<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.63475"
                        y3="2.36729"
                        z3="-0.25849"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.49602"
                        y3="-0.03563"
                        z3="-0.16135"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.00078"
                        y3="1.85501"
                        z3="-0.25313"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.1356"
                        y3="-2.22203"
                        z3="0.1125"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.93653"
                        y3="-0.4328"
                        z3="-0.19375"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.57983"
                        y3="-1.0192"
                        z3="-0.06969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10628"
                        y3="0.97601"
                        z3="-0.25444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89071"
                        y3="-0.46939"
                        z3="-0.14209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2026"
                        y3="1.32852"
                        z3="-0.22107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09101"
                        y3="-1.23738"
                        z3="-0.25368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3969"
                        y3="1.55016"
                        z3="-0.3352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5629"
                        y3="-0.57486"
                        z3="1.0849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52729"
                        y3="-0.76781"
                        z3="-1.3563"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.35691"
                        y3="-0.67263"
                        z3="-0.34103"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.50985"
                        y3="0.72602"
                        z3="-0.37447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.90392"
                        y3="-0.96731"
                        z3="1.08464"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.86853"
                        y3="-1.15859"
                        z3="-1.33334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5565"
                        y3="-1.2552"
                        z3="-0.11893"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.93728"
                        y3="-3.4302"
                        z3="0.27072"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.94635"
                        y3="4.02758"
                        z3="-0.37242"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.99643"
                        y3="-2.32801"
                        z3="-0.24183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48954"
                        y3="2.6360"
                        z3="-0.36905"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.04439"
                        y3="-0.36423"
                        z3="2.01889"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.98263"
                        y3="-0.70184"
                        z3="-2.29664"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23747"
                        y3="-1.31009"
                        z3="-0.38442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.50937"
                        y3="1.15698"
                        z3="-0.43563"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.44024"
                        y3="-1.05288"
                        z3="2.02873"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.37766"
                        y3="-1.39207"
                        z3="-2.26741"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.60123"
                        y3="-1.56035"
                        z3="-0.11009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29557"
                        y3="-4.27976"
                        z3="-0.03684"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.20015"
                        y3="-3.58308"
                        z3="1.33362"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.86548"
                        y3="-3.47059"
                        z3="-0.32871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.34636"
                        y3="4.15827"
                        z3="-1.28424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.29088"
                        y3="4.25638"
                        z3="0.48047"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.78101"
                        y3="4.73931"
                        z3="-0.38545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.25629999999984</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/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/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-31468.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=000252907.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000252907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 4 4 5 5 5 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 20 6 8 9 7 9 6 19 6 7 10 11 12 13 14 21 15 22 16 23 17 24 15 25 26 18 27 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7696 1.801 1.4606 1.4607 1.3966 1.4124 1.3139 1.2951 1.4586 1.4832 1.4203 1.4085 1.4149 1.403 1.4031 1.3889 1.0948 1.3854 1.0903 1.3973 1.0888 1.3972 1.0887 1.4074 1.0879 1.0902 1.399 1.0892 1.3991 1.0891 1.0884 1.1082 1.1055 1.1057 1.0993 1.0997 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 6 6 8 7 6 6 6 7 2 2 4 3 3 5 2 2 12 1 1 2 5 5 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 4 4 4 30 30 31 1 1 1 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">20 8 9 9 9 19 7 10 10 4 5 5 5 11 11 12 13 13 2 3 3 14 21 21 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">103.4825 120.1656 120.3767 119.4203 117.8735 126.5863 120.3355 121.8348 117.8296 112.4327 113.7208 133.8446 121.5833 117.4833 120.9291 119.4264 119.0088 121.5646 113.843 120.3638 125.7929 121.1629 119.8551 118.9792 119.5383 118.9083 121.553 118.7353 120.4956 120.7661 118.7377 120.5044 120.7567 120.3068 120.1289 119.5643 120.212 120.1959 119.5917 120.3733 119.6366 119.9896 120.3718 119.6436 119.9843 120.2091 119.8964 119.8937 106.656 110.4588 115.6495 107.3674 107.9171 108.4556 111.7578 111.7508 107.9415 107.0517 109.1646 109.131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">20 20 9 9 9 8 8 9 9 6 6 9 9 6 6 8 8 9 9 7 7 19 19 6 6 6 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 2 2 13 13 2 2 12 12 5 5 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">9 9 20 20 20 6 6 6 6 8 8 8 8 9 9 9 9 7 7 9 9 6 6 19 19 19 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">2 3 33 34 35 4 5 4 5 12 13 12 13 1 3 1 3 5 11 1 2 2 5 30 31 32 2 4 2 4 3 11 3 11 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 15 25 15 25 14 26 14 26 18 27 18 27 18 28 18 28 11 26 11 26 17 29 17 29 16 29 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-178.7048 1.1087 60.7861 -59.1588 -179.1635 -4.2976 176.1264 173.4649 -6.1111 90.0395 -90.121 -87.7443 92.0952 -177.5065 2.692 0.2726 -179.5289 -1.3551 177.8923 -178.4547 1.3349 -178.7925 0.6692 -155.6276 88.0029 -35.6358 6.034 -173.4225 -174.0406 6.5028 -2.558 178.2204 177.5137 -1.7079 -178.6053 2.0189 1.3218 -178.054 -178.3425 1.4171 0.91 -179.3303 178.8331 -1.7842 -1.0021 178.3805 -178.8424 1.5591 0.9935 -178.6049 -0.1405 179.8809 179.2407 -0.738 0.3176 -179.9352 -179.4355 0.3117 0.3371 -179.9321 -179.0438 0.687 -0.3197 179.8971 179.2776 -0.5056 -0.7071 179.5442 179.2717 -0.477 0.3138 179.9916 -179.416 0.2618 -0.3227 179.9995 179.4597 -0.2181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10653 LenP2D= 34058.</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= 238 RedAO= T EigKep= 5.98D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 185</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="99">0.00352 0.00512 0.00731 0.00794 0.00960 0.01220 0.01556 0.01638 0.01741 0.01775 0.01809 0.02035 0.02037 0.02060 0.02082 0.02089 0.02098 0.02101 0.02104 0.02108 0.02114 0.02116 0.02124 0.02142 0.02176 0.02199 0.02975 0.04927 0.09464 0.10016 0.10117 0.10451 0.13416 0.15688 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16003 0.16033 0.16087 0.16101 0.18884 0.20977 0.21665 0.22001 0.22026 0.22152 0.22810 0.23527 0.24580 0.24954 0.24983 0.25001 0.25089 0.25198 0.25758 0.26648 0.28262 0.32352 0.32782 0.33092 0.33197 0.33719 0.33765 0.34012 0.34180 0.34743 0.34795 0.34834 0.34911 0.34930 0.34956 0.34989 0.35030 0.35147 0.36884 0.37205 0.38763 0.40676 0.41507 0.41724 0.42426 0.43031 0.44211 0.45233 0.45282 0.45712 0.45810 0.46386 0.46736 0.48160 0.56956 0.62131 0.80973</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24977707D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117623 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000085 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">3.46618 3.55596 2.75949 2.75715 2.63406 2.65596 2.48935 2.46620 2.76315 2.81724 2.72183 2.69166 2.68604 2.66712 2.66726 2.65979 2.05876 2.65319 2.06771 2.66799 2.06883 2.66783 2.06850 2.67992 2.06938 2.07022 2.67317 2.07011 2.67327 2.07014 2.07066 2.08556 2.10036 2.10059 2.07534 2.07541 2.08186 1.72205 2.05510 2.12754 2.10001 2.05817 2.20662 2.07870 2.14446 2.06003 1.98358 1.97953 2.32007 2.13866 2.04885 2.09563 2.08411 2.09004 2.10877 2.01699 2.08618 2.18001 2.11721 2.09988 2.06606 2.10589 2.05178 2.12548 2.08590 2.08635 2.11093 2.08505 2.08709 2.11102 2.09652 2.08888 2.09778 2.09084 2.09524 2.09708 2.09593 2.09052 2.09673 2.09680 2.09021 2.09618 2.09392 2.09484 2.09442 1.88721 1.96669 1.98084 1.86870 1.87610 1.87915 1.91362 1.91338 1.83160 1.91624 1.94365 1.94355 3.12999 -0.00932 1.05821 -1.04663 -3.13568 0.05719 -3.08927 -3.04926 0.08747 1.57612 -1.59003 -1.60004 1.51700 3.10896 -0.03505 0.00341 -3.14061 0.02604 -3.10468 3.11313 -0.02595 3.12243 -0.01306 -3.03089 1.19041 -0.95123 -0.08412 3.05139 3.05421 -0.09347 0.03237 -3.12038 -3.10612 0.02432 3.12775 -0.02402 -0.01708 3.11434 3.11709 -0.01615 -0.01391 3.13603 3.11475 -0.03268 -0.00202 3.13374 -3.11377 0.03476 0.00292 -3.13174 -0.00090 3.13989 -3.13250 0.00829 -0.00450 -3.13905 3.12839 -0.00616 -0.00009 -3.14065 -3.13576 0.00686 -0.00171 3.14113 3.13285 -0.00749 0.01198 -3.13666 -3.12880 0.00574 0.00127 -3.14062 -3.14136 -0.00006 -0.00036 3.14153 3.13997 -0.00132</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00004 0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00015 0.00002 0.00007 0.00005 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00010 -0.00003 0.00007 -0.00004 -0.00008 -0.00002 0.00010 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00002 -0.00016 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00006 -0.00003 0.00003 0.00000 -0.00009 0.00003 0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00016 0.00012 0.00012 -0.00013 0.00006 0.00004 0.00004 0.00002 -0.00004 -0.00002 -0.00003 0.00011 0.00001 0.00011 0.00011 0.00011 -0.00050 -0.00017 -0.00051 -0.00019 0.00001 0.00001 0.00002 0.00002 -0.00008 0.00002 -0.00009 0.00001 0.00003 0.00008 0.00017 0.00007 -0.00037 -0.00077 0.00032 0.00027 0.00023 0.00027 0.00067 -0.00005 0.00035 -0.00020 -0.00026 0.00010 0.00004 0.00022 0.00009 -0.00009 -0.00022 -0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00007 0.00005 0.00020 0.00017 -0.00006 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00010 0.00003 -0.00007 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00007 0.00000 0.00000 0.00004 -0.00010 -0.00005 -0.00002 0.00023 0.00012 0.00010 0.00011 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00006 0.00011 -0.00015 -0.00001 -0.00014 -0.00002 0.00013 -0.00011 -0.00004 -0.00003 0.00007 0.00004 -0.00006 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00006 0.00005 -0.00011 0.00004 -0.00006 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00007 0.00004 