933 2.08432 2.08442 2.08707 2.08895 2.08896 2.08893 2.08704 2.08900 1.46744 2.01879 1.96384 2.13356 2.05578 2.09384 1.91252 1.91213 1.90373 1.91193 1.91138 1.91209 1.90595 1.93887 1.93876 1.90164 1.90130 1.87654 1.93553 1.91327 1.94582 1.89198 1.88818 1.88758 1.91329 1.93552 1.94589 1.89195 1.88738 1.88832 1.96609 2.10682 2.21027 2.00861 2.12114 2.15343 0.00294 -3.14096 -0.00234 3.14065 0.00118 -0.00302 3.14105 0.00130 3.14147 -0.00112 -3.14119 3.14081 0.00074 -1.04919 1.04866 3.13663 1.04888 -3.13646 -1.04849 -3.14143 -1.04359 1.04438 -1.05321 1.03529 3.12480 3.13179 -1.06290 1.02661 1.03435 3.12284 -1.07083 -1.03503 1.05343 -3.12436 1.06340 -3.13133 -1.02593 -3.12278 -1.03432 1.07108 -3.13217 0.00677 1.05807 -2.08617 -1.03928 2.09966</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00007 -0.00077 0.00037 0.00039 0.00094 0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00003 0.00002 0.00005 0.00005 0.00006 0.00002 0.00004 0.00025 0.00000 -0.00031 0.00007 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00008 0.00002 0.00006 0.00015 0.00016 -0.00031 -0.00011 -0.00002 0.00009 0.00003 -0.00004 0.00011 0.00002 -0.00005 0.00001 0.00002 -0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00004 -0.00005 0.00006 -0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00033 -0.00169 -0.00032 -0.00074 0.00062 -0.00005 0.00015 -0.00006 0.00016 -0.00036 -0.00050 0.00000 0.00031 0.00006 0.00007 0.00016 0.00024 0.00020 0.00015 0.00016 0.00021 -0.00021 0.00021 -0.00065 0.00002 0.00057 -0.00059 -0.00004 0.00008 0.00043 -0.00008 -0.00019 -0.00019 0.00022 0.00009 -0.00016 -0.00007 -0.00001 -0.00008 0.00025 0.00000 -0.00020 -0.00010 -0.00004 0.00009 -0.00040 0.00024 0.00005 0.00006 0.00017 -0.00012 0.00002 -0.00080 0.00077 0.00063 -0.00031 -0.00032 -0.00106 0.00030 0.00060 0.00034 -0.00085 0.00132 -0.00012 -0.00004 0.00023 0.00003 -0.00026 0.00006 -0.00022 -0.00014 -0.00002 -0.00017 -0.00022 -0.00010 -0.00025 -0.00014 -0.00003 -0.00017 -0.00369 -0.00365 -0.00367 -0.00370 -0.00367 -0.00369 -0.00330 -0.00327 -0.00328 0.00202 0.00199 0.00203 0.00197 0.00193 0.00198 0.00156 0.00153 0.00158 -0.00082 0.00073 -0.00092 0.00063 -0.00058 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00104 -0.00307 0.00067 -0.00008 0.00144 0.00006 -0.00006 0.00005 -0.00021 0.00032 0.00032 -0.00045 -0.00025 0.00006 0.00007 -0.00009 -0.00009 -0.00002 -0.00002 -0.00008 -0.00009 0.00064 0.00048 -0.00085 0.00038 -0.00023 -0.00015 0.00017 0.00017 -0.00130 0.00057 0.00000 0.00039 -0.00034 0.00000 0.00021 0.00003 0.00006 0.00005 0.00018 0.00003 0.00019 -0.00020 -0.00007 -0.00016 0.00029 0.00023 0.00014 -0.00025 -0.00030 -0.00013 -0.00086 0.00011 0.00075 0.00059 0.00082 -0.00141 -0.00188 0.00067 0.00183 0.00067 -0.00017 0.00162 -0.00111 -0.00141 -0.00022 0.00054 -0.00073 0.00065 -0.00062 -0.00115 -0.00133 -0.00112 -0.00024 -0.00042 -0.00021 -0.00046 -0.00064 -0.00043 0.00451 0.00440 0.00434 0.00384 0.00373 0.00368 0.00302 0.00291 0.00286 -0.00330 -0.00329 -0.00321 -0.00263 -0.00262 -0.00254 -0.00205 -0.00203 -0.00195 -0.00273 0.00020 -0.00215 0.00078 -0.00308 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00137 -0.00476 0.00035 -0.00083 0.00206 0.00001 0.00009 -0.00001 -0.00005 -0.00004 -0.00017 -0.00045 0.00007 0.00012 0.00014 0.00007 0.00015 0.00017 0.00013 0.00009 0.00012 0.00043 0.00069 -0.00150 0.00040 0.00034 -0.00074 0.00013 0.00025 -0.00087 0.00048 -0.00019 0.00019 -0.00012 0.00010 0.00005 -0.00004 0.00004 -0.00003 0.00044 0.00004 -0.00001 -0.00030 -0.00011 -0.00007 -0.00010 0.00047 0.00019 -0.00020 -0.00013 -0.00025 -0.00084 -0.00068 0.00152 0.00122 0.00051 -0.00173 -0.00294 0.00096 0.00243 0.00100 -0.00103 0.00294 -0.00124 -0.00145 0.00001 0.00057 -0.00099 0.00071 -0.00084 -0.00128 -0.00135 -0.00129 -0.00045 -0.00052 -0.00046 -0.00060 -0.00067 -0.00061 0.00082 0.00075 0.00067 0.00014 0.00006 -0.00001 -0.00028 -0.00035 -0.00043 -0.00128 -0.00130 -0.00117 -0.00066 -0.00068 -0.00056 -0.00048 -0.00050 -0.00038 -0.00355 0.00093 -0.00307 0.00142 -0.00366 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.55303 3.46804 2.65458 2.49373 2.53109 2.59559 1.91698 1.92370 2.93366 2.94307 2.94276 2.86877 2.08939 2.08444 2.08456 2.08714 2.08911 2.08913 2.08906 2.08713 2.08912 1.46788 2.01948 1.96234 2.13396 2.05612 2.09310 1.91265 1.91237 1.90286 1.91242 1.91119 1.91229 1.90583 1.93896 1.93881 1.90160 1.90135 1.87650 1.93596 1.91331 1.94582 1.89168 1.88806 1.88751 1.91319 1.93599 1.94608 1.89175 1.88726 1.88807 1.96525 2.10614 2.21179 2.00983 2.12165 2.15170 0.00000 -3.14001 0.00009 -3.14154 0.00015 -0.00008 3.13981 -0.00015 3.14147 -0.00055 3.14100 3.14153 -0.00010 -1.05047 1.04731 3.13534 1.04842 -3.13698 -1.04895 3.14115 -1.04425 1.04378 -1.05238 1.03603 3.12548 3.13193 -1.06284 1.02660 1.03407 3.12248 -1.07126 -1.03631 1.05213 -3.12553 1.06273 -3.13201 -1.02649 -3.12326 -1.03482 1.07070 -3.13572 0.00771 1.05500 -2.08476 -1.04294 2.10049</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">0.000935 0.000145 0.005557 0.001420</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.457109e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 10 3 9 10 10 20 21 6 7 8 9 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8795 1.8377 1.4046 1.3201 1.3383 1.3735 1.0144 1.018 1.5525 1.5574 1.5573 1.5183 1.1056 1.103 1.103 1.1044 1.1054 1.1054 1.1054 1.1044 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0001|-DE/DX =   -0.0008|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0009|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">9 3 2 10 10 20 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 2 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">10 9 10 20 21 21 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">84.0783 115.6682 112.5196 122.2441 117.7877 119.9682 109.5794 109.5568 109.0756 109.5457 109.5142 109.5549 109.2029 111.0888 111.0829 108.9558 108.9366 107.5176 110.8975 109.6224 111.4875 108.4026 108.1845 108.1503 109.6235 110.8971 111.4913 108.4006 108.1391 108.1928 112.6485 120.7122 126.6392 115.085 121.5325 123.3824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">10 10 9 9 9 3 3 2 2 20 20 21 21 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 10 10 3 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">2 5 3 4 10 1 5 1 4 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.1682 -179.9639 -0.1341 -180.0541 0.0678 -0.1729 179.9687 0.0745 179.9928 -0.064 180.0228 179.9553 0.0422 -60.1142 60.0837 179.7156 60.0963 -179.7058 -60.0739 180.0091 -59.793 59.8389 -60.3444 59.3175 179.0379 179.4383 -60.8998 58.8206 59.2636 178.9255 -61.3541 -59.3029 60.3569 -179.0125 60.9282 -179.4119 -58.7814 -178.922 -59.2621 61.3685 -179.46 0.388 60.623 -119.529 -59.5461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.8258"
                                 y3="-1.2521"
                                 z3="-0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.3927" y3="1.2732" z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.7693" y3="1.1304" z3="0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.4101"
                                 y3="-0.5832"
                                 z3="-0.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.6827"
                                 y3="-0.0861"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.3934"
                                 y3="1.2849"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.1045"
                                 y3="-0.8925"