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00032 -0.00034 -0.00010 0.00012 0.00008 0.00007 -0.00001 0.00004 0.00000 -0.00006 -0.00004 0.00027 0.00003 0.00030 0.00026 0.00029 -0.00069 -0.00058 -0.00130 -0.00119 0.00006 -0.00017 0.00067 0.00044 0.00033 0.00058 -0.00031 -0.00005 -0.00026 -0.00024 0.00046 0.00020 -0.00014 -0.00028 -0.00142 -0.00144 -0.00153 0.00110 0.00124 0.00098 0.00112 -0.00044 -0.00046 -0.00032 -0.00035 0.00035 0.00055 0.00023 0.00043 0.00020 0.00010 0.00023 0.00012 -0.00011 -0.00018 0.00012 0.00005 0.00009 0.00007 -0.00014 -0.00016 0.00001 0.00004 -0.00019 -0.00015 0.00002 -0.00001 0.00013 0.00010 -0.00002 -0.00004 0.00005 0.00003 0.00005 0.00004 0.00007 0.00006 -0.00013 -0.00011 -0.00017 -0.00014 -0.00007 -0.00002 -0.00005 0.00000 0.00006 0.00001 0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">0.00006 -0.00016 -0.00005 0.00002 -0.00009 -0.00006 0.00000 0.00019 0.00012 0.00007 0.00011 0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00002 0.00014 -0.00014 0.00000 -0.00008 -0.00006 0.00016 -0.00011 -0.00013 0.00000 0.00013 0.00007 -0.00009 0.00002 0.00005 -0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00006 0.00006 -0.00012 0.00005 -0.00009 0.00004 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00007 0.00004 -0.00006 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00009 0.00017 -0.00022 0.00002 -0.00001 0.00013 0.00011 0.00003 0.00006 -0.00004 -0.00008 -0.00006 0.00038 0.00005 0.00041 0.00038 0.00040 -0.00118 -0.00075 -0.00181 -0.00138 0.00007 -0.00016 0.00069 0.00046 0.00025 0.00061 -0.00039 -0.00004 -0.00024 -0.00015 0.00063 0.00027 -0.00051 -0.00105 -0.00110 -0.00116 -0.00131 0.00137 0.00190 0.00093 0.00147 -0.00064 -0.00072 -0.00022 -0.00031 0.00057 0.00064 0.00014 0.00021 0.00018 0.00007 0.00026 0.00015 -0.00012 -0.00020 0.00011 0.00003 0.00010 0.00010 -0.00013 -0.00013 0.00008 0.00009 0.00001 0.00001 -0.00004 0.00003 0.00008 0.00014 -0.00002 -0.00005 0.00006 0.00003 0.00007 0.00002 0.00007 0.00003 -0.00013 -0.00020 -0.00014 -0.00021 -0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">3.46624 3.55580 2.75944 2.75717 2.63397 2.65590 2.48935 2.46638 2.76327 2.81730 2.72194 2.69168 2.68606 2.66714 2.66723 2.65980 2.05872 2.65316 2.06771 2.66795 2.06883 2.66786 2.06851 2.67989 2.06939 2.07022 2.67320 2.07011 2.67325 2.07014 2.07066 2.08557 2.10035 2.10060 2.07535 2.07541 2.08187 1.72211 2.05512 2.12768 2.09987 2.05816 2.20654 2.07864 2.14462 2.05992 1.98345 1.97953 2.32019 2.13873 2.04876 2.09564 2.08416 2.09001 2.10875 2.01702 2.08619 2.17997 2.11727 2.09993 2.06594 2.10595 2.05169 2.12552 2.08592 2.08631 2.11094 2.08506 2.08711 2.11099 2.09656 2.08881 2.09782 2.09078 2.09526 2.09713 2.09593 2.09053 2.09672 2.09680 2.09019 2.09620 2.09391 2.09484 2.09443 1.88711 1.96685 1.98062 1.86873 1.87609 1.87928 1.91373 1.91341 1.83166 1.91620 1.94357 1.94349 3.13037 -0.00927 1.05862 -1.04625 -3.13528 0.05601 -3.09002 -3.05107 0.08610 1.57619 -1.59018 -1.59935 1.51746 3.10922 -0.03445 0.00301 -3.14065 0.02580 -3.10483 3.11377 -0.02568 3.12192 -0.01411 -3.03199 1.18924 -0.95253 -0.08275 3.05330 3.05514 -0.09200 0.03173 -3.12110 -3.10634 0.02401 3.12832 -0.02338 -0.01694 3.11455 3.11727 -0.01608 -0.01365 3.13618 3.11463 -0.03288 -0.00191 3.13377 -3.11367 0.03486 0.00279 -3.13187 -0.00082 3.13998 -3.13250 0.00830 -0.00454 -3.13902 3.12847 -0.00602 -0.00011 -3.14070 -3.13570 0.00689 -0.00165 3.14116 3.13291 -0.00747 0.01185 -3.13686 -3.12894 0.00553 0.00123 -3.14063 -3.14137 -0.00005 -0.00034 3.14152 3.14003 -0.00129</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">0.000148 0.000022 0.008425 0.001176</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">-1.821236e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 4 4 5 5 5 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 20 6 8 9 7 9 6 19 6 7 10 11 12 13 14 21 15 22 16 23 17 24 15 25 26 18 27 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8342 1.8817 1.4603 1.459 1.3939 1.4055 1.3173 1.3051 1.4622 1.4908 1.4403 1.4244 1.4214 1.4114 1.4115 1.4075 1.0895 1.404 1.0942 1.4118 1.0948 1.4118 1.0946 1.4182 1.0951 1.0955 1.4146 1.0955 1.4146 1.0955 1.0957 1.1036 1.1115 1.1116 1.0982 1.0983 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 6 6 8 7 6 6 6 7 2 2 4 3 3 5 2 2 12 1 1 2 5 5 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 4 4 4 30 30 31 1 1 1 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">20 8 9 9 9 19 7 10 10 4 5 5 5 11 11 12 13 13 2 3 3 14 21 21 15 22 22 16 23 23 17 24 24 15 25 25 14 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">98.666 117.7487 121.899 120.3215 117.9242 126.4301 119.1005 122.8683 118.0309 113.6507 113.4186 132.93 122.5363 117.3903 120.0705 119.4108 119.7505 120.8235 115.5651 119.5296 124.9051 121.3069 120.314 118.3766 120.6588 117.5585 121.781 119.5132 119.5388 120.9471 119.4648 119.5816 120.9524 120.1219 119.6839 120.1941 119.7964 120.0484 120.154 120.0881 119.778 120.1339 120.1376 119.7603 120.1021 119.9727 120.0257 120.0016 108.1291 112.6828 113.4936 107.0688 107.4927 107.6671 109.6426 109.6286 104.9429 109.7924 111.3632 111.3573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">20 20 9 9 9 8 8 9 9 6 6 9 9 6 6 8 8 9 9 7 7 19 19 6 6 6 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 2 2 13 13 2 2 12 12 5 5 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 20 20 20 6 6 6 6 8 8 8 8 9 9 9 9 7 7 9 9 6 6 19 19 19 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">2 3 33 34 35 4 5 4 5 12 13 12 13 1 3 1 3 5 11 1 2 2 5 30 31 32 2 4 2 4 3 11 3 11 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 15 25 15 25 14 26 14 26 18 27 18 27 18 28 18 28 11 26 11 26 17 29 17 29 16 29 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">179.3352 -0.5339 60.6308 -59.9673 -179.6612 3.2766 -177.002 -174.7096 5.0118 90.3049 -91.1018 -91.6757 86.9176 178.1305 -2.0084 0.1951 -179.9437 1.4919 -177.885 178.3693 -1.4868 178.9023 -0.7485 -173.6574 68.2053 -54.5012 -4.8196 174.8319 174.9932 -5.3553 1.8546 -178.7846 -177.9673 1.3934 179.2069 -1.3764 -0.9783 178.4383 178.5962 -0.9256 -0.7968 179.6814 178.462 -1.8723 -0.1158 179.5499 -178.4057 1.9917 0.1673 -179.4353 -0.0516 179.9025 -179.4793 0.4749 -0.2577 -179.8541 179.2436 -0.3529 -0.005 -179.9461 -179.6659 0.393 -0.0982 179.9737 179.4989 -0.4292 0.6866 -179.7173 -179.2672 0.3288 0.0727 -179.9445 -179.9865 -0.0036 -0.0207 179.9965 179.9072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.63475"
                                 y3="2.367291"
                                 z3="-0.258491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.496021"
                                 y3="-0.035628"
                                 z3="-0.161351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.000783"
                                 y3="1.855012"
                                 z3="-0.253125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.135596"
                                 y3="-2.222029"
                                 z3="0.112497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.936528"
                                 y3="-0.432801"
                                 z3="-0.193754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.579831"
                                 y3="-1.019199"
                                 z3="-0.069686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.106282"
                                 y3="0.976008"
                                 z3="-0.254444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.890708"
                                 y3="-0.469394"
                                 z3="-0.142085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.202598"
                                 y3="1.328515"
                                 z3="-0.221073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.091006"
                                 y3="-1.237384"
                                 z3="-0.253676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.396898"
                                 y3="1.550158"
                                 z3="-0.335197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.562899"
                                 y3="-0.574858"
                                 z3="1.084903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.527289"
                                 y3="-0.767814"
                                 z3="-1.356299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.356915"
                                 y3="-0.672626"
                                 z3="-0.341029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.509851"
                                 y3="0.726021"
                                 z3="-0.37447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.903919"
                                 y3="-0.967308"
                                 z3="1.084638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.868533"
                                 y3="-1.158588"
                                 z3="-1.333339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.556497"
                                 y3="-1.255195"
                                 z3="-0.118925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.937278"
                                 y3="-3.430199"
                                 z3="0.270724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.946352"
                                 y3="4.027581"
                                 z3="-0.372415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.996427"
                                 y3="-2.328006"
                                 z3="-0.24183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.489537"
                                 y3="2.6360"
                                 z3="-0.369047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.044392"
                                 y3="-0.36423"
                                 z3="2.018885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.982631"
                                 y3="-0.701841"
                                 z3="-2.296641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.237473"
                                 y3="-1.310094"
                                 z3="-0.384417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.50937"
                                 y3="1.156977"
                                 z3="-0.435627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.440239"
                                 y3="-1.052876"
                                 z3="2.028727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.377662"
                                 y3="-1.392067"
                                 z3="-2.267413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.601226"
                                 y3="-1.560351"
                                 z3="-0.11009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.295565"
                                 y3="-4.279763"
                                 z3="-0.036841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.200147"
                                 y3="-3.58308"
                                 z3="1.33362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.865476"
                                 y3="-3.47059"
                                 z3="-0.328705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.346362"
                                 y3="4.158267"
                                 z3="-1.284243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.290881"
                                 y3="4.256381"
                                 z3="0.480467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.781007"
                                 y3="4.739307"