                                 z3="1.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1972"
                                 y3="-0.8562"
                                 z3="-1.2361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1484"
                                 y3="0.1175"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1281"
                                 y3="-0.1357"
                                 z3="-0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.4832"
                                 y3="1.1686"
                                 z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.1131"
                                 y3="1.8707"
                                 z3="0.8949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.1360"
                                 y3="1.8761"
                                 z3="-0.8754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.7373"
                                 y3="-0.4181"
                                 z3="2.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.1966"
                                 y3="-0.9539"
                                 z3="1.3234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7263"
                                 y3="-1.9207"
                                 z3="1.2313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2910"
                                 y3="-0.9277"
                                 z3="-1.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.8947"
                                 y3="-0.3534"
                                 z3="-2.1622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8046"
                                 y3="-1.8782"
                                 z3="-1.2773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6308"
                                 y3="-1.5736"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1993"
                                 y3="0.0546"
                                 z3="-0.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14929999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4754905 0.7898377 0.6876183</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.03465 -0.00893 0.01378 0.04849 0.09341 0.09771 0.11657 0.12237 0.12753 0.12901 0.14404 0.16668 0.17170 0.17285 0.18113 0.18487 0.20580 0.21152 0.21576 0.24266 0.24909 0.26411 0.28083 0.28369 0.29505 0.29648 0.31090 0.31514 0.32679 0.35510 0.36142 0.38883 0.39329 0.40681 0.41741 0.42486 0.43557 0.46633 0.49475 0.50167 0.50902 0.53425 0.54432 0.54644 0.57673 0.58458 0.61523 0.61879 0.65908 0.66035 0.70429 0.72819 0.80151 0.83920 0.85805 0.90221 0.90995 0.91985 0.95276 0.98304 1.04319 1.05501 1.09866 1.10673 1.13982 1.14407 1.15711 1.17348 1.26356 1.27970 1.31623 1.38216 1.41639 1.50077 5.09800 5.12086 5.23681 7.47609 22.43137 22.47919 22.61317 22.63323 22.65646 22.70301 31.44407 31.47807 31.56252 191.75637</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">0.74101 1.22738 0.97711 1.00695 1.09154 0.80589 1.79306 1.80014 1.80675 0.21071 0.20893 0.20873 0.64343 0.74254 0.81726 0.27252 0.47663 0.82535 1.15994 0.82999 0.90888 0.76791 0.88295 1.10836 0.88842 -0.00850 0.19873 0.24669 1.15982 0.83026 0.89415 0.73505 0.92055 1.02899 0.95099 0.07687 0.17193 0.30115 1.15898 0.83145 0.81548 0.70571 0.95571 0.99113 1.22879 0.17325 0.18733 0.53484 1.17438 0.81398 0.72734 0.47697 0.82282 0.88135 0.86318 0.03565 -0.01114 -0.04283 1.17424 0.81423 0.72734 0.69795 0.90348 0.87476 0.93640 0.19389 0.12641 0.25621 1.17425 0.81425 0.72617 0.69449 0.92151 0.90706 0.88582 0.21913 0.19812 0.16353 1.17425 0.81425 0.72650 0.69245 0.91771 0.90930 0.88661 0.21140 0.20230 0.16517 1.17434 0.81379 0.77477 0.50786 0.94703 0.84962 0.84503 -0.06256 0.14029 0.31012 1.17436 0.81407 0.78836 0.35397 0.88477 0.87996 0.85262 0.07374 0.16241 0.23461 0.51501 0.28349 0.51277 0.25588 0.51246 0.25715 0.51376 0.25328 0.51401 0.26375 0.51543 0.27199 0.51371 0.26404 0.51383 0.25524 0.51579 0.27322 0.49263 0.18071 0.48662 0.17345</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1525 -4.0312 -0.0286</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1928</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.6611 -72.4772 -69.1747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5458 -0.0590 -0.0494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4432 -8.3728 -5.0704 -7.5458 -0.0590 -0.0494</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.4935 14.9196 0.2236 4.2915 -12.3472 -0.3969 -2.3271 13.4217 -0.1498 0.2297</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1249.0714 -496.3047 -244.4497 -36.1722 -1.5864 -8.0156 -0.1544 0.3811 -0.3552 -335.6204 -334.3620 -124.2489 0.1854 -0.2703 7.7764</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.871021"
                                 y3="-1.434531"
                                 z3="-0.032214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.422195"
                                 y3="1.20786"
                                 z3="0.012631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.821335"
                                 y3="1.085313"
                                 z3="-0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.545005"
                                 y3="-0.566343"
                                 z3="-0.038933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.761406"
                                 y3="-0.085186"
                                 z3="0.013551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4184"
                                 y3="1.321311"
                                 z3="0.028816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.192678"
                                 y3="-0.876498"
                                 z3="1.283751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.21391"
                                 y3="-0.858131"
                                 z3="-1.260454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.251343"
                                 y3="0.072598"
                                 z3="0.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.223912"
                                 y3="-0.190817"
                                 z3="-0.02258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.518261"
                                 y3="1.208856"
                                 z3="0.036908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.110196"
                                 y3="1.893657"
                                 z3="0.919873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.124884"
                                 y3="1.906006"
                                 z3="-0.859241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.87342"
                                 y3="-0.352144"
                                 z3="2.201841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.293472"
                                 y3="-0.975672"
                                 z3="1.303381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.755197"
                                 y3="-1.891596"
                                 z3="1.296381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.314916"
                                 y3="-0.956709"
                                 z3="-1.26339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.909563"
                                 y3="-0.320811"
                                 z3="-2.17609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.777404"
                                 y3="-1.873174"
                                 z3="-1.294723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.830859"
                                 y3="-1.539459"
                                 z3="-0.055963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.247821"
                                 y3="0.170073"
                                 z3="-0.033168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14929999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.680613 0.000000 2.693273 1.404558 0.000000 2.811403 3.591990 2.387568 0.000000 2.958462 2.537732 3.769125 5.328439 0.000000 4.291698 2.842905 4.246399 6.255399 1.552452 0.000000 3.380741 3.577409 4.648680 5.896329 1.557427 2.540901 0.000000 3.370105 3.583031 4.652713 5.894264 1.557335 2.540472 2.544360 0.000000 1.879457 1.320065 2.306859 3.849966 1.518323 2.501219 2.512105 2.512660 0.000000 1.837725 2.281166 1.338307 1.373526 3.986882 4.882646 4.656493 4.655309 2.489360 0.000000 5.124263 3.940531 5.341156 7.283324 2.182116 1.105625 2.767759 2.767113 3.459047 5.910599 0.000000 4.568474 2.776042 4.117935 6.241170 2.204290 1.102975 2.795169 3.512395 2.759132 4.900790 1.797562 0.000000 4.562741 2.781219 4.121125 6.239635 2.204252 1.103025 3.512739 2.794521 2.759432 4.899867 1.797387 1.779218 0.000000 3.700610 3.534982 4.535159 5.867390 2.207357 2.796335 1.104429 3.515600 2.765464 4.664997 3.135149 2.596753 3.812177 0.000000 4.397427 4.498892 5.666476 6.980983 2.191770 2.768827 1.105427 2.784335 3.470621 5.728499 2.535083 3.127343 3.787691 1.792364 0.000000 2.978438 3.999459 4.830672 5.624188 2.215583 3.517006 1.105429 2.795689 2.791642 4.523894 3.782522 3.820461 4.382368 1.789901 1.790323 0.000000 4.389325 4.503286 5.669736 6.979269 2.191695 2.768197 2.784561 1.105415 3.471011 5.727549 2.534127 3.787160 3.126444 3.801478 2.566931 3.139931 0.000000 3.683507 3.544634 4.542038 5.863449 2.207261 2.795906 3.515600 1.104414 2.766145 4.662630 3.134510 3.811707 2.595991 4.378192 3.801417 3.814348 1.792319 0.000000 2.966562 4.005020 4.835149 5.622531 2.215568 3.516726 2.795415 1.105452 2.792522 4.523185 3.781896 4.382261 3.820025 3.814278 3.139127 2.591266 1.790205 1.790002 0.000000 2.961793 4.378522 3.306160 1.014376 5.778683 6.873458 6.206235 6.201148 4.389367 2.098149 7.846747 6.930705 6.927291 6.248695 7.274735 5.758199 7.270460 6.239590 5.753131 0.000000 3.738654 3.964154 2.593563 1.017984 6.014828 6.765182 6.656547 6.657131 4.500363 2.055860 7.835561 6.656081 6.656368 6.537397 7.744043 6.484937 7.744552 6.538078 6.486118 1.759794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3424584 0.7428615 0.6458860</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3550 LenP2D= 12181.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 2.14D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">-796.604525891713</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.511902583544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092623308168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.737316116709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225413533165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.631797157469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105518959240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.869035302047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237238144578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.885553692274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016518390228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886533164455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979472181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886672958580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139794125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886689948952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016990372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886692544914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002595963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886596874822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095670092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597052871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597022168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597102907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597106001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597106563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597106605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597106616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.886597106613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-796.886597107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.948599782567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.156756722473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.238898636780e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.53433888e-01 -1.58598155e+00 -1.12535711e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 7 7 7 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">0.004997213 -0.085886595 -0.000985198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019019884 0.044410844 -0.000052204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030191993 0.032953180 0.000644724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025143048 -0.009645437 -0.000144115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005801398 0.004848202 0.001424637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794133 0.004126349 0.003198433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759186 0.001966069 0.006979994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009490372 -0.000910702 -0.007064694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.126482565 -0.006547383 -0.003746506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044148879 0.013628021 0.000015918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005976396 -0.004607618 -0.000121960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002793407 0.003278370 0.003108445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820337 0.002511061 -0.003126795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858974 0.002752685 0.005275581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005935284 0.000809855 -0.001549885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772002 -0.006259195 -0.001208527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005299284 0.001284093 0.002716110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001012308 0.003110863 -0.005504783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003188532 -0.007088360 0.000106108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566242 -0.001190000 -0.000043456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002929096 0.006455696 