                                 z3="-0.385449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.25629999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.660857 0.000000 2.684864 2.413165 0.000000 4.932911 2.292222 4.183837 0.000000 4.538583 2.464973 2.472495 2.557046 0.000000 4.050720 1.460572 2.910660 1.295120 1.483200 0.000000 3.991366 2.793574 1.412366 3.774346 1.420297 2.518936 0.000000 2.850587 1.460711 3.711592 2.691180 3.827760 2.532013 4.251793 0.000000 1.769609 1.396621 1.313907 3.582179 2.771072 2.479289 2.335873 2.467475 0.000000 5.943608 3.784112 3.732552 3.136568 1.408462 2.527342 2.422558 5.041799 4.175252 0.000000 5.098144 4.207108 2.416824 5.006587 2.466741 3.822036 1.414871 5.663449 3.608119 2.805460 0.000000 3.364879 2.473035 4.516018 3.307661 4.679742 3.377465 5.099048 1.403019 3.301427 5.847852 6.484717 0.000000 3.439577 2.467802 4.532494 3.370914 4.624868 3.372353 5.071980 1.403070 3.329793 5.744694 6.442952 2.449075 0.000000 6.719223 4.897861 4.202416 4.519499 2.436694 3.802644 2.791208 6.254093 4.980774 1.388923 2.421247 7.065880 6.959317 0.000000 6.361080 5.067966 3.688211 5.297381 2.827988 4.310887 2.419513 6.515380 4.753284 2.425422 1.385427 7.337973 7.260638 1.407381 0.000000 4.251197 3.746236 5.814740 4.340169 6.002567 4.630245 6.456945 2.409520 4.547028 7.126921 7.852101 1.397266 2.809463 8.388131 8.705624 0.000000 4.310094 3.742784 5.827425 4.387983 5.960214 4.626466 6.435754 2.409537 4.567483 7.043228 7.817933 2.809504 1.397200 8.299327 8.641094 2.425789 0.000000 4.656016 4.239883 6.369832 4.796255 6.545327 5.141982 7.027749 2.779290 5.063835 7.648711 8.436425 2.426210 2.426174 8.935191 9.283813 1.399036 1.399081 0.000000 6.364455 3.710006 5.311488 1.458562 3.193530 2.461010 4.588794 4.115128 4.917981 3.118009 5.587560 4.589891 4.662480 4.435354 5.518489 5.492311 5.552392 5.921489 0.000000 1.800953 4.093533 2.919867 6.361083 5.313937 5.281181 4.317938 4.600831 2.803753 6.635828 5.000283 5.091114 5.144240 7.086436 6.377339 5.984908 6.029831 6.403525 7.718819 0.000000 6.594990 4.178357 4.634691 2.884637 2.171980 2.753642 3.421845 5.229577 4.858430 1.094779 3.899904 5.978282 5.847023 2.145006 3.411030 7.157220 7.048873 7.629724 2.391158 7.480377 0.000000 5.132518 4.802646 2.610992 5.922943 3.443850 4.681505 2.163816 6.216271 3.919601 3.895541 1.090312 7.003968 6.983037 3.420546 2.165431 8.352258 8.334864 8.941064 6.612269 4.649045 4.990060 0.000000 3.579868 2.694227 4.400018 3.440651 4.555019 3.417259 4.918573 2.168979 3.357827 5.683242 6.230106 1.088823 3.433356 6.829424 7.062216 2.166647 3.898192 3.416829 4.620237 5.119767 5.863199 6.732605 0.000000 3.700628 2.685761 4.428794 3.549902 4.455819 3.409730 4.868773 2.169007 3.405708 5.495662 6.152893 3.433318 1.088691 6.634389 6.919961 3.898060 2.166378 3.416641 4.749860 5.209986 5.626516 6.693387 4.329152 0.000000 7.795285 5.877668 5.290054 5.206505 3.420853 4.677318 3.879112 7.181676 6.048414 2.151674 3.401644 7.971529 7.844116 1.087948 2.162244 9.265024 9.156569 9.797722 4.838980 8.168881 2.465515 4.315921 7.726324 7.493762 0.000000 7.248082 6.128805 4.565952 6.371465 3.918048 5.400927 3.412709 7.582375 5.718570 3.408013 2.151096 8.394807 8.315067 2.164382 1.090184 9.769023 9.701175 10.355701 6.514994 7.065459 4.300877 2.504330 8.086904 7.940318 2.482537 0.000000 4.979927 4.624726 6.577795 5.096776 6.781377 5.441100 7.224000 3.398968 5.356326 7.871662 8.589799 2.154927 3.898594 9.118676 9.436310 1.089158 3.411966 2.160291 6.136769 6.616931 7.879428 9.068543 2.492872 4.987171 9.977351 10.485762 0.000000 5.068738 4.619801 6.597617 5.169362 6.714853 5.435602 7.190365 3.399012 5.387043 7.736929 8.534280 3.898617 2.154925 8.973371 9.330456 3.411905 1.089137 2.160258 6.232552 6.688609 7.704295 9.040019 4.987279 2.492677 9.798123 10.373354 4.309963 0.000000 5.584024 5.328276 7.434493 5.779143 7.622080 6.204832 8.115395 3.867707 6.123973 8.699415 9.523244 3.410372 3.410314 10.000298 10.369729 2.158686 2.158698 1.088419 6.811269 7.277476 8.632861 10.015907 4.314430 4.314195 10.845058 11.442692 2.485953 2.485854 0.000000 6.925213 4.319119 6.178962 2.069338 4.185272 3.273097 5.563198 4.394289 5.633373 4.137339 6.610239 4.812011 4.695025 5.440453 6.552257 5.464956 5.363054 5.718151 1.108220 8.406363 3.338567 7.624933 5.003280 4.806079 5.776002 7.543271 6.091569 5.929021 6.494052 0.000000 6.780735 4.206702 5.668364 2.115862 3.577623 2.987900 4.912058 4.628837 5.339338 3.405458 5.827589 4.824083 5.390284 4.608728 5.695618 5.740709 6.219514 6.377138 1.105541 8.089510 2.698866 6.842320 4.621430 5.622313 4.941469 6.645884 6.220857 6.991418 7.241161 1.783760 0.000000 6.807156 4.171767 5.395873 2.178543 3.041615 2.780160 4.453733 4.811541 5.226846 2.548482 5.249115 5.476683 5.259024 3.746468 4.960480 6.445919 6.263665 6.796596 1.105666 8.008174 1.609999 6.318991 5.517945 5.132901 4.005148 5.890991 7.152962 6.859710 7.710282 1.790130 1.794057 0.000000 2.433045 4.344196 2.860592 6.549148 5.242009 5.398068 4.147616 5.010467 3.026301 6.480017 4.659927 5.738324 5.387755 6.807936 6.015879 6.673779 6.377856 6.956204 7.851781 1.099317 7.371065 4.227174 5.852088 5.227138 7.867139 6.634568 7.408887 6.929950 7.854605 8.553855 8.317052 8.000296 0.000000 2.433250 4.344578 2.823672 6.502852 5.234917 5.375179 4.128841 5.027919 3.012034 6.492887 4.646360 5.372921 5.798083 6.824366 6.020082 6.380125 6.738796 6.995157 7.786904 1.099727 7.394745 4.199865 5.176058 5.929445 7.892805 6.639913 6.913935 7.493837 7.898284 8.571889 8.025471 8.062922 1.768306 0.000000 2.379910 4.949890 4.009367 7.237508 6.372403 6.231665 5.412079 5.215537 3.761901 7.711985 6.081439 5.568989 5.641619 8.183219 7.462002 6.263654 6.327829 6.611235 8.634840 1.096983 8.531789 5.674751 5.647679 5.770563 9.265760 8.123128 6.815361 6.919404 7.372624 9.261604 9.005809 8.983455 1.789873 1.789833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4981003 0.2496743 0.1774609</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3629 -0.3527 -0.3461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3608 0.4234 -6.7841 -2.3629 -0.3527 -0.3461</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.5999 10.1643 67.8323 27.3990 -31.9104 16.5881 -12.3912 -15.8378 18.0770 -3.0678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4677.8304 -2354.4253 -409.1496 71.8995 -1.9642 -207.7060 53.0044 55.7669 83.1141 -1259.8062 -953.7105 -517.0102 33.7779 22.8010 -5.0841</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>
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                                 z3="-0.388596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.517823"
                                 y3="-0.01395"
                                 z3="-0.17092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N"
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                                 x3="0.967354"
                                 y3="1.864507"
                                 z3="-0.383644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.100172"
                                 y3="-2.245276"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.913163"
                                 y3="-0.431962"
                                 z3="-0.140527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.065563"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
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                           <atom elementType="C"
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                                 y3="-0.634971"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.766778"
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                           <atom elementType="C"
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                                 z3="-0.597413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.25629999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.741150 0.000000 2.735226 2.404081 0.000000 5.035431 2.316141 4.209217 0.000000 4.630604 2.466850 2.495482 2.564373 0.000000 4.137559 1.460258 2.923939 1.305054 1.490817 0.000000 4.042668 2.775032 1.405473 3.792076 1.440330 2.526995 0.000000 2.948618 1.459020 3.713952 2.665772 3.811960 2.499006 4.233046 0.000000 1.834223 1.393885 1.317307 3.612073 2.797656 2.495277 2.333393 2.474893 0.000000 6.050369 3.809228 3.764845 3.163473 1.424365 2.560509 2.455935 5.045077 4.216790 0.000000 5.144662 4.195251 2.415327 5.025555 2.479220 3.833330 1.421389 5.652156 3.611900 2.822209 0.000000 3.527061 2.478541 4.549745 3.336950 4.624472 3.349449 5.070605 1.411377 3.346862 5.763831 6.449721 0.000000 3.454012 2.482886 4.525429 3.301226 4.672302 3.360699 5.088692 1.411452 3.314854 5.855755 6.480629 2.454721 0.000000 6.822320 4.929936 4.237362 4.564853 2.468472 3.849097 2.833529 6.271400 5.026648 1.407502 2.441558 6.994170 7.087997 0.000000 6.439639 5.086643 3.712081 5.339782 2.859338 4.349623 2.454960 6.527847 4.785882 2.448595 1.404005 7.291494 7.356328 1.418151 0.000000 4.406693 3.770726 5.863665 4.357638 5.970719 4.615035 6.450063 2.438959 4.602614 7.069308 7.840708 1.411840 2.830153 8.343418 8.685172 0.000000 4.347475 3.773111 5.844268 4.330583 6.007649 4.623101 6.463920 2.438348 4.578746 7.144369 7.865781 2.829114 1.411754 8.422086 8.739408 2.449833 0.000000 4.759713 4.275046 6.412948 4.776278 6.559155 5.137222 7.046906 2.816294 5.106591 7.675263 8.463856 2.448837 2.449420 8.980418 9.330948 1.414578 1.414635 0.000000 6.468641 3.732685 5.333356 1.462198 3.189933 2.471352 4.604360 4.096471 4.947057 3.125715 5.600991 4.631929 4.590205 4.466032 5.550657 5.520157 5.485687 5.899933 0.000000 1.881734 4.136900 2.857701 6.420713 5.299413 5.305113 4.238976 4.724880 2.818760 6.617044 4.884392 5.294162 5.232096 7.035276 6.284961 6.230687 6.177123 6.625262 7.763484 0.000000 6.716349 4.221203 4.669979 2.928662 2.186824 2.800852 3.452529 5.247193 4.909087 1.089450 3.911234 5.880092 5.998624 2.150699 3.424696 7.085665 7.184361 7.664917 2.415088 7.484403 0.000000 5.141532 4.775101 2.589218 5.935781 3.454239 4.683972 2.157934 6.194113 3.902030 3.915914 1.094184 6.977805 6.989387 3.446449 2.187845 8.347461 8.356684 8.959715 6.624263 4.481854 5.005088 0.000000 3.767034 2.686782 4.433403 3.516797 4.452255 3.385214 4.859716 2.171192 3.409376 5.514989 6.151298 1.094777 3.440545 6.667026 6.944801 2.186669 3.923773 3.447019 4.718335 5.322844 5.663233 6.677643 0.000000 3.647399 2.694540 4.390597 3.455997 4.539879 3.404836 4.893871 2.171578 3.355103 5.683397 6.209318 3.440664 1.094604 6.839955 7.065101 3.924635 2.186502 3.447307 4.644712 5.215321 5.878246 6.700189 4.334265 0.000000 7.905990 5.916106 5.332225 5.253991 3.455055 4.727926 3.928560 7.202286 6.100693 2.169517 3.434702 7.881916 7.995916 1.095071 2.184586 9.201262 9.299020 9.842199 4.871316 8.123087 2.467597 4.357743 7.531486 7.740784 0.000000 7.314486 6.147977 4.584922 6.422165 3.954843 5.445083 3.446949 7.597057 5.747224 3.440994 2.170654 8.348408 8.415434 2.184521 1.095514 9.748327 9.805511 10.406153 6.559820 6.945644 4.325400 2.528913 7.967118 8.091335 2.519207 0.000000 5.158736 4.650731 6.637257 5.139490 6.729535 5.427952 7.209069 3.431752 5.424275 7.767384 8.561531 2.174748 3.925607 9.021852 9.378949 1.095454 3.443385 2.181038 6.197091 6.895221 7.745875 9.056775 2.518909 5.020074 9.847202 10.424963 0.000000 5.069731 4.654525 6.607502 5.098452 6.787851 5.440200 7.231553 3.431222 5.388967 7.888439 8.602790 3.924584 2.174493 9.150875 9.468349 3.443176 1.095471 2.180762 6.142014 6.810214 7.905508 9.072530 5.019229 2.518538 10.008989 10.520158 4.349742 0.000000 5.689306 5.370755 7.486276 5.763189 7.641752 6.206295 8.142135 3.912037 6.174502 8.730263 9.558511 3.441323 3.441554 10.050562 10.423551 2.180116 2.179908 1.095744 6.790909 7.521010 8.671187 10.043230 4.354238 4.354016 10.893467 11.500102 2.512819 2.511959 0.000000 7.050139 4.378984 6.237970 2.088128 4.241253 3.324343 5.626850 4.399964 5.693830 4.223147 6.677092 4.816395 4.688004 5.545438 6.648373 5.447764 5.335395 5.685848 1.103632 8.495240 3.457691 7.684109 5.032543 4.812296 5.887552 7.652131 6.078950 5.898613 6.455132 0.000000 6.934474 4.219208 5.615118 2.151000 3.339231 2.908800 4.758378 4.684817 5.351918 2.993807 5.618527 4.989197 5.405361 4.231012 5.411386 5.931538 6.285353 6.519834 1.111462 8.138430 2.138155 6.670810 4.836022 5.569082 4.507950 6.367965 6.463919 7.032113 7.402858 1.781416 0.000000 6.860313 4.184468 5.449278 2.160911 3.193118 2.843020 4.572832 4.737788 5.249729 2.864394 5.402326 5.488137 5.074713 4.065072 5.202314 6.416998 6.068331 6.674785 1.111587 8.006030 2.117965 6.443498 5.624559 4.890333 4.372657 6.150915 7.172191 6.610997 7.579332 1.786374 1.794681 0.000000 2.477172 4.321308 2.741596 6.492835 5.170869 5.337011 4.020578 5.069296 2.984174 6.423032 4.517170 5.870473 5.425448 6.734506 5.906058 6.857428 6.480351 7.127611 7.762002 1.098225 7.337020 4.041347 5.977826 5.184523 7.807814 6.508450 7.623914 7.014958 8.052906 8.532354 8.201489 7.852163 0.000000 2.477004 4.309667 2.738478 6.517908 5.147371 5.337803 3.998823 5.057920 2.977646 6.379032 4.482006 5.470119 5.806335 6.679768 5.856409 6.515980 6.799209 7.114794 7.799838 1.098259 7.288020 4.011716 5.275632 5.877726 7.744384 6.454434 7.080397 7.539458 8.040033 8.604899 8.028165 8.074646 1.796969 0.000000 2.413236 5.003393 3.951247 7.314922 6.366638 6.267455 5.338508 5.361278 3.774298 7.702443 5.966112 5.811811 5.742059 8.136465 7.368675 6.561559 6.498856 6.876635 8.700113 1.101673 8.548795 5.503076 5.895409 5.775480 9.223798 7.996527 7.158923 7.057837 7.666878 9.370326 9.101739 8.982741 1.816935 1.816899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4833568 0.2485742 0.1750507</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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10629 LenP2D= 33964.</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= 238 RedAO= T EigKep= 6.21D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35.</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">-1179.49407690907</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.37606238233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118014526747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.73229555745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356233175124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.76549910561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033203548163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85122652125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085727415640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85628091884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005054397588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85704250267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000761583824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85724288322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200380551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85728044822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037565007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85732532205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044873827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733032887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005006815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85732822497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002103896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733106882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002843854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733118680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733118844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733118851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733118856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85733118859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1179.85733119</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.175560037596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.968758597522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.010854783435e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.38235574e-01 -4.90531706e-02 -2.70877650e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036786013 -0.005836648 0.001000266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007079119 0.006764154 -0.000343884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008817550 0.001292334 0.000296000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949983 -0.010118650 0.002082750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046388 -0.005924938 0.000528213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011108234 0.009058651 -0.000973726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013367328 0.015362319 -0.000507678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015917503 -0.002251264 0.000488084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010339211 -0.009259990 -0.000260159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000909434 -0.015596719 0.000972820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006627091 0.006173368 0.000440471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451162 0.001010127 0.001248446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004439898 0.001037673 -0.001145261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010708355 -0.002004582 -0.001034403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013326016 0.000034145 -0.000578533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004693881 -0.000534431 0.009841789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638303 -0.002296418 -0.009650040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009371422 -0.002724819 0.000051431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007539952 -0.005279960 -0.005095644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020964903 0.023811344 -0.001519328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004318707 0.007027016 0.001261067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001838338 0.002264556 -0.000134588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803069 0.001232765 0.002189387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002979318 0.000935787 -0.002470870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003559042 -0.003439436 -0.000194678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003374873 0.001781114 -0.000210162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002294203 -0.000335010 0.003765851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002222631 -0.000900581 -0.003765046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004821877 -0.001408714 0.000028366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999136 -0.000480721 0.002023169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002009162 -0.000104080 0.001940030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002981755 -0.005724981 -0.000313467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012678 -0.001224082 -0.001649354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062645 -0.001147225 0.001515356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714831 -0.001192104 0.000173325</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036786013</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007060755</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">-1179.86990898841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992263744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013649028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992261862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992273886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992276453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992276658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86992276668</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">-1179.86992276670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-1179.86992277</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.174845761231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.942277811106e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.998024472773e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-88.097902 -14.055644 -13.990805 -13.975200 -10.000690 -9.984385 -9.949723 -9.948400 -9.927821 -9.916676 -9.915367 -9.914165 -9.913705 -9.910039 -9.909852 -9.909805 -9.909558 -9.908986 -9.908824 -9.905864 -7.698842 -5.722251 -5.716624 -5.708353 -0.925948 -0.853282 -0.821053 -0.777377 -0.768573 -0.728435 -0.697542 -0.679441 -0.678986 -0.673319 -0.644560 -0.608780 -0.589655 -0.553499 -0.552518 -0.548187 -0.535057 -0.500450 -0.491089 -0.455805 -0.439604 -0.428245 -0.422697 -0.415502 -0.405002 -0.393588 -0.391067 -0.388818 -0.386635 -0.380675 -0.377450 -0.367079 -0.359686 -0.347192 -0.329189 -0.328177 -0.326683 -0.321350 -0.316227 -0.308977 -0.299461 -0.291774 -0.255527 -0.233768 -0.231842 -0.226074 -0.216981 -0.205174 -0.184844 -0.180402 -0.067832 -0.057338 -0.045663 -0.038202 -0.009038 0.005707 0.020871 0.028154 0.084448 0.086756 0.089954 0.105429 0.111703 0.117040 0.119718 0.129214 0.130918 0.138853 0.142609 0.146943 0.148257 0.154072 0.160913 0.168439 0.168611 0.183094 0.194433 0.195393 0.201061 0.207624 0.212268 0.218328 0.227309 0.236032 0.240075 0.247364 0.251174 0.259500 0.262289 0.265173 0.275056 0.277651 0.278926 0.288723 0.290079 0.292912 0.313095 0.318461 0.327902 0.332687 0.338255 0.342068 0.343530 0.353111 0.354994 0.362675 0.366465 0.370790 0.371954 0.375884 0.384787 0.389055 0.391975 0.400290 0.406703 0.409503 0.413892 0.419687 0.433653 0.438703 0.450264 0.453392 0.465511 0.474527 0.481008 0.484900 0.491308 0.510932 0.521708 0.527816 0.545506 0.558474 0.579316 0.593621 0.598436 0.607687 0.615544 0.621004 0.626658 0.637930 0.650703 0.654856 0.659385 0.680706 0.686341 0.703947 0.723023 0.730078 0.755308 0.770671 0.801404 0.819656 0.835027 0.845022 0.857477 0.893567 0.912409 0.918870 0.926289 0.928739 0.950242 0.958492 0.973596 0.976888 1.001181 1.014465 1.030632 1.041312 1.071777 1.074365 1.077758 1.080727 1.097606 1.123641 1.126734 1.145908 1.165864 1.169746 1.202001 1.219211 1.233951 1.265131 1.293049 1.336875 1.411810 1.460964 1.490680 1.508954 1.538077 1.584180 5.140985 5.145052 5.262574 7.439784 22.285234 22.365758 22.453796 22.522081 22.538635 22.552346 22.559535 22.567836 22.586657 22.624893 22.639744 22.668654 22.679964 22.704204 22.773842 22.779754 31.543010 31.572093 31.604138 191.695923</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">121.096069 22.044396 22.044549 22.045958 15.956445 15.956644 15.955793 15.954205 15.953325 15.956170 15.957554 15.954158 15.955712 15.954328 15.954705 15.955394 15.955961 15.956106 15.956146 15.954022 18.392844 17.452575 17.461257 17.472884 1.833919 1.946489 1.868131 1.554348 1.656675 1.859472 1.662966 1.725189 1.615478 1.689136 1.625093 1.658619 1.574853 1.783097 1.456533 1.640253 1.648128 1.288537 1.355162 1.457666 1.416757 1.437793 1.277158 1.398147 1.379373 1.377840 1.165296 1.333341 1.280094 1.019969 1.172700 1.083006 1.245432 1.325136 1.057023 1.231986 1.421608 1.441049 1.425191 1.312536 1.318852 1.808646 1.304327 1.379707 1.220079 1.193373 1.847146 1.836909 1.834621 1.680845 1.592420 1.625263 1.489403 1.404343 1.734308 2.017423 2.492307 1.850132 1.440678 1.284520 1.718224 1.523109 1.105698 1.738093 1.205168 1.304290 1.209464 1.127040 1.227269 1.239824 1.219994 1.979658 1.368290 1.350879 0.978591 1.435014 1.672817 1.534996 1.389211 1.692418 1.582198 0.933092 1.072646 1.514632 1.333177 1.409290 1.270861 1.390392 1.272819 1.443532 1.431085 1.307856 1.664794 1.615863 2.095968 1.326725 1.527578 1.707971 1.425235 1.386039 1.387570 1.554317 1.756984 1.769159 1.914144 1.669219 1.487828 1.649856 1.690043 1.528562 2.059923 1.602739 2.422986 1.874527 1.577996 2.044944 1.911552 2.119807 2.108385 2.362942 1.906680 1.941846 2.284836 1.920812 1.971711 1.676192 2.093138 2.768799 2.247651 2.233808 1.620871 2.375393 2.382570 2.318665 2.278531 2.150241 2.672065 3.352249 2.802748 2.205625 2.106370 2.077332 2.609521 2.583405 2.629050 2.148643 2.698681 2.387141 2.459919 2.496782 2.586826 2.429775 2.582086 2.699477 2.730187 2.814740 2.947400 2.951765 2.809306 2.957134 2.952305 2.928618 2.926491 2.715782 2.906342 2.965868 2.985055 3.056188 2.652582 2.545923 2.594092 2.554951 2.680482 2.719277 2.785816 2.756384 2.693930 2.653850 2.872826 2.813499 2.749356 2.705259 2.851180 2.700000 3.077273 3.159448 4.018884 3.028888 4.118595 4.069813 13.881909 13.837223 13.872694 29.777126 57.408141 57.407882 57.399641 57.408922 57.404937 57.395129 57.406126 57.395880 57.399323 57.404473 57.395078 57.396361 57.398468 57.394947 57.382753 57.381765 80.071454 80.068924 80.068074 495.255836</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.174845761231D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4477.