0.000078174</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.126482565</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022318212</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">-796.916954622197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916973743915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019121718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916969385380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004358535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975127537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005742157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975255496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975309516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975316718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975317020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975317056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916975317059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-796.916975317</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.938990400826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.118948770246e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.056959552714e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-88.117547 -14.038296 -14.027574 -14.016023 -10.004309 -9.961248 -9.935066 -9.889267 -9.889207 -9.879985 -7.718711 -5.740164 -5.736887 -5.729924 -0.943418 -0.863812 -0.769090 -0.721659 -0.710786 -0.621040 -0.616184 -0.575684 -0.548131 -0.510251 -0.479962 -0.438554 -0.406023 -0.400232 -0.378927 -0.378863 -0.374585 -0.347587 -0.334834 -0.319384 -0.311995 -0.305656 -0.291726 -0.288823 -0.246694 -0.246018 -0.211148 -0.197429 -0.049746 -0.033002 0.005787 0.021444 0.061140 0.089909 0.111544 0.114354 0.120093 0.121886 0.136520 0.162105 0.163784 0.166064 0.174243 0.176283 0.194838 0.208041 0.210734 0.229005 0.239097 0.249672 0.277983 0.282940 0.286702 0.296783 0.315530 0.318427 0.330035 0.343381 0.364702 0.381175 0.385247 0.403051 0.404951 0.424816 0.435830 0.452974 0.478383 0.490608 0.491613 0.529961 0.541778 0.550379 0.571879 0.572948 0.612661 0.613231 0.653779 0.664520 0.690035 0.711270 0.792737 0.842204 0.859458 0.890757 0.902547 0.912799 0.946771 0.973373 1.046754 1.050917 1.085598 1.092155 1.136781 1.137626 1.145666 1.169124 1.249240 1.258732 1.312358 1.370649 1.407519 1.490807 5.107463 5.108373 5.213518 7.440848 22.397589 22.451382 22.596448 22.624743 22.644241 22.697372 31.434967 31.464919 31.543174 191.699647</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">121.095948 22.046723 22.046592 22.047597 15.956708 15.953708 15.960299 15.956572 15.956751 15.956391 18.392589 17.455390 17.459583 17.470992 1.921155 1.971688 1.671668 2.058792 2.051079 1.340345 1.357377 1.742038 1.675890 1.451600 1.738521 1.359937 1.276373 1.084705 1.155976 1.214499 1.849880 1.023676 1.145873 1.068213 1.358321 1.329975 1.304987 1.372028 1.879217 1.841105 2.187705 1.761056 1.942312 2.051887 2.125897 2.251742 1.781255 1.111068 1.376663 1.415151 1.083872 1.165310 1.904913 1.016029 1.225938 1.121072 0.930854 1.284019 1.166370 1.278839 1.336894 1.542648 1.473968 1.886252 1.379490 1.168375 1.255065 1.476030 1.152341 1.674403 1.432874 1.802490 2.247281 2.354424 0.947351 2.671785 1.718600 2.425574 2.650156 2.508842 2.761398 2.040553 2.407592 2.856749 2.108406 2.427159 2.475488 1.958062 2.359010 1.817229 2.136024 2.246995 2.407128 2.344357 2.735073 2.499956 2.522194 3.132309 2.885776 2.951024 3.184289 3.082473 2.673634 2.640414 2.632741 2.789883 2.578974 2.849527 2.589327 2.732659 3.194824 2.568145 3.524293 3.270658 3.537118 3.993792 13.838228 13.890139 13.866428 29.785401 57.401707 57.408895 57.396604 57.398067 57.397457 57.385927 80.077069 80.086313 80.045490 495.281552</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.938990400826D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT633.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 23:04:20 2017</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.344054 0.016647 -0.069773 -0.582667 0.258297 -0.704922 -0.704328 -0.699944 -0.300285 -0.218864 0.201506 0.231353 0.230381 0.232961 0.222232 0.212575 0.222256 0.230934 0.210998 0.326658 0.339931</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="37">-9.96125 -9.93507 -9.88927 -9.88921 -9.87998 -7.71871 -5.74016 -5.73689 -5.72992 -0.94342 -0.86381 -0.76909 -0.72166 -0.71079 -0.62104 -0.61618 -0.57568 -0.54813 -0.51025 -0.47996 -0.43855 -0.40602 -0.40023 -0.37893 -0.37886 -0.37459 -0.34759 -0.33483 -0.31938 -0.31200 -0.30566 -0.29173 -0.28882 -0.24669 -0.24602 -0.21115 -0.19743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.04975 -0.03300 0.00579 0.02144 0.06114 0.08991 0.11154 0.11435 0.12009 0.12189 0.13652 0.16210 0.16378 0.16606 0.17424 0.17628 0.19484 0.20804 0.21073 0.22901 0.23910 0.24967 0.27798 0.28294 0.28670 0.29678 0.31553 0.31843 0.33004 0.34338 0.36470 0.38117 0.38525 0.40305 0.40495 0.42482 0.43583 0.45297 0.47838 0.49061 0.49161 0.52996 0.54178 0.55038 0.57188 0.57295 0.61266 0.61323 0.65378 0.66452 0.69004 0.71127 0.79274 0.84220 0.85946 0.89076 0.90255 0.91280 0.94677 0.97337 1.04675 1.05092 1.08560 1.09215 1.13678 1.13763 1.14567 1.16912 1.24924 1.25873 1.31236 1.37065 1.40752 1.49081 5.10746 5.10837 5.21352 7.44085 22.39759 22.45138 22.59645 22.62474 22.64424 22.69737 31.43497 31.46492 31.54317 191.69965</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-88.11755 -14.03830 -14.02757 -14.01602 -10.00431 -9.96125 -9.93507 -9.88927 -9.88921 -9.87998 -7.71871 -5.74016 -5.73689 -5.72992 -0.94342 -0.86381 -0.76909 -0.72166 -0.71079 -0.62104 -0.61618 -0.57568 -0.54813 -0.51025 -0.47996 -0.43855 -0.40602 -0.40023 -0.37893 -0.37886 -0.37459 -0.34759 -0.33483 -0.31938 -0.31200 -0.30566 -0.29173 -0.28882 -0.24669 -0.24602 -0.21115 -0.19743 -0.04975 -0.03300 0.00579 0.02144 0.06114 0.08991 0.11154 0.11435 0.12009 0.12189 0.13652 0.16210 0.16378 0.16606 0.17424 0.17628 0.19484 0.20804 0.21073 0.22901 0.23910 0.24967 0.27798 0.28294 0.28670 0.29678 0.31553 0.31843 0.33004 0.34338 0.36470 0.38117 0.38525 0.40305 0.40495 0.42482 0.43583 0.45297 0.47838 0.49061 0.49161 0.52996 0.54178 0.55038 0.57188 0.57295 0.61266 0.61323 0.65378 0.66452 0.69004 0.71127 0.79274 0.84220 0.85946 0.89076 0.90255 0.91280 0.94677 0.97337 1.04675 1.05092 1.08560 1.09215 1.13678 1.13763 1.14567 1.16912 1.24924 1.25873 1.31236 1.37065 1.40752 1.49081 5.10746 5.10837 5.21352 7.44085 22.39759 22.45138 22.59645 22.62474 22.64424 22.69737 31.43497 31.46492 31.54317 191.69965</array>
                        <matrix cols="130"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="130">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00054 0.00163 0.00000 0.00532 0.00105 0.00605 -0.01318 0.02329 0.00000 0.00027 0.01069 0.00469 0.00371 0.00730 -0.00109 -0.00461 0.00002 0.00071 0.00336 0.01397 -0.00007 -0.00263 0.00001 0.00138 -0.00001 -0.00134 0.00001 -0.00132 0.00005 0.00030 0.00000 -0.00002 0.00017 -0.00002 0.01451 -0.00667 0.00042 0.00175 -0.00510 -0.00008 0.00116 0.00129 -0.00185 0.00230 -0.00004 -0.00002 -0.00214 -0.00018 0.00004 -0.00227 -0.00257 -0.00004 0.00524 -0.00426 0.00001 0.00081 0.00002 -0.00001 -0.00052 -0.00348 -0.00093 0.00002 -0.00304 0.00000 0.00432 0.00012 0.00159 0.00598 0.00590 0.00399 -0.00014 0.00071 -0.00468 -0.00006 0.00283 -0.00043 0.00004 0.00005 0.00017 -0.00004 0.00925 -0.00594 0.00312 -0.01134 -0.00326 0.00708 -0.00372 -0.01525 -0.01084 0.00031 0.00033 0.00289 -0.00276 -0.00001 -0.00128 0.00085 -0.00689 -0.00005 -0.00699 0.00588 -0.00010 -0.00048 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">0.74108 1.22729 0.97859 1.00684 1.08732 0.85709 1.79102 1.79652 1.80715 0.21173 0.21066 0.20966 0.60648 0.67991 0.80775 0.36618 0.56027 0.88981 1.15997 0.83006 0.90446 0.78161 0.87112 1.09766 0.88446 0.01085 0.22924 0.27302 1.15993 0.83018 0.90045 0.75214 0.88898 1.01698 0.95784 0.09157 0.17454 0.31438 1.15901 0.83144 0.81641 0.71884 0.94658 0.99656 1.21981 0.17312 0.19046 0.53181 1.17439 0.81398 0.72888 0.49392 0.82070 0.88190 0.86403 0.03908 -0.02739 -0.02425 1.17426 0.81426 0.72676 0.70603 0.90286 0.86381 0.93557 0.19164 0.11986 0.24895 1.17428 0.81428 0.72593 0.70169 0.91573 0.90470 0.87621 0.20602 0.20153 0.15995 1.17428 0.81428 0.72590 0.70193 0.91508 0.90558 0.87605 0.20547 0.20283 0.15940 1.17467 0.81374 0.77403 0.54881 0.91467 0.77156 0.80694 -0.07637 0.14394 0.29804 1.17458 0.81415 0.78587 0.39236 0.85705 0.84733 0.81272 0.05661 0.14533 0.23543 0.51063 0.29110 0.50951 0.26005 0.50953 0.26048 0.51001 0.26018 0.51042 0.27431 0.51073 0.27509 0.51042 0.27427 0.51001 0.26025 0.51075 0.27512 0.48992 0.17623 0.48477 0.17558</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.164640 -0.042450 -0.086994 -0.584034 0.234767 -0.684000 -0.680319 -0.680805 -0.170027 -0.121414 0.198262 0.230436 0.230000 0.229813 0.215264 0.214182 0.215305 0.229740 0.214137 0.333846 0.339652</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.88532620e-01 -1.29075014e+00 -2.14387506e-02</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">0.9876 -3.2808 -0.0545</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4266</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.2535 -72.6107 -69.7467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7310 -0.2767 0.0202</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2835 -9.0738 -6.2097 -6.7310 -0.2767 0.0202</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.3186 27.1843 1.0430 3.6536 -8.2890 -0.7968 -4.2220 17.0529 -0.0269 0.3362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1297.0541 -529.6140 -251.5825 -24.8163 1.8905 6.7802 -2.1828 7.6782 -2.5791 -351.0271 -353.4227 -131.5075 0.4600 1.6077 12.2187</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">-796.9169753</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.729E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.045E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3629054,-6.746139,-4.6167664,-5.0043128,-0.2056859,0.0150494</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H11N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3885326 -1.2907501 -0.0214388</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.87102064"
                        y3="-1.43453105"
                        z3="-0.03221403">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000640491 0.000579497 0.000201837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000128852 0.000220718 0.000228812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000390963 0.001071369 0.000036043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000060538 0.000087722 0.000014358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000057527 -0.000057750 -0.000010552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027154 0.000015027 0.000021096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060839 0.000049750 0.000012487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000090699 0.000042970 0.000024928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000420464 -0.000290920 -0.000330744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000621188 -0.001669538 -0.000189097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032580 -0.000033879 0.000006477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017460 0.000017465 0.000016730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020984 0.000019890 -0.000009471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001327 0.000005029 0.000015923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000053732 0.000000133 0.000005940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027402 -0.000049039 -0.000009949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000055673 -0.000006610 -0.000001384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002824 0.000007332 -0.000024097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002835 -0.000042197 -0.000010459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000043131 0.000003210 0.000009032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010984 0.000029823 -0.000007910</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.422195"
                        y3="1.20785964"
                        z3="0.01263106"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.82133541"
                        y3="1.08531305"
                        z3="-0.00046895"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.54500468"
                        y3="-0.56634297"
                        z3="-0.03893327"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.76140607"
                        y3="-0.08518629"
                        z3="0.01355111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41839957"
                        y3="1.32131055"
                        z3="0.02881555"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19267784"
                        y3="-0.87649824"
                        z3="1.28375086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.21390952"
                        y3="-0.85813096"
                        z3="-1.26045423"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25134327"
                        y3="0.07259798"
                        z3="0.00269254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.22391211"
                        y3="-0.19081696"
                        z3="-0.02257993"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.51826125"
                        y3="1.20885596"
                        z3="0.03690786"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.11019562"
                        y3="1.89365697"
                        z3="0.91987343"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.12488376"
                        y3="1.90600564"
                        z3="-0.85924082"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.87341959"
                        y3="-0.35214376"
                        z3="2.20184075"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.29347247"
                        y3="-0.9756724"
                        z3="1.30338095"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.75519668"
                        y3="-1.89159588"
                        z3="1.2963815"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3149161"
                        y3="-0.95670931"
                        z3="-1.26339024"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.90956255"
                        y3="-0.32081103"
                        z3="-2.17609033"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.77740405"
                        y3="-1.87317443"
                        z3="-1.2947235"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.83085929"
                        y3="-1.5394592"
                        z3="-0.05596266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2478212"
                        y3="0.17007269"
                        z3="-0.03316766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14929999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170170</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H11N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.87102"
                        y3="-1.43453"
                        z3="-0.03221"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.4222"
                        y3="1.20786"
                        z3="0.01263"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.82134"
                        y3="1.08531"