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T15:04:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.306975 -0.289364 0.010222 -0.067888 0.224924 0.055997 0.081868 0.429496 -0.335461 -0.265639 -0.378197 -0.312701 -0.322723 -0.315906 -0.202679 -0.214155 -0.212278 -0.241267 -0.690115 -0.848998 0.193389 0.259510 0.250868 0.250331 0.232267 0.233918 0.230069 0.230042 0.231167 0.238008 0.234536 0.197189 0.278922 0.280631 0.247040</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="69">-9.98439 -9.94972 -9.94840 -9.92782 -9.91668 -9.91537 -9.91417 -9.91371 -9.91004 -9.90985 -9.90980 -9.90956 -9.90899 -9.90882 -9.90586 -7.69884 -5.72225 -5.71662 -5.70835 -0.92595 -0.85328 -0.82105 -0.77738 -0.76857 -0.72844 -0.69754 -0.67944 -0.67899 -0.67332 -0.64456 -0.60878 -0.58966 -0.55350 -0.55252 -0.54819 -0.53506 -0.50045 -0.49109 -0.45581 -0.43960 -0.42824 -0.42270 -0.41550 -0.40500 -0.39359 -0.39107 -0.38882 -0.38663 -0.38068 -0.37745 -0.36708 -0.35969 -0.34719 -0.32919 -0.32818 -0.32668 -0.32135 -0.31623 -0.30898 -0.29946 -0.29177 -0.25553 -0.23377 -0.23184 -0.22607 -0.21698 -0.20517 -0.18484 -0.18040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.06783 -0.05734 -0.04566 -0.03820 -0.00904 0.00571 0.02087 0.02815 0.08445 0.08676 0.08995 0.10543 0.11170 0.11704 0.11972 0.12921 0.13092 0.13885 0.14261 0.14694 0.14826 0.15407 0.16091 0.16844 0.16861 0.18309 0.19443 0.19539 0.20106 0.20762 0.21227 0.21833 0.22731 0.23603 0.24008 0.24736 0.25117 0.25950 0.26229 0.26517 0.27506 0.27765 0.27893 0.28872 0.29008 0.29291 0.31309 0.31846 0.32790 0.33269 0.33826 0.34207 0.34353 0.35311 0.35499 0.36268 0.36647 0.37079 0.37195 0.37588 0.38479 0.38906 0.39197 0.40029 0.40670 0.40950 0.41389 0.41969 0.43365 0.43870 0.45026 0.45339 0.46551 0.47453 0.48101 0.48490 0.49131 0.51093 0.52171 0.52782 0.54551 0.55847 0.57932 0.59362 0.59844 0.60769 0.61554 0.62100 0.62666 0.63793 0.65070 0.65486 0.65938 0.68071 0.68634 0.70395 0.72302 0.73008 0.75531 0.77067 0.80140 0.81966 0.83503 0.84502 0.85748 0.89357 0.91241 0.91887 0.92629 0.92874 0.95024 0.95849 0.97360 0.97689 1.00118 1.01446 1.03063 1.04131 1.07178 1.07436 1.07776 1.08073 1.09761 1.12364 1.12673 1.14591 1.16586 1.16975 1.20200 1.21921 1.23395 1.26513 1.29305 1.33687 1.41181 1.46096 1.49068 1.50895 1.53808 1.58418 5.14099 5.14505 5.26257 7.43978 22.28523 22.36576 22.45380 22.52208 22.53864 22.55235 22.55954 22.56784 22.58666 22.62489 22.63974 22.66865 22.67996 22.70420 22.77384 22.77975 31.54301 31.57209 31.60414 191.69592</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-88.09790 -14.05564 -13.99080 -13.97520 -10.00069 -9.98439 -9.94972 -9.94840 -9.92782 -9.91668 -9.91537 -9.91417 -9.91371 -9.91004 -9.90985 -9.90980 -9.90956 -9.90899 -9.90882 -9.90586 -7.69884 -5.72225 -5.71662 -5.70835 -0.92595 -0.85328 -0.82105 -0.77738 -0.76857 -0.72844 -0.69754 -0.67944 -0.67899 -0.67332 -0.64456 -0.60878 -0.58966 -0.55350 -0.55252 -0.54819 -0.53506 -0.50045 -0.49109 -0.45581 -0.43960 -0.42824 -0.42270 -0.41550 -0.40500 -0.39359 -0.39107 -0.38882 -0.38663 -0.38068 -0.37745 -0.36708 -0.35969 -0.34719 -0.32919 -0.32818 -0.32668 -0.32135 -0.31623 -0.30898 -0.29946 -0.29177 -0.25553 -0.23377 -0.23184 -0.22607 -0.21698 -0.20517 -0.18484 -0.18040 -0.06783 -0.05734 -0.04566 -0.03820 -0.00904 0.00571 0.02087 0.02815 0.08445 0.08676 0.08995 0.10543 0.11170 0.11704 0.11972 0.12921 0.13092 0.13885 0.14261 0.14694 0.14826 0.15407 0.16091 0.16844 0.16861 0.18309 0.19443 0.19539 0.20106 0.20762 0.21227 0.21833 0.22731 0.23603 0.24008 0.24736 0.25117 0.25950 0.26229 0.26517 0.27506 0.27765 0.27893 0.28872 0.29008 0.29291 0.31309 0.31846 0.32790 0.33269 0.33826 0.34207 0.34353 0.35311 0.35499 0.36268 0.36647 0.37079 0.37195 0.37588 0.38479 0.38906 0.39197 0.40029 0.40670 0.40950 0.41389 0.41969 0.43365 0.43870 0.45026 0.45339 0.46551 0.47453 0.48101 0.48490 0.49131 0.51093 0.52171 0.52782 0.54551 0.55847 0.57932 0.59362 0.59844 0.60769 0.61554 0.62100 0.62666 0.63793 0.65070 0.65486 0.65938 0.68071 0.68634 0.70395 0.72302 0.73008 0.75531 0.77067 0.80140 0.81966 0.83503 0.84502 0.85748 0.89357 0.91241 0.91887 0.92629 0.92874 0.95024 0.95849 0.97360 0.97689 1.00118 1.01446 1.03063 1.04131 1.07178 1.07436 1.07776 1.08073 1.09761 1.12364 1.12673 1.14591 1.16586 1.16975 1.20200 1.21921 1.23395 1.26513 1.29305 1.33687 1.41181 1.46096 1.49068 1.50895 1.53808 1.58418 5.14099 5.14505 5.26257 7.43978 22.28523 22.36576 22.45380 22.52208 22.53864 22.55235 22.55954 22.56784 22.58666 22.62489 22.63974 22.66865 22.67996 22.70420 22.77384 22.77975 31.54301 31.57209 31.60414 191.69592</array>
                        <matrix cols="238"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.250868 -0.279210 0.012515 -0.056705 0.211255 0.054588 0.070517 0.429477 -0.307815 -0.300393 -0.369886 -0.314312 -0.307532 -0.294677 -0.207132 -0.214509 -0.215680 -0.236262 -0.720650 -0.810659 0.245993 0.254601 0.244483 0.245523 0.228689 0.231634 0.226720 0.226666 0.227555 0.242463 0.215573 0.216772 0.281650 0.281213 0.236669</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.49538261e-01 -7.71191666e-02 5.43133652e-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">0.6343 -0.1960 0.1381</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6781</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.9715 -114.5918 -121.7444</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5207 0.3500 -0.9592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7977 0.1774 -6.9751 -1.5207 0.3500 -0.9592</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.0246 5.9664 68.1964 33.2568 -36.4826 23.5786 -11.0855 -16.1426 16.2577 -2.7620</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4689.4744 -2441.9016 -416.9727 63.6535 11.0348 -225.3711 70.9152 17.7287 105.0938 -1277.7516 -960.1926 -534.9377 25.0560 16.1207 -12.1842</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">-1179.8699228</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.481E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.092E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0539438,0.1319028,-5.1858466,-1.1306136,0.2602139,-0.7131581</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2495383 -0.0771192 0.0543134</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="-1.70509623"
                        y3="2.44712754"
                        z3="-0.38859561">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000042698 -0.000002242 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035981 0.000026868 -0.000049372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002641 -0.000002990 0.000003586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067856 -0.000089675 -0.000019910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002131 -0.000031440 -0.000011468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025534 0.000093518 0.000020844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005762 0.000037269 -0.000014544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004391 0.000002202 0.000008065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014556 -0.000060169 0.000030034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014229 0.000002679 0.000004494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008932 -0.000000871 0.000004175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016472 0.000004144 0.000008954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020408 0.000003393 0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007479 0.000012291 -0.000000811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006421 -0.000006837 -0.000010431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014654 0.000005745 0.000013222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015206 -0.000008050 0.000006941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007565 -0.000001951 -0.000007249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005543 -0.000027630 0.000024268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020685 0.000038849 -0.000005296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000022856 0.000025581 -0.000004593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005774 0.000000551 -0.000006122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004056 0.000000769 0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003615 0.000000620 -0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002034 -0.000004776 -0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000632 0.000003051 -0.000002787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000941 0.000001648 0.000003588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000049 -0.000002191 0.000003304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000344 -0.000001228 0.000007233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006917 -0.000002643 0.000023809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007366 -0.000020933 -0.000001656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000017514 0.000013910 -0.000014340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005829 -0.000002078 -0.000004716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005363 -0.000005351 -0.000003728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001109 -0.000002031 -0.000004346</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51782263"
                        y3="-0.01395003"
                        z3="-0.17091965"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.96735448"
                        y3="1.864507"
                        z3="-0.38364369"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.10017201"
                        y3="-2.24527577"
                        z3="-0.10944716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.91316278"
                        y3="-0.43196206"
                        z3="-0.14052724"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.54221401"
                        y3="-1.01762312"
                        z3="-0.13464485"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.06556298"
                        y3="0.99296973"
                        z3="-0.28507807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89827438"
                        y3="-0.48105324"
                        z3="-0.10087205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24097925"
                        y3="1.3450364"
                        z3="-0.31030669"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09134787"
                        y3="-1.22082524"
                        z3="-0.00491183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36386303"
                        y3="1.57054311"
                        z3="-0.31933519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52135026"
                        y3="-0.61569009"
                        z3="1.15834807"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.60322693"
                        y3="-0.76380218"
                        z3="-1.29053236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.37085229"
                        y3="-0.63497071"
                        z3="-0.03143402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5084818"
                        y3="0.76677829"
                        z3="-0.19669219"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.86736276"
                        y3="-1.03621632"
                        z3="1.22691072"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.94932353"
                        y3="-1.18295287"
                        z3="-1.21714989"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5831483"
                        y3="-1.31955051"
                        z3="0.04014843"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.91294733"
                        y3="-3.46065941"
                        z3="-0.09325859"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.81115038"
                        y3="4.09532419"
                        z3="-0.54744076"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.01835565"
                        y3="-2.29915245"
                        z3="0.13214242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43195916"
                        y3="2.65637186"
                        z3="-0.4358554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.95253356"
                        y3="-0.39790712"
                        z3="2.06804869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.09726913"
                        y3="-0.66146795"
                        z3="-2.2557739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25884004"
                        y3="-1.26657817"
                        z3="0.07687343"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.50426571"
                        y3="1.22276263"
                        z3="-0.22204821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.35551321"
                        y3="-1.14132249"
                        z3="2.20194014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.50117521"
                        y3="-1.40327188"
                        z3="-2.13746309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.62803849"
                        y3="-1.64497883"
                        z3="0.09450836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.23650653"
                        y3="-4.32743664"
                        z3="-0.18880639"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.47435847"
                        y3="-3.58821002"
                        z3="0.85747645"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.64553129"
                        y3="-3.51498225"
                        z3="-0.92752141"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.20161276"
                        y3="4.09816105"
                        z3="-1.46098032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16828018"
                        y3="4.25232169"
                        z3="0.32905373"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61262126"
                        y3="4.84953282"
                        z3="-0.59741287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.25629999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15N3S)]</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="-1.7051"
                        y3="2.44713"
                        z3="-0.3886"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51782"
                        y3="-0.01395"
                        z3="-0.17092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.96735"
                        y3="1.86451"
                        z3="-0.38364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.10017"
                        y3="-2.24528"
                        z3="-0.10945"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.91316"
                        y3="-0.43196"
                        z3="-0.14053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.54221"
                        y3="-1.01762"
                        z3="-0.13465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.06556"
                        y3="0.99297"
                        z3="-0.28508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.89827"
                        y3="-0.48105"
                        z3="-0.10087"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24098"
                        y3="1.34504"
                        z3="-0.31031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09135"
                        y3="-1.22083"
                        z3="-0.00491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.36386"
                        y3="1.57054"
                        z3="-0.31934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52135"
                        y3="-0.61569"
                        z3="1.15835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.60323"
                        y3="-0.7638"
                        z3="-1.29053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.37085"
                        y3="-0.63497"
                        z3="-0.03143"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.50848"
                        y3="0.76678"
                        z3="-0.19669"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.86736"
                        y3="-1.03622"
                        z3="1.22691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.94932"
                        y3="-1.18295"
                        z3="-1.21715"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.58315"
                        y3="-1.31955"
                        z3="0.04015"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.91295"
                        y3="-3.46066"
                        z3="-0.09326"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.81115"
                        y3="4.09532"
                        z3="-0.54744"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.01836"
                        y3="-2.29915"
                        z3="0.13214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.43196"
                        y3="2.65637"
                        z3="-0.43586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.95253"
                        y3="-0.39791"
                        z3="2.06805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.09727"
                        y3="-0.66147"
                        z3="-2.25577"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.25884"
                        y3="-1.26658"
                        z3="0.07687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.50427"
                        y3="1.22276"
                        z3="-0.22205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.35551"
                        y3="-1.14132"
                        z3="2.20194"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.50117"
                        y3="-1.40327"
                        z3="-2.13746"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.62804"
                        y3="-1.64498"
                        z3="0.09451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.23651"
                        y3="-4.32744"
                        z3="-0.18881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.47436"
                        y3="-3.58821"
                        z3="0.85748"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.64553"
                        y3="-3.51498"
                        z3="-0.92752"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.20161"
                        y3="4.09816"
                        z3="-1.46098"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.16828"
                        y3="4.25232"
                        z3="0.32905"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.61262"
                        y3="4.84953"
                        z3="-0.59741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H15N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.25629999999984</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/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/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-30256.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=000252907-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">000252907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000190 0.000053 0.131899 0.029242</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.276963e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1589.5376751632</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-1.705096"
                                 y3="2.447128"
                                 z3="-0.388596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.517823"
                                 y3="-0.01395"
                                 z3="-0.17092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.967354"
                                 y3="1.864507"
                                 z3="-0.383644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.100172"
                                 y3="-2.245276"
                                 z3="-0.109447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.913163"
                                 y3="-0.431962"
                                 z3="-0.140527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.542214"
                                 y3="-1.017623"
                                 z3="-0.134645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.065563"
                                 y3="0.99297"
                                 z3="-0.285078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.898274"
                                 y3="-0.481053"
                                 z3="-0.100872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.240979"
                                 y3="1.345036"
                                 z3="-0.310307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.091348"
                                 y3="-1.220825"
                                 z3="-0.004912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.363863"
                                 y3="1.570543"
                                 z3="-0.319335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.52135"
                                 y3="-0.61569"
                                 z3="1.158348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.603227"
                                 y3="-0.763802"
                                 z3="-1.290532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.370852"
                                 y3="-0.634971"
                                 z3="-0.031434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.508482"
                                 y3="0.766778"
                                 z3="-0.196692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.867363"
                                 y3="-1.036216"
                                 z3="1.226911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.949324"
                                 y3="-1.182953"
                                 z3="-1.21715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.583148"
                                 y3="-1.319551"
                                 z3="0.040148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.912947"
                                 y3="-3.460659"
                                 z3="-0.093259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.81115"
                                 y3="4.095324"
                                 z3="-0.547441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.018356"
                                 y3="-2.299152"
                                 z3="0.132142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.431959"
                                 y3="2.656372"
                                 z3="-0.435855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.952534"
                                 y3="-0.397907"
                                 z3="2.068049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.097269"