                        z3="-0.00047"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.54501"
                        y3="-0.56634"
                        z3="-0.03893"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.76141"
                        y3="-0.08519"
                        z3="0.01355"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4184"
                        y3="1.32131"
                        z3="0.02882"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.19268"
                        y3="-0.8765"
                        z3="1.28375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.21391"
                        y3="-0.85813"
                        z3="-1.26045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25134"
                        y3="0.0726"
                        z3="0.00269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.22391"
                        y3="-0.19082"
                        z3="-0.02258"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.51826"
                        y3="1.20886"
                        z3="0.03691"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.1102"
                        y3="1.89366"
                        z3="0.91987"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.12488"
                        y3="1.90601"
                        z3="-0.85924"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.87342"
                        y3="-0.35214"
                        z3="2.20184"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.29347"
                        y3="-0.97567"
                        z3="1.30338"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7552"
                        y3="-1.8916"
                        z3="1.29638"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31492"
                        y3="-0.95671"
                        z3="-1.26339"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.90956"
                        y3="-0.32081"
                        z3="-2.17609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.7774"
                        y3="-1.87317"
                        z3="-1.29472"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.83086"
                        y3="-1.53946"
                        z3="-0.05596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.24782"
                        y3="0.17007"
                        z3="-0.03317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 11 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14929999999998</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/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/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-12711.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=000170170-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">000170170</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 14 14 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="21">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 2 2 2 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="21">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">0.001649 0.000304 0.018876 0.004433</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.989826e-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">622.4367857360</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">42</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.871021"
                                 y3="-1.434531"
                                 z3="-0.032214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.422195"
                                 y3="1.20786"
                                 z3="0.012631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.821335"
                                 y3="1.085313"
                                 z3="-0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.545005"
                                 y3="-0.566343"
                                 z3="-0.038933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.761406"
                                 y3="-0.085186"
                                 z3="0.013551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4184"
                                 y3="1.321311"
                                 z3="0.028816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.192678"
                                 y3="-0.876498"
                                 z3="1.283751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.21391"
                                 y3="-0.858131"
                                 z3="-1.260454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.251343"
                                 y3="0.072598"
                                 z3="0.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.223912"
                                 y3="-0.190817"
                                 z3="-0.02258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.518261"
                                 y3="1.208856"
                                 z3="0.036908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.110196"
                                 y3="1.893657"
                                 z3="0.919873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.124884"
                                 y3="1.906006"
                                 z3="-0.859241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.87342"
                                 y3="-0.352144"
                                 z3="2.201841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.293472"
                                 y3="-0.975672"
                                 z3="1.303381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.755197"
                                 y3="-1.891596"
                                 z3="1.296381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.314916"
                                 y3="-0.956709"
                                 z3="-1.26339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.909563"
                                 y3="-0.320811"
                                 z3="-2.17609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.777404"
                                 y3="-1.873174"
                                 z3="-1.294723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.830859"
                                 y3="-1.539459"
                                 z3="-0.055963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.247821"
                                 y3="0.170073"