                                 y3="-0.661468"
                                 z3="-2.255774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.25884"
                                 y3="-1.266578"
                                 z3="0.076873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.504266"
                                 y3="1.222763"
                                 z3="-0.222048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.355513"
                                 y3="-1.141322"
                                 z3="2.20194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.501175"
                                 y3="-1.403272"
                                 z3="-2.137463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.628038"
                                 y3="-1.644979"
                                 z3="0.094508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.236507"
                                 y3="-4.327437"
                                 z3="-0.188806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.474358"
                                 y3="-3.58821"
                                 z3="0.857476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.645531"
                                 y3="-3.514982"
                                 z3="-0.927521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.201613"
                                 y3="4.098161"
                                 z3="-1.46098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.16828"
                                 y3="4.252322"
                                 z3="0.329054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.612621"
                                 y3="4.849533"
                                 z3="-0.597413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.25629999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.741150 0.000000 2.735226 2.404080 0.000000 5.035432 2.316142 4.209217 0.000000 4.630604 2.466850 2.495482 2.564373 0.000000 4.137559 1.460258 2.923939 1.305055 1.490817 0.000000 4.042668 2.775032 1.405473 3.792077 1.440331 2.526996 0.000000 2.948618 1.459019 3.713951 2.665772 3.811959 2.499006 4.233046 0.000000 1.834223 1.393885 1.317307 3.612073 2.797655 2.495277 2.333393 2.474892 0.000000 6.050369 3.809228 3.764846 3.163473 1.424365 2.560509 2.455935 5.045077 4.216789 0.000000 5.144662 4.195251 2.415327 5.025555 2.479219 3.833330 1.421389 5.652155 3.611900 2.822209 0.000000 3.527061 2.478541 4.549744 3.336950 4.624472 3.349449 5.070605 1.411377 3.346862 5.763830 6.449720 0.000000 3.454012 2.482885 4.525428 3.301226 4.672302 3.360699 5.088692 1.411452 3.314854 5.855756 6.480629 2.454721 0.000000 6.822319 4.929936 4.237362 4.564852 2.468471 3.849097 2.833529 6.271400 5.026647 1.407501 2.441558 6.994169 7.087997 0.000000 6.439639 5.086644 3.712081 5.339783 2.859338 4.349623 2.454960 6.527847 4.785882 2.448594 1.404006 7.291494 7.356328 1.418151 0.000000 4.406693 3.770726 5.863665 4.357638 5.970719 4.615035 6.450063 2.438960 4.602615 7.069309 7.840708 1.411841 2.830153 8.343418 8.685172 0.000000 4.347476 3.773111 5.844268 4.330584 6.007650 4.623101 6.463920 2.438349 4.578746 7.144370 7.865781 2.829114 1.411754 8.422086 8.739409 2.449833 0.000000 4.759714 4.275045 6.412948 4.776278 6.559155 5.137222 7.046906 2.816294 5.106591 7.675263 8.463856 2.448837 2.449419 8.980417 9.330948 1.414579 1.414634 0.000000 6.468641 3.732685 5.333355 1.462197 3.189933 2.471352 4.604360 4.096471 4.947056 3.125715 5.600990 4.631929 4.590205 4.466032 5.550657 5.520157 5.485686 5.899932 0.000000 1.881734 4.136900 2.857700 6.420713 5.299413 5.305113 4.238975 4.724880 2.818761 6.617044 4.884392 5.294162 5.232096 7.035275 6.284960 6.230687 6.177123 6.625262 7.763483 0.000000 6.716349 4.221203 4.669979 2.928663 2.186824 2.800852 3.452529 5.247193 4.909087 1.089450 3.911233 5.880092 5.998625 2.150698 3.424695 7.085665 7.184362 7.664916 2.415088 7.484402 0.000000 5.141532 4.775101 2.589219 5.935781 3.454239 4.683972 2.157934 6.194113 3.902030 3.915914 1.094184 6.977805 6.989387 3.446450 2.187845 8.347461 8.356685 8.959714 6.624263 4.481853 5.005088 0.000000 3.767035 2.686783 4.433403 3.516797 4.452256 3.385214 4.859717 2.171192 3.409376 5.514989 6.151299 1.094777 3.440545 6.667026 6.944802 2.186669 3.923774 3.447019 4.718335 5.322844 5.663234 6.677643 0.000000 3.647399 2.694540 4.390596 3.455997 4.539880 3.404836 4.893871 2.171578 3.355102 5.683397 6.209318 3.440664 1.094604 6.839955 7.065101 3.924635 2.186503 3.447307 4.644711 5.215321 5.878246 6.700189 4.334266 0.000000 7.905990 5.916106 5.332225 5.253991 3.455054 4.727925 3.928560 7.202286 6.100692 2.169517 3.434701 7.881916 7.995916 1.095071 2.184585 9.201263 9.299020 9.842199 4.871316 8.123087 2.467596 4.357743 7.531486 7.740784 0.000000 7.314486 6.147978 4.584923 6.422165 3.954843 5.445083 3.446949 7.597057 5.747224 3.440995 2.170654 8.348408 8.415435 2.184522 1.095514 9.748328 9.805512 10.406153 6.559820 6.945644 4.325400 2.528914 7.967119 8.091335 2.519207 0.000000 5.158736 4.650731 6.637256 5.139490 6.729535 5.427952 7.209069 3.431752 5.424274 7.767384 8.561531 2.174748 3.925607 9.021851 9.378949 1.095454 3.443385 2.181038 6.197091 6.895221 7.745875 9.056774 2.518909 5.020074 9.847202 10.424963 0.000000 5.069731 4.654525 6.607501 5.098452 6.787852 5.440200 7.231553 3.431222 5.388967 7.888439 8.602790 3.924584 2.174493 9.150875 9.468349 3.443176 1.095471 2.180761 6.142013 6.810214 7.905508 9.072530 5.019229 2.518538 10.008989 10.520158 4.349742 0.000000 5.689306 5.370755 7.486275 5.763189 7.641751 6.206295 8.142135 3.912037 6.174502 8.730262 9.558511 3.441323 3.441553 10.050561 10.423551 2.180116 2.179907 1.095743 6.790908 7.521010 8.671187 10.043229 4.354237 4.354015 10.893466 11.500102 2.512819 2.511959 0.000000 7.050140 4.378984 6.237970 2.088128 4.241254 3.324343 5.626850 4.399965 5.693830 4.223147 6.677092 4.816395 4.688004 5.545438 6.648373 5.447765 5.335396 5.685848 1.103632 8.495240 3.457692 7.684109 5.032544 4.812296 5.887552 7.652131 6.078951 5.898613 6.455133 0.000000 6.934474 4.219208 5.615118 2.151000 3.339231 2.908799 4.758378 4.684816 5.351917 2.993807 5.618527 4.989196 5.405360 4.231012 5.411386 5.931538 6.285353 6.519833 1.111462 8.138429 2.138156 6.670810 4.836022 5.569081 4.507951 6.367966 6.463918 7.032113 7.402857 1.781415 0.000000 6.860313 4.184468 5.449278 2.160910 3.193117 2.843020 4.572832 4.737787 5.249728 2.864394 5.402325 5.488136 5.074713 4.065072 5.202314 6.416998 6.068331 6.674784 1.111586 8.006029 2.117965 6.443498 5.624559 4.890332 4.372657 6.150915 7.172191 6.610996 7.579331 1.786374 1.794680 0.000000 2.477171 4.321308 2.741596 6.492835 5.170869 5.337011 4.020578 5.069295 2.984174 6.423032 4.517170 5.870473 5.425448 6.734506 5.906059 6.857427 6.480352 7.127611 7.762001 1.098224 7.337019 4.041347 5.977825 5.184523 7.807814 6.508450 7.623913 7.014957 8.052906 8.532355 8.201489 7.852163 0.000000 2.477004 4.309667 2.738478 6.517908 5.147371 5.337803 3.998823 5.057920 2.977647 6.379032 4.482006 5.470120 5.806335 6.679768 5.856409 6.515980 6.799210 7.114794 7.799838 1.098259 7.288020 4.011716 5.275632 5.877726 7.744384 6.454434 7.080397 7.539458 8.040033 8.604900 8.028165 8.074646 1.796969 0.000000 2.413236 5.003393 3.951246 7.314922 6.366639 6.267455 5.338508 5.361278 3.774299 7.702443 5.966112 5.811811 5.742059 8.136465 7.368675 6.561559 6.498857 6.876635 8.700112 1.101673 8.548795 5.503076 5.895410 5.775481 9.223798 7.996527 7.158923 7.057837 7.666878 9.370326 9.101739 8.982741 1.816935 1.816899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15N3S</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="-1.360692"
                                 y3="2.488439"
                                 z3="-0.024003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.378772"
                                 y3="-0.070694"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.25572"
                                 y3="1.691514"
                                 z3="-0.051577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.056212"
                                 y3="-2.342653"
                                 z3="-0.116218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.009969"
                                 y3="-0.686463"
                                 z3="0.009785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.596228"
                                 y3="-1.157054"
                                 z3="-0.03938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.278685"
                                 y3="0.728307"
                                 z3="-0.017938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.793183"
                                 y3="-0.427888"
                                 z3="0.024336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.008584"
                                 y3="1.268009"
                                 z3="-0.027248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.118872"
                                 y3="-1.577032"
                                 z3="0.087492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.619708"
                                 y3="1.199062"
                                 z3="0.001889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.440258"
                                 y3="-0.612053"
                                 z3="1.265047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.50425"
                                 y3="-0.555757"
                                 z3="-1.188194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.441737"
                                 y3="-1.09714"
                                 z3="0.115597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.69411"
                                 y3="0.297467"
                                 z3="0.065275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.816566"
                                 y3="-0.925661"
                                 z3="1.29188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.880589"
                                 y3="-0.86838"
                                 z3="-1.156447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.538511"
                                 y3="-1.053463"
                                 z3="0.08213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.767921"
                                 y3="-3.617573"
                                 z3="-0.194131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.334702"
                                 y3="4.065739"
                                 z3="-0.043789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.957381"
                                 y3="-2.653341"
                                 z3="0.136278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.776677"
                                 y3="2.281573"
                                 z3="-0.025849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.866739"
                                 y3="-0.515136"
                                 z3="2.192527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.980061"
                                 y3="-0.417762"
                                 z3="-2.139162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.274442"
                                 y3="-1.805648"
                                 z3="0.177236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.723701"
                                 y3="0.671364"
                                 z3="0.082451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.323349"
                                 y3="-1.068648"
                                 z3="2.252476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.437276"
                                 y3="-0.968346"
                                 z3="-2.094616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.60685"