                                 z3="-0.033168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14929999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.680613 0.000000 2.693273 1.404558 0.000000 2.811403 3.591991 2.387569 0.000000 2.958462 2.537732 3.769124 5.328439 0.000000 4.291699 2.842906 4.246399 6.255400 1.552452 0.000000 3.380742 3.577409 4.648680 5.896329 1.557427 2.540901 0.000000 3.370105 3.583031 4.652713 5.894265 1.557335 2.540473 2.544360 0.000000 1.879457 1.320065 2.306858 3.849966 1.518323 2.501220 2.512106 2.512661 0.000000 1.837725 2.281167 1.338307 1.373526 3.986881 4.882646 4.656493 4.655309 2.489360 0.000000 5.124263 3.940531 5.341156 7.283324 2.182116 1.105625 2.767759 2.767113 3.459047 5.910598 0.000000 4.568475 2.776042 4.117935 6.241170 2.204290 1.102974 2.795169 3.512395 2.759132 4.900790 1.797561 0.000000 4.562741 2.781219 4.121125 6.239636 2.204252 1.103025 3.512740 2.794522 2.759433 4.899867 1.797387 1.779217 0.000000 3.700611 3.534982 4.535159 5.867391 2.207357 2.796336 1.104428 3.515600 2.765464 4.664998 3.135149 2.596753 3.812178 0.000000 4.397427 4.498892 5.666475 6.980983 2.191769 2.768826 1.105427 2.784335 3.470621 5.728499 2.535083 3.127342 3.787691 1.792363 0.000000 2.978438 3.999460 4.830672 5.624189 2.215583 3.517006 1.105429 2.795688 2.791642 4.523894 3.782522 3.820461 4.382369 1.789901 1.790323 0.000000 4.389325 4.503286 5.669735 6.979269 2.191694 2.768197 2.784561 1.105414 3.471011 5.727549 2.534126 3.787159 3.126444 3.801478 2.566931 3.139931 0.000000 3.683507 3.544634 4.542038 5.863449 2.207260 2.795906 3.515600 1.104413 2.766145 4.662630 3.134510 3.811707 2.595991 4.378192 3.801416 3.814348 1.792318 0.000000 2.966562 4.005019 4.835149 5.622531 2.215567 3.516727 2.795415 1.105452 2.792522 4.523185 3.781895 4.382260 3.820025 3.814277 3.139127 2.591265 1.790205 1.790001 0.000000 2.961793 4.378522 3.306160 1.014375 5.778682 6.873458 6.206235 6.201148 4.389367 2.098149 7.846746 6.930705 6.927291 6.248695 7.274735 5.758199 7.270459 6.239590 5.753130 0.000000 3.738654 3.964154 2.593563 1.017984 6.014827 6.765182 6.656547 6.657132 4.500363 2.055860 7.835561 6.656081 6.656368 6.537398 7.744043 6.484937 7.744551 6.538078 6.486117 1.759794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H11N3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.936121"
                                 y3="-1.169829"
                                 z3="-0.001499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.314287"
                                 y3="1.437662"
                                 z3="-0.00158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.718516"
                                 y3="1.407297"
                                 z3="-0.000625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.547243"
                                 y3="-0.127707"
                                 z3="0.001527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.779572"
                                 y3="0.003844"
                                 z3="0.000451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.527649"
                                 y3="1.364116"
                                 z3="-0.011827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.170219"
                                 y3="-0.7951"
                                 z3="1.278989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.167966"
                                 y3="-0.816132"
                                 z3="-1.265283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2831"
                                 y3="0.260506"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.204241"
                                 y3="0.160246"
                                 z3="0.000575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.617775"
                                 y3="1.17964"
                                 z3="-0.011542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.26635"
                                 y3="1.968738"
                                 z3="0.87288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.264584"
                                 y3="1.953548"
                                 z3="-0.906272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.8950"
                                 y3="-0.23723"
                                 z3="2.191566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.26226"
                                 y3="-0.966214"
                                 z3="1.290596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.66715"
                                 y3="-1.778898"
                                 z3="1.311175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.26004"
                                 y3="-0.987002"
                                 z3="-1.27625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.890715"
                                 y3="-0.273664"
                                 z3="-2.186473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.665419"
                                 y3="-1.800638"
                                 z3="-1.279998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.89655"
                                 y3="-1.080042"
                                 z3="0.002089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.200081"
                                 y3="0.653378"
                                 z3="0.001962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 11 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">146.14929999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3424583 0.7428614 0.6458859</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= 3741 NPrTT= 18387 LenC2= 3550 LenP2D= 12181.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 130 RedAO= T EigKep= 2.14D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">-796.657054829055</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.515224214856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.141830614199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.746421872674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231197657818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.654812265463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091609607211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.903875371146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249063105683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.913878299650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010002928504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916704734091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002826434441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.917064010259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359276168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.917091293856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027283597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.917095817834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004523979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980398585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115419249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980616555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980567746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980648692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980657564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980658012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980658112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980658128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-796.916980658130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-796.916980658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.938991190494e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.118948955713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.056960702698e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71068 IEndB=       71068 NGot=   939524096 MDV=   903196159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196159 LenY=   903178818</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8515 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523752 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=37387139.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 2.33D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 1.95D+02 3.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 7.98D-01 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 3.45D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 4.87D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.16D-12 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 4.56D-16 4.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.78D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 297 with 66 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 101.97 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">139.897 -0.090 99.846 0.017 0.002 66.164</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">241.881 1.865 242.500 0.022 -0.029 101.177</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">PT609.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 23:07:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-88.11754 -14.03829 -14.02757 -14.01602 -10.00431 -9.96125 -9.93506 -9.88926 -9.88920 -9.87998 -7.71871 -5.74016 -5.73688 -5.72992 -0.94342 -0.86381 -0.76909 -0.72166 -0.71078 -0.62104 -0.61619 -0.57568 -0.54813 -0.51025 -0.47996 -0.43855 -0.40603 -0.40023 -0.37892 -0.37886 -0.37458 -0.34758 -0.33484 -0.31938 -0.31200 -0.30565 -0.29173 -0.28882 -0.24669 -0.24602 -0.21115 -0.19743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.04974 -0.03300 0.00579 0.02144 0.06114 0.08991 0.11154 0.11435 0.12010 0.12188 0.13652 0.16212 0.16379 0.16607 0.17426 0.17629 0.19486 0.20804 0.21074 0.22901 0.23910 0.24968 0.27799 0.28296 0.28670 0.29679 0.31554 0.31843 0.33005 0.34339 0.36471 0.38118 0.38525 0.40305 0.40498 0.42482 0.43583 0.45298 0.47838 0.49061 0.49161 0.52996 0.54178 0.55038 0.57186 0.57294 0.61267 0.61325 0.65378 0.66453 0.69005 0.71127 0.79274 0.84221 0.85947 0.89076 0.90258 0.91281 0.94678 0.97337 1.04676 1.05093 1.08560 1.09216 1.13679 1.13765 1.14567 1.16913 1.24924 1.25874 1.31237 1.37065 1.40752 1.49078 5.10747 5.10836 5.21355 7.44087 22.39759 22.45138 22.59645 22.62475 22.64424 22.69737 31.43497 31.46492 31.54317 191.69965</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N N N 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="21">0.164648 -0.042473 -0.087016 -0.584037 0.234688 -0.683959 -0.680264 -0.680774 -0.169966 -0.121413 0.198231 0.230432 0.229990 0.229810 0.215254 0.214178 0.215297 0.229739 0.214141 0.333845 0.339649</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.164648 -0.042473 -0.087016 0.089458 0.234688 -0.025306 -0.021022 -0.021597 -0.169966 -0.121413</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">4.72581298e-01 -1.26252192e+00 1.95546192e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39897493e+02 -9.02542130e-02 9.98460297e+01 1.68803330e-02 2.18604166e-03 6.61635502e+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">-18.4756 -0.0020 -0.0015 0.0013 3.4814 10.4630 22.1658 96.8035 160.3786</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">21.1831 96.7676 160.3749 189.6126 213.6623 256.9806 258.3828 286.2854 289.2219 297.0626 349.2883 354.0741 412.3129 425.6977 473.0899 516.4644 546.6556 583.3542 591.0923 606.7001 731.1916 811.1473 925.6749 927.0682 936.6569 951.2619 982.4232 1022.6428 1031.5230 1098.9419 1205.3887 1216.4410 1237.0300 1274.4231 1375.0928 1378.7159 1402.9203 1450.7078 1461.3859 1462.7208 1472.3774 1473.8376 1477.6422 1503.0118 1530.0896 1616.9909 2977.0308 2979.6762 2991.4774 3074.2385 3079.3932 3083.8025 3087.0300 3092.5479 3105.1898 3560.5255 3714.8858</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">4.7263 3.7564 3.6366 1.0594 2.8471 1.1377 1.1386 1.2644 2.5559 3.0870 2.2024 3.1608 3.9615 1.7028 1.9186 3.4960 4.9165 9.4512 6.5871 7.1540 7.6463 3.3766 1.7421 3.1534 1.7489 1.2040 3.1272 1.3867 1.4480 3.3428 2.8715 3.1355 2.7354 3.5398 1.1829 1.1884 1.2370 1.0487 1.0802 1.0480 1.0508 1.8442 1.1622 1.5809 3.9359 1.3504 1.0345 1.0348 1.0359 1.1004 1.0997 1.1010 1.1002 1.0993 1.1000 1.0456 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0012 0.0207 0.0551 0.0224 0.0766 0.0443 0.0448 0.0611 0.1260 0.1605 0.1583 0.2335 0.3968 0.1818 0.2530 0.5494 0.8656 1.8950 1.3560 1.5515 2.4086 1.3090 0.8795 1.5968 0.9040 0.6419 1.7783 0.8544 0.9078 2.3785 2.4582 2.7337 2.4662 3.3874 1.3178 1.3309 1.4344 1.3004 1.3591 1.3211 1.3422 2.3602 1.4951 2.1042 5.4291 2.0803 5.4019 5.4133 5.4620 6.1272 6.1439 6.1687 6.1775 6.1947 6.2492 7.8097 8.9777</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.1670 6.0893 4.8333 0.1858 0.8270 0.9641 1.1928 63.5108 5.7677 4.0005 12.8428 3.4861 4.4454 158.8991 91.6701 0.2697 23.3580 15.8440 3.8568 0.0975 14.4650 3.7502 1.9334 22.8324 19.6837 0.1499 34.7263 0.0942 4.8811 45.4601 8.8440 4.7079 5.4716 59.0426 19.2739 21.8955 7.8835 0.1226 0.1430 1.2740 11.7810 0.2123 22.1811 48.7186 175.8174 287.6681 24.7188 23.6835 31.1735 0.3326 60.5940 14.1722 11.8904 66.5290 28.9939 118.8903 55.0906</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 -0.18 -0.12 0.00 0.18 -0.12 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.16 -0.01 -0.13 0.28 0.01 0.13 0.28 0.02 -0.32 -0.03 0.00 -0.16 -0.13 -0.02 -0.20 -0.26 0.00 0.16 -0.13 -0.02 0.32 -0.04 0.02 0.19 -0.27 0.00 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 -0.02 0.00 0.00 0.09 0.18 0.00 0.04 -0.17 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 0.20 0.10 -0.02 0.07 -0.10 0.02 0.07 0.35 -0.02 0.00 0.17 0.05 0.22 0.14 -0.02 -0.06 -0.17 -0.05 0.22 -0.35 0.02 0.00 -0.13 0.02 -0.06 0.00 0.00 0.38 0.00 0.00 0.35 0.11 -0.08 0.00 -0.06 -0.11 0.00 -0.07 -0.01 0.00 0.06 0.18 0.00 -0.03 -0.02 0.00 0.17 0.10 0.00 -0.17 0.04 0.00 -0.17 0.04 0.00 0.00 -0.14 0.00 0.03 0.03 0.00 0.14 0.26 -0.01 0.26 0.05 0.00 0.27 0.06 0.01 -0.08 -0.01 0.00 -0.20 0.23 -0.01 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               <property>
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                        x3="-2.124884"
                        y3="1.906006"
                        z3="-0.859241"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.87342"
                        y3="-0.352144"
                        z3="2.201841"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.293472"
                        y3="-0.975672"
                        z3="1.303381"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.755197"
                        y3="-1.891596"
                        z3="1.296381"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.314916"
                        y3="-0.956709"
                        z3="-1.26339"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.909563"
                        y3="-0.320811"
                        z3="-2.17609"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.777404"
                        y3="-1.873174"
                        z3="-1.294723"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.830859"
                        y3="-1.539459"
                        z3="-0.055963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.247821"
                        y3="0.170073"
                        z3="-0.033168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.14929999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11N3S/c1-6(2,3)4-8-9-5(7)10-4/h7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,8,9,10,5,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,8.2,9.2/rA:21SN2N2NCCCCC3C3HHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s1s2s5;s1s3s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