                                 y3="-1.295991"
                                 z3="0.104175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.024891"
                                 y3="-4.415869"
                                 z3="-0.363352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.305674"
                                 y3="-3.866416"
                                 z3="0.746213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.503746"
                                 y3="-3.664194"
                                 z3="-1.026003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.28406"
                                 y3="4.092298"
                                 z3="-0.950721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.308115"
                                 y3="4.098904"
                                 z3="0.846075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.071982"
                                 y3="4.884308"
                                 z3="-0.036872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.25629999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3S/c1-17-15-13-10-6-7-11-14(13)18-16(20-2)19(15)12-8-4-3-5-9-12/h3-11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,18,16,17,14,15,12,13,10,11,8,5,7,6,9,4,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:35SNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s3s5;s2;s1s2s3;s5;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4833568 0.2485742 0.1750508</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= 11935 NPrTT= 60495 LenC2= 10629 LenP2D= 33964.</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= 238 RedAO= T EigKep= 6.21D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35.</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">-1179.51397112276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.29894361764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.215027505116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.74902338155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450079763908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.78263858146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033615199909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.85779433209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075155750631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86758038604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009786053953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86965898640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002078600358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86984566679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186680390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86988412141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038454614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987292441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011196995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987256723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000357180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987349997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000932741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987359595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987370247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987370908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987370921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987370926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1179.86987370931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1179.86987371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.174845997618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.942278195171e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.998024648681e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295775.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 7.20D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.68D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.11D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.11D-04 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.31D-07 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.71D-11 5.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.55D-15 7.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 108 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 222.72 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">307.867 4.834 232.651 2.084 -1.166 127.655</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">578.371 31.942 457.333 6.394 -3.877 245.789</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">PT3124S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T15:17:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-88.09790 -14.05564 -13.99081 -13.97521 -10.00069 -9.98438 -9.94972 -9.94840 -9.92781 -9.91667 -9.91537 -9.91416 -9.91370 -9.91003 -9.90985 -9.90980 -9.90955 -9.90898 -9.90882 -9.90586 -7.69884 -5.72225 -5.71662 -5.70835 -0.92595 -0.85328 -0.82105 -0.77737 -0.76857 -0.72843 -0.69754 -0.67944 -0.67898 -0.67332 -0.64456 -0.60878 -0.58965 -0.55350 -0.55252 -0.54818 -0.53506 -0.50044 -0.49108 -0.45580 -0.43960 -0.42824 -0.42270 -0.41550 -0.40500 -0.39359 -0.39107 -0.38882 -0.38664 -0.38068 -0.37745 -0.36708 -0.35969 -0.34719 -0.32918 -0.32818 -0.32668 -0.32135 -0.31623 -0.30898 -0.29946 -0.29177 -0.25553 -0.23377 -0.23184 -0.22607 -0.21698 -0.20517 -0.18485 -0.18040</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.06783 -0.05734 -0.04566 -0.03819 -0.00905 0.00570 0.02088 0.02815 0.08446 0.08675 0.08996 0.10543 0.11170 0.11703 0.11972 0.12922 0.13092 0.13886 0.14261 0.14694 0.14826 0.15407 0.16091 0.16844 0.16861 0.18309 0.19441 0.19539 0.20105 0.20762 0.21228 0.21833 0.22730 0.23602 0.24008 0.24738 0.25117 0.25950 0.26229 0.26518 0.27507 0.27762 0.27893 0.28873 0.29008 0.29288 0.31312 0.31845 0.32786 0.33268 0.33826 0.34209 0.34353 0.35311 0.35501 0.36269 0.36648 0.37080 0.37201 0.37591 0.38480 0.38903 0.39200 0.40032 0.40673 0.40948 0.41392 0.41969 0.43365 0.43871 0.45028 0.45342 0.46552 0.47452 0.48101 0.48489 0.49128 0.51094 0.52171 0.52780 0.54550 0.55851 0.57936 0.59363 0.59846 0.60768 0.61554 0.62101 0.62666 0.63791 0.65070 0.65484 0.65941 0.68070 0.68634 0.70392 0.72301 0.73012 0.75529 0.77069 0.80135 0.81964 0.83501 0.84505 0.85748 0.89355 0.91241 0.91888 0.92630 0.92875 0.95026 0.95849 0.97358 0.97689 1.00116 1.01444 1.03053 1.04130 1.07178 1.07436 1.07775 1.08072 1.09761 1.12362 1.12674 1.14591 1.16589 1.16978 1.20199 1.21921 1.23395 1.26511 1.29305 1.33690 1.41179 1.46097 1.49068 1.50895 1.53807 1.58416 5.14098 5.14503 5.26258 7.43978 22.28524 22.36576 22.45380 22.52208 22.53864 22.55235 22.55954 22.56783 22.58666 22.62489 22.63975 22.66866 22.67996 22.70421 22.77385 22.77976 31.54301 31.57209 31.60413 191.69593</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.250914 -0.279103 0.012561 -0.056784 0.211292 0.054770 0.070409 0.429442 -0.307831 -0.300515 -0.369869 -0.314277 -0.307463 -0.294766 -0.207094 -0.214494 -0.215707 -0.236261 -0.720639 -0.810738 0.246039 0.254602 0.244437 0.245478 0.228714 0.231621 0.226701 0.226665 0.227556 0.242479 0.215565 0.216768 0.281644 0.281208 0.236676</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.250914 -0.279103 0.012561 -0.056784 0.211292 0.054770 0.070409 0.429442 -0.307831 -0.054477 -0.115267 -0.069840 -0.061985 -0.066052 0.024527 0.012206 0.010959 -0.008704 -0.045827 -0.011210</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.41760538e-01 -1.01348944e-01 4.90955597e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07867143e+02 4.83362526e+00 2.32650652e+02 2.08438352e+00 -1.16593338e+00 1.27655149e+02</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">-8.6051 -6.7121 -0.0010 0.0011 0.0021 1.7655 15.6873 39.3678 53.3735</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">15.1194 39.2525 53.3420 64.5689 66.2064 94.2995 116.3479 141.1602 156.2625 210.4694 219.4710 243.6972 253.6505 264.4722 281.0084 282.4638 327.0246 353.2460 406.1003 407.9573 460.2534 468.2023 508.1678 529.7725 552.5580 586.2668 610.3852 622.8494 637.8339 659.4188 665.8219 677.5954 695.6493 749.4667 770.0969 777.4628 789.7620 841.6535 844.7991 878.0592 904.9506 922.3997 953.9994 974.0425 980.7406 986.7950 990.5698 990.6565 993.9593 1002.8819 1019.9915 1029.5712 1059.4502 1063.4911 1076.1701 1104.8891 1142.9681 1167.9887 1171.4362 1177.0832 1208.3267 1214.7632 1242.3664 1286.0441 1306.8012 1311.8144 1338.5559 1369.7106 1381.2403 1411.8292 1429.4495 1436.9280 1443.4183 1450.2687 1457.6909 1474.2160 1478.2333 1494.8160 1529.6879 1563.9404 1598.1669 1607.5694 1610.7796 1631.3693 2915.5013 2988.8321 3024.3352 3055.1230 3128.5460 3133.7123 3139.1416 3149.3488 3151.7873 3152.4478 3161.3167 3162.1894 3169.5607 3171.0911 3211.2454</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.1898 3.8029 4.0768 4.8812 3.7006 2.1099 1.4760 4.0504 5.0840 3.3201 4.0108 4.3259 3.1349 1.5135 5.2769 3.8185 4.4601 8.9849 4.4513 2.8174 4.2588 4.5927 5.9128 3.9073 7.0107 8.2918 6.7104 7.0253 5.4879 7.0758 5.4485 6.2084 1.8637 2.4203 1.4246 3.5230 3.6347 5.8695 1.2491 1.5174 7.1847 1.4573 1.3856 1.3743 1.1876 1.6270 3.2136 1.3431 1.3531 5.6095 2.6451 2.3104 2.1229 1.3488 1.5235 2.1193 1.6736 1.2235 1.0546 1.1157 2.1033 4.4539 4.4758 1.7052 1.3258 4.4368 1.1465 10.0542 9.8319 1.1680 1.0539 2.2018 1.8230 1.2734 2.2821 1.1614 2.3808 1.0499 9.4180 6.4309 6.6163 6.2996 6.6192 8.6605 1.0384 1.0985 1.0283 1.0938 1.0848 1.0862 1.0887 1.1037 1.0931 1.0921 1.0970 1.1058 1.0982 1.1014 1.0922</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0006 0.0035 0.0068 0.0120 0.0096 0.0111 0.0118 0.0476 0.0731 0.0867 0.1138 0.1514 0.1188 0.0624 0.2455 0.1795 0.2810 0.6606 0.4325 0.2763 0.5315 0.5932 0.8996 0.6461 1.2612 1.6791 1.4730 1.6058 1.3154 1.8128 1.4231 1.6795 0.5314 0.8010 0.4978 1.2546 1.3357 2.4497 0.5252 0.6893 3.4666 0.7305 0.7430 0.7682 0.6730 0.9335 1.8579 0.7766 0.7876 3.3241 1.6214 1.4430 1.4039 0.8988 1.0395 1.5243 1.2882 0.9834 0.8526 0.9108 1.8094 3.8724 4.0703 1.6617 1.3340 4.4985 1.2104 11.1137 11.0516 1.3717 1.2687 2.6786 2.2377 1.5780 2.8570 1.4872 3.0652 1.3822 12.9842 9.2674 9.9566 9.5919 10.1188 13.5799 5.2004 5.7815 5.5413 6.0153 6.2561 6.2848 6.3207 6.4496 6.3979 6.3947 6.4596 6.5147 6.5000 6.5255 6.6358</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3366 0.1235 0.0943 1.6891 4.0853 0.0225 0.0458 0.6092 0.5382 2.4885 5.0279 0.9078 1.8020 1.5882 2.4159 0.0406 8.5914 8.7308 0.1163 0.0020 1.4818 10.4613 4.9947 4.8823 8.4147 7.7613 0.0049 4.8511 8.1502 3.5105 11.9287 1.5973 40.9581 44.4801 73.4735 2.5314 1.6470 1.3217 0.0137 2.7005 9.1058 0.3562 1.4668 0.0689 5.1902 8.2189 0.1211 0.4892 0.3991 14.1766 10.2319 15.9004 9.8832 1.6579 11.2353 4.8192 42.4545 2.4395 0.0068 1.8950 3.8060 77.3356 111.8544 16.4141 0.1695 134.5222 10.1553 6.1575 1.9466 35.8225 13.4899 7.1329 33.2036 6.5998 117.4517 18.7048 45.0333 11.0188 617.2650 31.3360 2.3408 2.8446 66.8772 220.0780 96.7850 41.3828 25.0700 52.6387 0.1530 4.6371 7.4503 8.5365 34.0344 16.3546 19.8305 9.7276 21.9272 11.3171 11.6855</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.01 -0.18 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.05 -0.01 0.00 0.13 0.00 -0.01 0.04 0.04 0.00 0.05 -0.04 0.00 0.06 -0.01 0.00 0.19 -0.01 -0.01 0.14 0.05 -0.01 0.10 -0.04 0.00 0.11 0.00 -0.01 0.13 0.02 0.02 -0.29 0.00 0.00 -0.10 -0.02 0.00 0.18 0.01 -0.01 0.01 0.08 0.00 0.03 -0.08 0.00 0.04 -0.02 0.00 0.28 -0.01 -0.01 0.18 0.08 -0.01 0.12 -0.08 0.00 0.13 0.00 -0.01 0.17 0.04 0.05 -0.53 -0.13 -0.13 -0.25 0.15 0.15 -0.19 0.00 -0.02 -0.11 0.01 0.01 -0.11 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 0.08 -0.04 0.22 0.01 0.04 -0.22 -0.01 0.00 0.00 -0.06 0.00 0.00 0.04 -0.04 0.23 0.02 0.04 -0.22 0.00 0.00 0.01 0.01 0.00 0.00 -0.08 -0.01 0.00 0.01 0.01 -0.01 -0.16 0.00 0.00 0.15 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